diff options
Diffstat (limited to 'var')
173 files changed, 11646 insertions, 478 deletions
diff --git a/var/spack/repos/builtin/packages/ImageMagick/package.py b/var/spack/repos/builtin/packages/ImageMagick/package.py index b0ccba1009..0b474285ce 100644 --- a/var/spack/repos/builtin/packages/ImageMagick/package.py +++ b/var/spack/repos/builtin/packages/ImageMagick/package.py @@ -26,38 +26,32 @@ from spack import * class Imagemagick(Package): - """ImageMagick is a image processing library""" - homepage = "http://www.imagemagic.org" + """ImageMagick is a software suite to create, edit, compose, + or convert bitmap images.""" - # ------------------------------------------------------------------------- - # ImageMagick does not keep around anything but *-10 versions, so - # this URL may change. If you want the bleeding edge, you can - # uncomment it and see if it works but you may need to try to - # fetch a newer version (-6, -7, -8, -9, etc.) or you can stick - # wtih the older, stable, archived -10 versions below. - # - # TODO: would be nice if spack had a way to recommend avoiding a - # TODO: bleeding edge version, but not comment it out. - # ------------------------------------------------------------------------- - # version('6.9.0-6', 'c1bce7396c22995b8bdb56b7797b4a1b', - # url="http://www.imagemagick.org/download/ImageMagick-6.9.0-6.tar.bz2") + homepage = "http://www.imagemagick.org" + url = "https://github.com/ImageMagick/ImageMagick/archive/7.0.2-7.tar.gz" - # ------------------------------------------------------------------------- - # *-10 versions are archived, so these versions should fetch reliably. - # ------------------------------------------------------------------------- - version( - '6.8.9-10', - 'aa050bf9785e571c956c111377bbf57c', - url="http://sourceforge.net/projects/imagemagick/files/old-sources/6.x/6.8/ImageMagick-6.8.9-10.tar.gz/download") + version('7.0.2-7', 'c59cdc8df50e481b2bd1afe09ac24c08') + version('7.0.2-6', 'aa5689129c39a5146a3212bf5f26d478') depends_on('jpeg') + depends_on('pango') depends_on('libtool', type='build') depends_on('libpng') depends_on('freetype') depends_on('fontconfig') depends_on('libtiff') + depends_on('ghostscript') + depends_on('ghostscript-fonts') + + def url_for_version(self, version): + return "https://github.com/ImageMagick/ImageMagick/archive/{0}.tar.gz".format(version) def install(self, spec, prefix): - configure("--prefix=%s" % prefix) + gs_font_dir = join_path(spec['ghostscript-fonts'].prefix.share, "font") + configure('--prefix={0}'.format(prefix), + '--with-gs-font-dir={0}'.format(gs_font_dir)) make() - make("install") + make('check') + make('install') diff --git a/var/spack/repos/builtin/packages/adios/package.py b/var/spack/repos/builtin/packages/adios/package.py index 59e0a451a9..01834383b8 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -1,41 +1,127 @@ -import os +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## from spack import * class Adios(Package): - """ - The Adaptable IO System (ADIOS) provides a simple, + """The Adaptable IO System (ADIOS) provides a simple, flexible way for scientists to describe the data in their code that may need to be written, - read, or processed outside of the running simulation + read, or processed outside of the running simulation. """ homepage = "http://www.olcf.ornl.gov/center-projects/adios/" - url = "https://github.com/ornladios/ADIOS/archive/v1.9.0.tar.gz" + url = "https://github.com/ornladios/ADIOS/archive/v1.10.0.tar.gz" + version('1.10.0', 'eff450a4c0130479417cfd63186957f3') version('1.9.0', '310ff02388bbaa2b1c1710ee970b5678') + variant('shared', default=True, + description='Builds a shared version of the library') + + variant('fortran', default=False, + description='Enable Fortran bindings support') + + variant('mpi', default=True, description='Enable MPI support') + variant('infiniband', default=False, description='Enable infiniband support') + + variant('zlib', default=True, description='Enable szip transform support') + variant('szip', default=False, description='Enable szip transform support') + variant('hdf5', default=False, description='Enable HDF5 transport support') + variant('netcdf', default=False, description='Enable NetCDF transport support') + # Lots of setting up here for this package # module swap PrgEnv-intel PrgEnv-$COMP # module load cray-netcdf/4.3.3.1 # module load cray-hdf5/1.8.14 # module load python/2.7.10 - depends_on('hdf5') - depends_on('mxml') + + depends_on('autoconf', type='build') + depends_on('automake', type='build') + depends_on('libtool', type='build') + depends_on('python', type='build') + + depends_on('mpi', when='+mpi') + depends_on('mxml@2.9:') + # optional transformations + depends_on('zlib', when='+zlib') + depends_on('szip', when='+szip') + # optional transports + depends_on('hdf5', when='+hdf5') + depends_on('netcdf', when='+netcdf') + + def validate(self, spec): + """ + Checks if incompatible variants have been activated at the same time + :param spec: spec of the package + :raises RuntimeError: in case of inconsistencies + """ + if '+fortran' in spec and not self.compiler.fc: + msg = 'cannot build a fortran variant without a fortran compiler' + raise RuntimeError(msg) def install(self, spec, prefix): - configure_args = ["--prefix=%s" % prefix, - "--with-mxml=%s" % spec['mxml'].prefix, - "--with-hdf5=%s" % spec['hdf5'].prefix, - "--with-netcdf=%s" % os.environ["NETCDF_DIR"], - "--with-infiniband=no", - "MPICC=cc", "MPICXX=CC", "MPIFC=ftn", - "CPPFLAGS=-DMPICH_IGNORE_CXX_SEEK"] - - if spec.satisfies('%gcc'): - configure_args.extend(["CC=gcc", "CXX=g++", "FC=gfortran"]) - - configure(*configure_args) + self.validate(spec) + # Handle compilation after spec validation + extra_args = [] + + # required, otherwise building its python bindings on ADIOS will fail + extra_args.append("CFLAGS=-fPIC") + + # always build external MXML, even in ADIOS 1.10.0+ + extra_args.append('--with-mxml=%s' % spec['mxml'].prefix) + + if '+shared' in spec: + extra_args.append('--enable-shared') + + if '+mpi' in spec: + extra_args.append('--with-mpi') + if '+infiniband' in spec: + extra_args.append('--with-infiniband') + else: + extra_args.append('--with-infiniband=no') + + if '+fortran' in spec: + extra_args.append('--enable-fortran') + else: + extra_args.append('--disable-fortran') + + if '+zlib' in spec: + extra_args.append('--with-zlib=%s' % spec['zlib'].prefix) + if '+szip' in spec: + extra_args.append('--with-szip=%s' % spec['szip'].prefix) + if '+hdf5' in spec: + extra_args.append('--with-hdf5=%s' % spec['hdf5'].prefix) + if '+netcdf' in spec: + extra_args.append('--with-netcdf=%s' % spec['netcdf'].prefix) + + sh = which('sh') + sh('./autogen.sh') + + configure("--prefix=%s" % prefix, + *extra_args) make() make("install") diff --git a/var/spack/repos/builtin/packages/antlr/package.py b/var/spack/repos/builtin/packages/antlr/package.py index 891061c62f..804460ce14 100644 --- a/var/spack/repos/builtin/packages/antlr/package.py +++ b/var/spack/repos/builtin/packages/antlr/package.py @@ -26,6 +26,11 @@ from spack import * class Antlr(Package): + """ANTLR (ANother Tool for Language Recognition) is a powerful parser + generator for reading, processing, executing, or translating structured + text or binary files. It's widely used to build languages, tools, and + frameworks. From a grammar, ANTLR generates a parser that can build and + walk parse trees.""" homepage = "http://www.antlr.org" url = "https://github.com/antlr/antlr/tarball/v2.7.7" diff --git a/var/spack/repos/builtin/packages/ape/package.py b/var/spack/repos/builtin/packages/ape/package.py index b1647798b5..48e436804f 100644 --- a/var/spack/repos/builtin/packages/ape/package.py +++ b/var/spack/repos/builtin/packages/ape/package.py @@ -45,6 +45,13 @@ class Ape(Package): '--with-libxc-prefix=%s' % spec['libxc'].prefix ]) + # When preprocessor expands macros (i.e. CFLAGS) defined as quoted + # strings the result may be > 132 chars and is terminated. + # This will look to a compiler as an Unterminated character constant + # and produce Line truncated errors. To vercome this, add flags to + # let compiler know that the entire line is meaningful. + # TODO: For the lack of better approach, assume that clang is mixed + # with GNU fortran. if spec.satisfies('%clang') or spec.satisfies('%gcc'): args.extend([ 'FCFLAGS=-O2 -ffree-line-length-none' diff --git a/var/spack/repos/builtin/packages/arpack-ng/package.py b/var/spack/repos/builtin/packages/arpack-ng/package.py index 728c2345f2..0e71125d41 100644 --- a/var/spack/repos/builtin/packages/arpack-ng/package.py +++ b/var/spack/repos/builtin/packages/arpack-ng/package.py @@ -26,8 +26,7 @@ from spack import * class ArpackNg(Package): - """ - ARPACK-NG is a collection of Fortran77 subroutines designed to solve large + """ARPACK-NG is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems. Important Features: @@ -53,6 +52,7 @@ class ArpackNg(Package): arpack-ng is replacing arpack almost everywhere. """ + homepage = 'https://github.com/opencollab/arpack-ng' url = 'https://github.com/opencollab/arpack-ng/archive/3.3.0.tar.gz' diff --git a/var/spack/repos/builtin/packages/asciidoc/package.py b/var/spack/repos/builtin/packages/asciidoc/package.py index be8db684f5..811d34afa8 100644 --- a/var/spack/repos/builtin/packages/asciidoc/package.py +++ b/var/spack/repos/builtin/packages/asciidoc/package.py @@ -26,8 +26,9 @@ from spack import * class Asciidoc(Package): - """ A presentable text document format for writing articles, UNIX man + """A presentable text document format for writing articles, UNIX man pages and other small to medium sized documents.""" + homepage = "http://asciidoc.org" url = "http://downloads.sourceforge.net/project/asciidoc/asciidoc/8.6.9/asciidoc-8.6.9.tar.gz" diff --git a/var/spack/repos/builtin/packages/astyle/package.py b/var/spack/repos/builtin/packages/astyle/package.py index 815c184577..eecdcfdad7 100644 --- a/var/spack/repos/builtin/packages/astyle/package.py +++ b/var/spack/repos/builtin/packages/astyle/package.py @@ -26,10 +26,10 @@ from spack import * class Astyle(Package): - """ - A Free, Fast, and Small Automatic Formatter for C, C++, C++/CLI, + """A Free, Fast, and Small Automatic Formatter for C, C++, C++/CLI, Objective-C, C#, and Java Source Code. """ + homepage = "http://astyle.sourceforge.net/" url = "http://downloads.sourceforge.net/project/astyle/astyle/astyle%202.04/astyle_2.04_linux.tar.gz" diff --git a/var/spack/repos/builtin/packages/atk/package.py b/var/spack/repos/builtin/packages/atk/package.py index d5b6933ec3..0a7d48774d 100644 --- a/var/spack/repos/builtin/packages/atk/package.py +++ b/var/spack/repos/builtin/packages/atk/package.py @@ -42,7 +42,7 @@ class Atk(Package): def url_for_version(self, version): """Handle atk's version-based custom URLs.""" url = 'http://ftp.gnome.org/pub/gnome/sources/atk' - return 'url+/%s/atk-%s.tar.xz' % (version.up_to(2), version) + return url + '/%s/atk-%s.tar.xz' % (version.up_to(2), version) def install(self, spec, prefix): configure("--prefix=%s" % prefix) diff --git a/var/spack/repos/builtin/packages/autoconf/package.py b/var/spack/repos/builtin/packages/autoconf/package.py index 2de1c390db..5eb7f3347b 100644 --- a/var/spack/repos/builtin/packages/autoconf/package.py +++ b/var/spack/repos/builtin/packages/autoconf/package.py @@ -34,6 +34,8 @@ class Autoconf(Package): version('2.69', '82d05e03b93e45f5a39b828dc9c6c29b') version('2.62', '6c1f3b3734999035d77da5024aab4fbd') + version('2.59', 'd4d45eaa1769d45e59dcb131a4af17a0') + version('2.13', '9de56d4a161a723228220b0f425dc711') depends_on('m4', type='build') diff --git a/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch b/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch new file mode 100644 index 0000000000..4f4441bbe9 --- /dev/null +++ b/var/spack/repos/builtin/packages/bliss/Makefile.spack.patch @@ -0,0 +1,62 @@ +--- old/Makefile.spack ++++ new/Makefile.spack +@@ -0,0 +1,59 @@ ++# Set PREFIX to the install location for both building and installing ++# Set GMP_PREFIX to the location where GMP is installed ++ ++SRCS = \ ++ bliss_C.cc \ ++ defs.cc \ ++ graph.cc \ ++ heap.cc \ ++ orbit.cc \ ++ partition.cc \ ++ timer.cc \ ++ uintseqhash.cc \ ++ utils.cc ++ ++all: libbliss.la bliss libbliss_gmp.la bliss_gmp ++ ++libbliss.la: $(SRCS:%.cc=%.lo) ++ libtool --mode=link --tag=CXX c++ -g -O3 \ ++ -rpath $(PREFIX)/lib -o $@ $^ ++libbliss_gmp.la: $(SRCS:%.cc=%.gmp.lo) ++ libtool --mode=link --tag=CXX c++ -g -O3 \ ++ -rpath $(PREFIX)/lib -o $@ $^ -L$(GMP_PREFIX)/lib -lgmp ++ ++bliss: bliss.lo libbliss.la ++ libtool --mode=link --tag=CXX c++ -g -O3 -o $@ $^ ++ ++bliss_gmp: bliss.gmp.lo libbliss_gmp.la ++ libtool --mode=link --tag=CXX c++ -g -O3 -o $@ $^ ++ ++%.lo: %.cc ++ libtool --mode=compile --tag=CXX c++ -g -O3 -o $@ -c $*.cc ++%.gmp.lo: %.cc ++ libtool --mode=compile --tag=CXX c++ -g -O3 -o $@ \ ++ -c -DBLISS_USE_GMP $*.cc ++ ++install: ++ mkdir -p $(PREFIX)/bin ++ mkdir -p $(PREFIX)/include/bliss ++ mkdir -p $(PREFIX)/lib ++ libtool --mode=install cp bliss $(PREFIX)/bin/bliss ++ libtool --mode=install cp bliss_gmp $(PREFIX)/bin/bliss_gmp ++ libtool --mode=install cp bignum.hh $(PREFIX)/include/bliss/bignum.hh ++ libtool --mode=install cp bliss_C.h $(PREFIX)/include/bliss/bliss_C.h ++ libtool --mode=install cp defs.hh $(PREFIX)/include/bliss/defs.hh ++ libtool --mode=install cp graph.hh $(PREFIX)/include/bliss/graph.hh ++ libtool --mode=install cp heap.hh $(PREFIX)/include/bliss/heap.hh ++ libtool --mode=install cp kqueue.hh $(PREFIX)/include/bliss/kqueue.hh ++ libtool --mode=install cp kstack.hh $(PREFIX)/include/bliss/kstack.hh ++ libtool --mode=install cp orbit.hh $(PREFIX)/include/bliss/orbit.hh ++ libtool --mode=install cp partition.hh \ ++ $(PREFIX)/include/bliss/partition.hh ++ libtool --mode=install cp timer.hh $(PREFIX)/include/bliss/timer.hh ++ libtool --mode=install cp uintseqhash.hh \ ++ $(PREFIX)/include/bliss/uintseqhash.hh ++ libtool --mode=install cp utils.hh $(PREFIX)/include/bliss/utils.hh ++ libtool --mode=install cp libbliss.la $(PREFIX)/lib/libbliss.la ++ libtool --mode=install cp libbliss_gmp.la $(PREFIX)/lib/libbliss_gmp.la ++ ++.PHONY: all install diff --git a/var/spack/repos/builtin/packages/bliss/package.py b/var/spack/repos/builtin/packages/bliss/package.py new file mode 100644 index 0000000000..a81a806807 --- /dev/null +++ b/var/spack/repos/builtin/packages/bliss/package.py @@ -0,0 +1,50 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Bliss(Package): + """bliss: A Tool for Computing Automorphism Groups and Canonical + Labelings of Graphs""" + + homepage = "http://www.tcs.hut.fi/Software/bliss/" + url = "http://www.tcs.hut.fi/Software/bliss/bliss-0.73.zip" + + version('0.73', '72f2e310786923b5c398ba0fc40b42ce') + + # Note: Bliss can also be built without gmp, but we don't support this yet + + depends_on("gmp") + depends_on("libtool", type='build') + + patch("Makefile.spack.patch") + + def install(self, spec, prefix): + # The Makefile isn't portable; use our own instead + makeargs = ["-f", "Makefile.spack", + "PREFIX=%s" % prefix, "GMP_PREFIX=%s" % spec["gmp"].prefix] + make(*makeargs) + make("install", *makeargs) diff --git a/var/spack/repos/builtin/packages/boost/package.py b/var/spack/repos/builtin/packages/boost/package.py index 690a05a150..0d4ccc7ea3 100644 --- a/var/spack/repos/builtin/packages/boost/package.py +++ b/var/spack/repos/builtin/packages/boost/package.py @@ -23,7 +23,6 @@ # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## from spack import * -import spack import sys import os @@ -114,7 +113,8 @@ class Boost(Package): description="Build single-threaded versions of libraries") variant('icu_support', default=False, description="Include ICU support (for regex/locale libraries)") - variant('graph', default=False, description="Build the Boost Graph library") + variant('graph', default=False, + description="Build the Boost Graph library") depends_on('icu', when='+icu_support') depends_on('python', when='+python') @@ -138,11 +138,15 @@ class Boost(Package): def determine_toolset(self, spec): if spec.satisfies("platform=darwin"): return 'darwin' + else: + platform = 'linux' toolsets = {'g++': 'gcc', 'icpc': 'intel', 'clang++': 'clang'} + if spec.satisfies('@1.47:'): + toolsets['icpc'] += '-' + platform for cc, toolset in toolsets.iteritems(): if cc in self.compiler.cxx_names: return toolset @@ -160,16 +164,13 @@ class Boost(Package): join_path(spec['python'].prefix.bin, 'python')) with open('user-config.jam', 'w') as f: - compiler_wrapper = join_path(spack.build_env_path, 'c++') - f.write("using {0} : : {1} ;\n".format(boostToolsetId, - compiler_wrapper)) if '+mpi' in spec: f.write('using mpi : %s ;\n' % join_path(spec['mpi'].prefix.bin, 'mpicxx')) if '+python' in spec: f.write('using python : %s : %s ;\n' % - (spec['python'].version, + (spec['python'].version.up_to(2), join_path(spec['python'].prefix.bin, 'python'))) def determine_b2_options(self, spec, options): @@ -202,7 +203,6 @@ class Boost(Package): multithreaded} must be enabled""") options.extend([ - 'toolset=%s' % self.determine_toolset(spec), 'link=%s' % ','.join(linkTypes), '--layout=tagged']) diff --git a/var/spack/repos/builtin/packages/bpp-core/package.py b/var/spack/repos/builtin/packages/bpp-core/package.py index 40360a03b3..f716a2ee05 100644 --- a/var/spack/repos/builtin/packages/bpp-core/package.py +++ b/var/spack/repos/builtin/packages/bpp-core/package.py @@ -33,7 +33,7 @@ class BppCore(Package): version('2.2.0', '5789ed2ae8687d13664140cd77203477') - depends_on('cmake') + depends_on('cmake', type='build') def install(self, spec, prefix): cmake('-DBUILD_TESTING=FALSE', '.', *std_cmake_args) diff --git a/var/spack/repos/builtin/packages/bpp-phyl/package.py b/var/spack/repos/builtin/packages/bpp-phyl/package.py index 62db8d5545..4ff77f1540 100644 --- a/var/spack/repos/builtin/packages/bpp-phyl/package.py +++ b/var/spack/repos/builtin/packages/bpp-phyl/package.py @@ -33,7 +33,7 @@ class BppPhyl(Package): version('2.2.0', '5c40667ec0bf37e0ecaba321be932770') - depends_on('cmake') + depends_on('cmake', type='build') depends_on('bpp-core') depends_on('bpp-seq') diff --git a/var/spack/repos/builtin/packages/bpp-seq/package.py b/var/spack/repos/builtin/packages/bpp-seq/package.py index 7132c668b3..15c99da2b1 100644 --- a/var/spack/repos/builtin/packages/bpp-seq/package.py +++ b/var/spack/repos/builtin/packages/bpp-seq/package.py @@ -33,7 +33,7 @@ class BppSeq(Package): version('2.2.0', '44adef0ff4d5ca4e69ccf258c9270633') - depends_on('cmake') + depends_on('cmake', type='build') depends_on('bpp-core') def install(self, spec, prefix): diff --git a/var/spack/repos/builtin/packages/bpp-suite/package.py b/var/spack/repos/builtin/packages/bpp-suite/package.py index 41e90e375d..ef7f25a7ce 100644 --- a/var/spack/repos/builtin/packages/bpp-suite/package.py +++ b/var/spack/repos/builtin/packages/bpp-suite/package.py @@ -35,8 +35,8 @@ class BppSuite(Package): version('2.2.0', 'd8b29ad7ccf5bd3a7beb701350c9e2a4') # FIXME: Add dependencies if required. - depends_on('cmake') - depends_on('texinfo') + depends_on('cmake', type='build') + depends_on('texinfo', type='build') depends_on('bpp-core') depends_on('bpp-seq') depends_on('bpp-phyl') diff --git a/var/spack/repos/builtin/packages/cairo/package.py b/var/spack/repos/builtin/packages/cairo/package.py index ddb8d2fd03..b2911e126a 100644 --- a/var/spack/repos/builtin/packages/cairo/package.py +++ b/var/spack/repos/builtin/packages/cairo/package.py @@ -37,6 +37,7 @@ class Cairo(Package): depends_on("glib") depends_on("pixman") depends_on("freetype") + depends_on("pkg-config", type="build") depends_on("fontconfig@2.10.91:") # Require newer version of fontconfig. def install(self, spec, prefix): diff --git a/var/spack/repos/builtin/packages/caliper/package.py b/var/spack/repos/builtin/packages/caliper/package.py index e5aed5ed65..113bef61b8 100644 --- a/var/spack/repos/builtin/packages/caliper/package.py +++ b/var/spack/repos/builtin/packages/caliper/package.py @@ -26,8 +26,7 @@ from spack import * class Caliper(Package): - """ - Caliper is a generic context annotation system. It gives programmers the + """Caliper is a generic context annotation system. It gives programmers the ability to provide arbitrary program context information to (performance) tools at runtime. """ diff --git a/var/spack/repos/builtin/packages/cdd/Makefile.spack.patch b/var/spack/repos/builtin/packages/cdd/Makefile.spack.patch new file mode 100644 index 0000000000..4c97187a57 --- /dev/null +++ b/var/spack/repos/builtin/packages/cdd/Makefile.spack.patch @@ -0,0 +1,22 @@ +--- old/Makefile.spack ++++ new/Makefile.spack +@@ -0,0 +1,19 @@ ++# Set PREFIX to the install location for both building and installing ++ ++all: cdd dplex_test ++ ++cdd: cdd.lo cddio.lo cddarith.lo dplex.lo setoper.lo ++ libtool --mode=link --tag=CC cc -g -O2 -o $@ $^ ++ ++dplex_test: dplex.lo dplex_test.lo setoper.lo ++ libtool --mode=link --tag=CC cc -g -O2 -o $@ $^ ++ ++%.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O2 -c $*.c ++ ++install: ++ mkdir -p $(PREFIX)/bin ++ libtool --mode=install cp cdd $(PREFIX)/bin/cdd ++ libtool --mode=install cp dplex_test $(PREFIX)/bin/dplex_test ++ ++.PHONY: all install diff --git a/var/spack/repos/builtin/packages/cdd/package.py b/var/spack/repos/builtin/packages/cdd/package.py new file mode 100644 index 0000000000..8896942bae --- /dev/null +++ b/var/spack/repos/builtin/packages/cdd/package.py @@ -0,0 +1,52 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Cdd(Package): + """The program cdd+ (cdd, respectively) is a C++ (ANSI C) + implementation of the Double Description Method [MRTT53] for + generating all vertices (i.e. extreme points) and extreme rays of + a general convex polyhedron given by a system of linear + inequalities""" + homepage = "https://www.inf.ethz.ch/personal/fukudak/cdd_home/cdd.html" + url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-061a.tar.gz" + + def url_for_version(self, version): + return ("ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-%s.tar.gz" % + str(version.dotted()).replace('.', '')) + + version('0.61a', '22c24a7a9349dd7ec0e24531925a02d9') + + depends_on("libtool", type="build") + + patch("Makefile.spack.patch") + + def install(self, spec, prefix): + # The Makefile isn't portable; use our own instead + makeargs = ["-f", "Makefile.spack", "PREFIX=%s" % prefix] + make(*makeargs) + make("install", *makeargs) diff --git a/var/spack/repos/builtin/packages/cddlib/package.py b/var/spack/repos/builtin/packages/cddlib/package.py new file mode 100644 index 0000000000..ced5f46d1f --- /dev/null +++ b/var/spack/repos/builtin/packages/cddlib/package.py @@ -0,0 +1,58 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Cddlib(Package): + """The C-library cddlib is a C implementation of the Double Description + Method of Motzkin et al. for generating all vertices (i.e. extreme points) + and extreme rays of a general convex polyhedron in R^d given by a system + of linear inequalities""" + homepage = "https://www.inf.ethz.ch/personal/fukudak/cdd_home/" + # This is the original download url. It is currently down [2016-08-23], + # but should be reinstated or updated once the issue is resolved. + # url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cddlib-094h.tar.gz" + url = "http://pkgs.fedoraproject.org/lookaside/pkgs/cddlib/cddlib-094h.tar.gz/1467d270860bbcb26d3ebae424690e7c/cddlib-094h.tar.gz" + + def url_for_version(self, version): + # Since the commit id is part of the version, we can't + # auto-generate the string, and we need to explicitly list all + # known versions here. Currently, there is only one version. + if str(version) == '0.94h': + return "http://pkgs.fedoraproject.org/lookaside/pkgs/cddlib/cddlib-094h.tar.gz/1467d270860bbcb26d3ebae424690e7c/cddlib-094h.tar.gz" + raise InstallError("Unsupported version %s" % str(version)) + + version('0.94h', '1467d270860bbcb26d3ebae424690e7c') + + # Note: It should be possible to build cddlib also without gmp + + depends_on("gmp") + depends_on("libtool", type="build") + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make("install") diff --git a/var/spack/repos/builtin/packages/cdo/package.py b/var/spack/repos/builtin/packages/cdo/package.py index 7400c3a56c..a2f04e5b35 100644 --- a/var/spack/repos/builtin/packages/cdo/package.py +++ b/var/spack/repos/builtin/packages/cdo/package.py @@ -34,7 +34,11 @@ class Cdo(Package): version('1.6.9', 'bf0997bf20e812f35e10188a930e24e2') + variant('mpi', default=True) + depends_on('netcdf') + depends_on('netcdf+mpi', when='+mpi') + depends_on('netcdf~mpi', when='~mpi') def install(self, spec, prefix): configure('--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/cfitsio/package.py b/var/spack/repos/builtin/packages/cfitsio/package.py index c68b3ffc0d..35d9662f6f 100644 --- a/var/spack/repos/builtin/packages/cfitsio/package.py +++ b/var/spack/repos/builtin/packages/cfitsio/package.py @@ -26,11 +26,12 @@ from spack import * class Cfitsio(Package): - """ - CFITSIO is a library of C and Fortran subroutines for reading and writing + """CFITSIO is a library of C and Fortran subroutines for reading and writing data files in FITS (Flexible Image Transport System) data format. """ + homepage = 'http://heasarc.gsfc.nasa.gov/fitsio/' + version('3.370', 'abebd2d02ba5b0503c633581e3bfa116') def url_for_version(self, v): diff --git a/var/spack/repos/builtin/packages/cityhash/package.py b/var/spack/repos/builtin/packages/cityhash/package.py index d6d7f51558..85d948cc57 100644 --- a/var/spack/repos/builtin/packages/cityhash/package.py +++ b/var/spack/repos/builtin/packages/cityhash/package.py @@ -27,6 +27,8 @@ from spack.util.environment import * class Cityhash(Package): + """CityHash, a family of hash functions for strings.""" + homepage = "https://github.com/google/cityhash" url = "https://github.com/google/cityhash" diff --git a/var/spack/repos/builtin/packages/cmake/intel-c-gnu11.patch b/var/spack/repos/builtin/packages/cmake/intel-c-gnu11.patch new file mode 100644 index 0000000000..afe6f871ec --- /dev/null +++ b/var/spack/repos/builtin/packages/cmake/intel-c-gnu11.patch @@ -0,0 +1,23 @@ +diff --git a/Modules/Compiler/Intel-C.cmake b/Modules/Compiler/Intel-C.cmake +index eb9602a..edca154 100644 +--- a/Modules/Compiler/Intel-C.cmake ++++ b/Modules/Compiler/Intel-C.cmake +@@ -16,14 +16,14 @@ endif() + + if (NOT CMAKE_C_COMPILER_VERSION VERSION_LESS 15.0.0) + set(CMAKE_C11_STANDARD_COMPILE_OPTION "${_std}=c11") +- set(CMAKE_C11_EXTENSION_COMPILE_OPTION "${_std}=c11") ++ set(CMAKE_C11_EXTENSION_COMPILE_OPTION "${_std}=gnu11") + endif() + +-if (NOT CMAKE_C_COMPILER_VERSION VERSION_LESS 12.1) ++if (NOT CMAKE_C_COMPILER_VERSION VERSION_LESS 12.0) + set(CMAKE_C90_STANDARD_COMPILE_OPTION "${_std}=c89") +- set(CMAKE_C90_EXTENSION_COMPILE_OPTION "${_std}=c89") ++ set(CMAKE_C90_EXTENSION_COMPILE_OPTION "${_std}=gnu89") + set(CMAKE_C99_STANDARD_COMPILE_OPTION "${_std}=c99") +- set(CMAKE_C99_EXTENSION_COMPILE_OPTION "${_std}=c99") ++ set(CMAKE_C99_EXTENSION_COMPILE_OPTION "${_std}=gnu99") + endif() + + if(NOT CMAKE_C_COMPILER_VERSION VERSION_LESS 12.1) diff --git a/var/spack/repos/builtin/packages/cmake/package.py b/var/spack/repos/builtin/packages/cmake/package.py index 90a7c20d19..0c16adcef7 100644 --- a/var/spack/repos/builtin/packages/cmake/package.py +++ b/var/spack/repos/builtin/packages/cmake/package.py @@ -31,6 +31,7 @@ class Cmake(Package): homepage = 'https://www.cmake.org' url = 'https://cmake.org/files/v3.4/cmake-3.4.3.tar.gz' + version('3.6.1', 'd6dd661380adacdb12f41b926ec99545') version('3.6.0', 'aa40fbecf49d99c083415c2411d12db9') version('3.5.2', '701386a1b5ec95f8d1075ecf96383e02') version('3.5.1', 'ca051f4a66375c89d1a524e726da0296') @@ -41,19 +42,28 @@ class Cmake(Package): version('3.0.2', 'db4c687a31444a929d2fdc36c4dfb95f') version('2.8.10.2', '097278785da7182ec0aea8769d06860c') - variant('ncurses', default=True, - description='Enables the build of the ncurses gui') - variant('openssl', default=True, - description="Enables CMake's OpenSSL features") - variant('qt', default=False, description='Enables the build of cmake-gui') - variant('doc', default=False, - description='Enables the generation of html and man page docs') - - depends_on('ncurses', when='+ncurses') - depends_on('openssl', when='+openssl') - depends_on('qt', when='+qt') + variant('ownlibs', default=False, description='Use CMake-provided third-party libraries') + variant('qt', default=False, description='Enables the build of cmake-gui') + variant('doc', default=False, description='Enables the generation of html and man page documentation') + variant('openssl', default=True, description="Enables CMake's OpenSSL features") + variant('ncurses', default=True, description='Enables the build of the ncurses gui') + + depends_on('curl', when='~ownlibs') + depends_on('expat', when='~ownlibs') + # depends_on('jsoncpp', when='~ownlibs') # circular dependency + depends_on('zlib', when='~ownlibs') + depends_on('bzip2', when='~ownlibs') + depends_on('xz', when='~ownlibs') + depends_on('libarchive', when='~ownlibs') + depends_on('qt', when='+qt') depends_on('python@2.7.11:', when='+doc', type='build') - depends_on('py-sphinx', when='+doc', type='build') + depends_on('py-sphinx', when='+doc', type='build') + depends_on('openssl', when='+openssl') + depends_on('ncurses', when='+ncurses') + + # Cannot build with Intel, should be fixed in 3.6.2 + # https://gitlab.kitware.com/cmake/cmake/issues/16226 + patch('intel-c-gnu11.patch', when='@3.6.0:3.6.1') def url_for_version(self, version): """Handle CMake's version-based custom URLs.""" @@ -76,12 +86,25 @@ class Cmake(Package): # Consistency check self.validate(spec) - # configure, build, install: - options = ['--prefix=%s' % prefix] - options.append('--parallel=%s' % str(make_jobs)) + options = [ + '--prefix={0}'.format(prefix), + '--parallel={0}'.format(make_jobs), + # jsoncpp requires CMake to build + # use CMake-provided library to avoid circular dependency + '--no-system-jsoncpp' + ] + + if '+ownlibs' in spec: + # Build and link to the CMake-provided third-party libraries + options.append('--no-system-libs') + else: + # Build and link to the Spack-installed third-party libraries + options.append('--system-libs') if '+qt' in spec: options.append('--qt-gui') + else: + options.append('--no-qt-gui') if '+doc' in spec: options.append('--sphinx-html') @@ -91,6 +114,10 @@ class Cmake(Package): options.append('--') options.append('-DCMAKE_USE_OPENSSL=ON') - configure(*options) + bootstrap = Executable('./bootstrap') + bootstrap(*options) + make() + if self.run_tests: + make('test') # some tests fail, takes forever make('install') diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 5f59286323..052c7a971c 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -42,7 +42,7 @@ class Cp2k(Package): variant('mpi', default=True, description='Enable MPI support') variant('plumed', default=False, description='Enable PLUMED support') - depends_on('python') # Build dependency + depends_on('python', type='build') depends_on('lapack') depends_on('blas') @@ -52,12 +52,12 @@ class Cp2k(Package): depends_on('scalapack', when='+mpi') depends_on('plumed+shared+mpi', when='+plumed+mpi') depends_on('plumed+shared~mpi', when='+plumed~mpi') + depends_on('pexsi', when='+mpi') # TODO : add dependency on libint # TODO : add dependency on libsmm, libxsmm # TODO : add dependency on elpa # TODO : add dependency on CUDA - # TODO : add dependency on PEXSI # TODO : add dependency on QUIP # TODO : add dependency on libwannier90 @@ -88,6 +88,7 @@ class Cp2k(Package): } cppflags = [ '-D__FFTW3', + '-D__LIBPEXSI', '-I' + spec['fftw'].prefix.include ] fcflags = copy.deepcopy(optflags[self.spec.compiler.name]) @@ -144,11 +145,28 @@ class Cp2k(Package): '-D__parallel', '-D__SCALAPACK' ]) + fcflags.extend([ + '-I' + join_path(spec['pexsi'].prefix, 'fortran') + ]) ldflags.extend([ '-L' + spec['scalapack'].prefix.lib ]) + libs.extend([ + join_path(spec['pexsi'].prefix.lib, 'libpexsi.a'), + join_path(spec['superlu-dist'].prefix.lib, + 'libsuperlu_dist.a'), + join_path( + spec['parmetis'].prefix.lib, + 'libparmetis.{0}'.format(dso_suffix) + ), + join_path( + spec['metis'].prefix.lib, + 'libmetis.{0}'.format(dso_suffix) + ), + ]) libs.extend(spec['scalapack'].scalapack_shared_libs) - + libs.extend(self.spec['mpi'].mpicxx_shared_libs) + libs.extend(self.compiler.stdcxx_libs) # LAPACK / BLAS ldflags.extend([ '-L' + spec['lapack'].prefix.lib, diff --git a/var/spack/repos/builtin/packages/cube/package.py b/var/spack/repos/builtin/packages/cube/package.py index 09237f87c3..8c835b3886 100644 --- a/var/spack/repos/builtin/packages/cube/package.py +++ b/var/spack/repos/builtin/packages/cube/package.py @@ -22,13 +22,11 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * class Cube(Package): - """ - Cube the profile viewer for Score-P and Scalasca profiles. It displays a + """Cube the profile viewer for Score-P and Scalasca profiles. It displays a multi-dimensional performance space consisting of the dimensions: - performance metric - call path diff --git a/var/spack/repos/builtin/packages/datamash/package.py b/var/spack/repos/builtin/packages/datamash/package.py index ef30c50ebe..85adeca996 100644 --- a/var/spack/repos/builtin/packages/datamash/package.py +++ b/var/spack/repos/builtin/packages/datamash/package.py @@ -26,8 +26,7 @@ from spack import * class Datamash(Package): - """ - GNU datamash is a command-line program which performs basic numeric, + """GNU datamash is a command-line program which performs basic numeric, textual and statistical operations on input textual data files. """ diff --git a/var/spack/repos/builtin/packages/dyninst/package.py b/var/spack/repos/builtin/packages/dyninst/package.py index 90c83bdc3a..3df7ca551d 100644 --- a/var/spack/repos/builtin/packages/dyninst/package.py +++ b/var/spack/repos/builtin/packages/dyninst/package.py @@ -28,10 +28,13 @@ from spack import * class Dyninst(Package): """API for dynamic binary instrumentation. Modify programs while they are executing without recompiling, re-linking, or re-executing.""" + homepage = "https://paradyn.org" - url = "http://www.dyninst.org/sites/default/files/downloads/dyninst/8.1.2/DyninstAPI-8.1.2.tgz" + url = "https://github.com/dyninst/dyninst/archive/v9.2.0.tar.gz" list_url = "http://www.dyninst.org/downloads/dyninst-8.x" + version('9.2.0', 'ad023f85e8e57837ed9de073b59d6bab', + url="https://github.com/dyninst/dyninst/archive/v9.2.0.tar.gz") version('9.1.0', '5c64b77521457199db44bec82e4988ac', url="http://www.paradyn.org/release9.1.0/DyninstAPI-9.1.0.tgz") version('8.2.1', 'abf60b7faabe7a2e4b54395757be39c7', @@ -41,13 +44,25 @@ class Dyninst(Package): version('8.1.1', 'd1a04e995b7aa70960cd1d1fac8bd6ac', url="http://www.paradyn.org/release8.1/DyninstAPI-8.1.1.tgz") + variant('stat_dysect', default=False, + description="patch for STAT's DySectAPI") + depends_on("libelf") depends_on("libdwarf") depends_on("boost@1.42:") depends_on('cmake', type='build') + patch('stat_dysect.patch', when='+stat_dysect') + patch('stackanalysis_h.patch', when='@9.2.0') + # new version uses cmake def install(self, spec, prefix): + if spec.satisfies('@:8.1'): + configure("--prefix=" + prefix) + make() + make("install") + return + libelf = spec['libelf'].prefix libdwarf = spec['libdwarf'].prefix diff --git a/var/spack/repos/builtin/packages/dyninst/stackanalysis_h.patch b/var/spack/repos/builtin/packages/dyninst/stackanalysis_h.patch new file mode 100644 index 0000000000..2c04d935d9 --- /dev/null +++ b/var/spack/repos/builtin/packages/dyninst/stackanalysis_h.patch @@ -0,0 +1,11 @@ +--- a/dataflowAPI/h/stackanalysis.h 2016-06-29 14:54:14.000000000 -0700 ++++ b/dataflowAPI/h/stackanalysis.h 2016-08-02 09:50:13.619079000 -0700 +@@ -331,7 +331,7 @@ + + // To build intervals, we must replay the effect of each instruction. + // To avoid sucking enormous time, we keep those transfer functions around... +- typedef std::map<ParseAPI::Block *, std::map<Offset, TransferFuncs>> ++ typedef std::map<ParseAPI::Block *, std::map<Offset, TransferFuncs> > + InstructionEffects; + + DATAFLOW_EXPORT StackAnalysis(); diff --git a/var/spack/repos/builtin/packages/dyninst/stat_dysect.patch b/var/spack/repos/builtin/packages/dyninst/stat_dysect.patch new file mode 100644 index 0000000000..c15403683f --- /dev/null +++ b/var/spack/repos/builtin/packages/dyninst/stat_dysect.patch @@ -0,0 +1,96 @@ +From 3aebb41ce0ea5b578a1ebf6810446c660066c525 Mon Sep 17 00:00:00 2001 +From: Jesper Puge Nielsen <nielsen34@llnl.gov> +Date: Wed, 12 Aug 2015 21:07:52 -0700 +Subject: [PATCH] =?UTF-8?q?Exposed=20stackwalker=20and=20proc=20callback=20status=20to=20DySect +=20=C3c?= +MIME-Version: 1.0 +Content-Type: text/plain; charset=UTF-8 +Content-Transfer-Encoding: 8bit + +--- + dyninstAPI/h/BPatch_process.h | 13 +++++++++++++ + dyninstAPI/src/BPatch_process.C | 18 ++++++++++++++++++ + dyninstAPI/src/dynProcess.h | 3 ++- + 3 files changed, 33 insertions(+), 1 deletions(-) + +diff --git a/dyninstAPI/h/BPatch_process.h b/dyninstAPI/h/BPatch_process.h +index 5e01bbb..1316bb2 100644 +--- a/dyninstAPI/h/BPatch_process.h ++++ b/dyninstAPI/h/BPatch_process.h +@@ -225,6 +225,10 @@ class BPATCH_DLL_EXPORT BPatch_process : public BPatch_addressSpace { + // + // this function should go away as soon as Paradyn links against Dyninst + PCProcess *lowlevel_process() const { return llproc; } ++ ++ // Expose walker from Dyninst proces ++ void *get_walker() const; ++ + // These internal funcs trigger callbacks registered to matching events + bool triggerStopThread(instPoint *intPoint, func_instance *intFunc, + int cb_ID, void *retVal); +@@ -281,6 +285,15 @@ class BPATCH_DLL_EXPORT BPatch_process : public BPatch_addressSpace { + + bool continueExecution(); + ++ // BPatch_process::keepStopped ++ // ++ // Changes the desired process stat to prevent ++ // Dyninst from resuming the process after ++ // handling the current event. ++ // Must be called from an event handler. ++ ++ void keepStopped(); ++ + // BPatch_process::terminateExecution + // + // Terminate mutatee process +diff --git a/dyninstAPI/src/BPatch_process.C b/dyninstAPI/src/BPatch_process.C +index 115f215..809e797 100644 +--- a/dyninstAPI/src/BPatch_process.C ++++ b/dyninstAPI/src/BPatch_process.C +@@ -507,6 +507,19 @@ bool BPatch_process::continueExecution() + } + + /* ++ * BPatch_process::keepStopped ++ * ++ * Changes the desired process stat to prevent ++ * Dyninst from resuming the process after ++ * handling the current event. ++ * Must be called from an event handler. ++ */ ++void BPatch_process::keepStopped() ++{ ++ llproc->setDesiredProcessState(PCProcess::ps_stopped); ++} ++ ++/* + * BPatch_process::terminateExecution + * + * Kill the thread. +@@ -1754,3 +1767,8 @@ bool BPatch_process::protectAnalyzedCode() + } + return ret; + } ++ ++void *BPatch_process::get_walker() const ++{ ++ return llproc->get_walker(); ++} +diff --git a/dyninstAPI/src/dynProcess.h b/dyninstAPI/src/dynProcess.h +index 54b0c6e..00721d1 100644 +--- a/dyninstAPI/src/dynProcess.h ++++ b/dyninstAPI/src/dynProcess.h +@@ -302,7 +302,8 @@ public: + // Stackwalking internals + bool walkStack(pdvector<Frame> &stackWalk, PCThread *thread); + bool getActiveFrame(Frame &frame, PCThread *thread); +- ++ Dyninst::Stackwalker::Walker *get_walker() { return stackwalker_; } ++ + void addSignalHandler(Address, unsigned); + bool isInSignalHandler(Address addr); + +-- +1.7.1 + diff --git a/var/spack/repos/builtin/packages/eigen/package.py b/var/spack/repos/builtin/packages/eigen/package.py index 36d6850c1a..42dc24e373 100644 --- a/var/spack/repos/builtin/packages/eigen/package.py +++ b/var/spack/repos/builtin/packages/eigen/package.py @@ -26,10 +26,8 @@ from spack import * class Eigen(Package): - """ - Eigen is a C++ template library for linear algebra - - Matrices, vectors, numerical solvers, and related algorithms + """Eigen is a C++ template library for linear algebra matrices, + vectors, numerical solvers, and related algorithms. """ homepage = 'http://eigen.tuxfamily.org/' diff --git a/var/spack/repos/builtin/packages/espresso/package.py b/var/spack/repos/builtin/packages/espresso/package.py index 447964f286..3dca1ba187 100644 --- a/var/spack/repos/builtin/packages/espresso/package.py +++ b/var/spack/repos/builtin/packages/espresso/package.py @@ -23,17 +23,16 @@ # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## from spack import * - import os class Espresso(Package): - """ - QE is an integrated suite of Open-Source computer codes for + """QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. """ + homepage = 'http://quantum-espresso.org' url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz' diff --git a/var/spack/repos/builtin/packages/expat/package.py b/var/spack/repos/builtin/packages/expat/package.py index 7d0fdae1d4..0262bf1e3f 100644 --- a/var/spack/repos/builtin/packages/expat/package.py +++ b/var/spack/repos/builtin/packages/expat/package.py @@ -28,15 +28,16 @@ from spack import * class Expat(Package): """<eXpat/> is an XML parser library written in C""" homepage = "http://expat.sourceforge.net/" - url = "http://downloads.sourceforge.net/project/expat/expat/2.1.0/expat-2.1.0.tar.gz" - version('2.1.0', 'dd7dab7a5fea97d2a6a43f511449b7cd') - - depends_on('cmake', type='build') + version('2.2.0', '2f47841c829facb346eb6e3fab5212e2', + url="http://downloads.sourceforge.net/project/expat/expat/2.2.0/expat-2.2.0.tar.bz2") + version('2.1.0', 'dd7dab7a5fea97d2a6a43f511449b7cd', + url="http://downloads.sourceforge.net/project/expat/expat/2.1.0/expat-2.1.0.tar.gz") def install(self, spec, prefix): + configure('--prefix={0}'.format(prefix)) - with working_dir('spack-build', create=True): - cmake('..', *std_cmake_args) - make() - make('install') + make() + if self.run_tests: + make('check') + make('install') diff --git a/var/spack/repos/builtin/packages/fftw/package.py b/var/spack/repos/builtin/packages/fftw/package.py index 570cd1bbdd..3069e39226 100644 --- a/var/spack/repos/builtin/packages/fftw/package.py +++ b/var/spack/repos/builtin/packages/fftw/package.py @@ -22,8 +22,6 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - - from spack import * @@ -33,12 +31,12 @@ class Fftw(Package): size, and of both real and complex data (as well as of even/odd data, i.e. the discrete cosine/sine transforms or DCT/DST). We believe that FFTW, which is free software, should become the FFT - library of choice for most applications. + library of choice for most applications.""" - """ homepage = "http://www.fftw.org" url = "http://www.fftw.org/fftw-3.3.4.tar.gz" + version('3.3.5', '6cc08a3b9c7ee06fdd5b9eb02e06f569') version('3.3.4', '2edab8c06b24feeb3b82bbb3ebf3e7b3') variant( @@ -60,10 +58,13 @@ class Fftw(Package): # targets are supported def install(self, spec, prefix): - options = ['--prefix=%s' % prefix, - '--enable-shared', - '--enable-threads'] - # Add support for OpenMP + options = [ + '--prefix={0}'.format(prefix), + '--enable-shared', + '--enable-threads' + ] + + # Add support for OpenMP if '+openmp' in spec: # Note: Apple's Clang does not support OpenMP. if spec.satisfies('%clang'): @@ -78,17 +79,25 @@ class Fftw(Package): configure(*options) make() + if self.run_tests: + make("check") make("install") if '+float' in spec: configure('--enable-float', *options) make() + if self.run_tests: + make("check") make("install") if '+long_double' in spec: configure('--enable-long-double', *options) make() + if self.run_tests: + make("check") make("install") if '+quad' in spec: configure('--enable-quad-precision', *options) make() + if self.run_tests: + make("check") make("install") diff --git a/var/spack/repos/builtin/packages/fontconfig/package.py b/var/spack/repos/builtin/packages/fontconfig/package.py index 0d7e47f228..bed27e6e02 100644 --- a/var/spack/repos/builtin/packages/fontconfig/package.py +++ b/var/spack/repos/builtin/packages/fontconfig/package.py @@ -36,7 +36,9 @@ class Fontconfig(Package): depends_on('libxml2') def install(self, spec, prefix): - configure("--prefix=%s" % prefix, "--enable-libxml2") + configure("--prefix=%s" % prefix, + "--enable-libxml2", + "--disable-docs") make() make("install") diff --git a/var/spack/repos/builtin/packages/gcc/package.py b/var/spack/repos/builtin/packages/gcc/package.py index 72a5cb22f8..3be3948b59 100644 --- a/var/spack/repos/builtin/packages/gcc/package.py +++ b/var/spack/repos/builtin/packages/gcc/package.py @@ -10,14 +10,17 @@ class Gcc(Package): Objective-C, Fortran, and Java.""" homepage = "https://gcc.gnu.org" - url = "http://open-source-box.org/gcc/gcc-4.9.2/gcc-4.9.2.tar.bz2" - list_url = 'http://open-source-box.org/gcc/' + url = "http://ftp.gnu.org/gnu/gcc/gcc-4.9.2/gcc-4.9.2.tar.bz2" + list_url = 'http://ftp.gnu.org/gnu/gcc/' list_depth = 2 + version('6.2.0', '9768625159663b300ae4de2f4745fcc4') version('6.1.0', '8fb6cb98b8459f5863328380fbf06bd1') version('5.4.0', '4c626ac2a83ef30dfb9260e6f59c2b30') version('5.3.0', 'c9616fd448f980259c31de613e575719') version('5.2.0', 'a51bcfeb3da7dd4c623e27207ed43467') + version('5.1.0', 'd5525b1127d07d215960e6051c5da35e') + version('4.9.4', '87c24a4090c1577ba817ec6882602491') version('4.9.3', '6f831b4d251872736e8e9cc09746f327') version('4.9.2', '4df8ee253b7f3863ad0b86359cd39c43') version('4.9.1', 'fddf71348546af523353bd43d34919c1') @@ -33,6 +36,9 @@ class Gcc(Package): variant('gold', default=sys.platform != 'darwin', description="Build the gold linker plugin for ld-based LTO") + variant('piclibs', + default=False, + description="Build PIC versions of libgfortran.a and libstdc++.a") depends_on("mpfr") depends_on("gmp") @@ -50,6 +56,8 @@ class Gcc(Package): else: provides('golang', when='@4.7.1:') + patch('piclibs.patch', when='+piclibs') + def install(self, spec, prefix): # libjava/configure needs a minor fix to install into spack paths. filter_file(r"'@.*@'", "'@[[:alnum:]]*@'", 'libjava/configure', diff --git a/var/spack/repos/builtin/packages/gcc/piclibs.patch b/var/spack/repos/builtin/packages/gcc/piclibs.patch new file mode 100644 index 0000000000..0ecb793067 --- /dev/null +++ b/var/spack/repos/builtin/packages/gcc/piclibs.patch @@ -0,0 +1,62 @@ +diff --git a/libgfortran/Makefile.in b/libgfortran/Makefile.in +index 62b9f7a..7666fdb 100644 +--- a/libgfortran/Makefile.in ++++ b/libgfortran/Makefile.in +@@ -357,11 +357,11 @@ AUTOMAKE = @AUTOMAKE@ + AWK = @AWK@ + CC = @CC@ + CCDEPMODE = @CCDEPMODE@ +-CFLAGS = @CFLAGS@ ++CFLAGS = @CFLAGS@ -fPIC + CPP = @CPP@ +-CPPFLAGS = @CPPFLAGS@ ++CPPFLAGS = @CPPFLAGS@ -fPIC + CYGPATH_W = @CYGPATH_W@ +-DEFS = @DEFS@ ++DEFS = @DEFS@ -fPIC + DEPDIR = @DEPDIR@ + DSYMUTIL = @DSYMUTIL@ + DUMPBIN = @DUMPBIN@ +@@ -371,7 +371,7 @@ ECHO_T = @ECHO_T@ + EGREP = @EGREP@ + EXEEXT = @EXEEXT@ + FC = @FC@ +-FCFLAGS = @FCFLAGS@ ++FCFLAGS = @FCFLAGS@ -fPIC + FGREP = @FGREP@ + FPU_HOST_HEADER = @FPU_HOST_HEADER@ + GREP = @GREP@ +diff --git a/libstdc++-v3/Makefile.in b/libstdc++-v3/Makefile.in +index bede542..9b3e442 100644 +--- a/libstdc++-v3/Makefile.in ++++ b/libstdc++-v3/Makefile.in +@@ -115,7 +115,7 @@ CC = @CC@ + CCODECVT_CC = @CCODECVT_CC@ + CCOLLATE_CC = @CCOLLATE_CC@ + CCTYPE_CC = @CCTYPE_CC@ +-CFLAGS = @CFLAGS@ ++CFLAGS = @CFLAGS@ -fPIC + CLOCALE_CC = @CLOCALE_CC@ + CLOCALE_H = @CLOCALE_H@ + CLOCALE_INTERNAL_H = @CLOCALE_INTERNAL_H@ +@@ -124,7 +124,7 @@ CMESSAGES_H = @CMESSAGES_H@ + CMONEY_CC = @CMONEY_CC@ + CNUMERIC_CC = @CNUMERIC_CC@ + CPP = @CPP@ +-CPPFLAGS = @CPPFLAGS@ ++CPPFLAGS = @CPPFLAGS@ -fPIC + CPU_DEFINES_SRCDIR = @CPU_DEFINES_SRCDIR@ + CPU_OPT_BITS_RANDOM = @CPU_OPT_BITS_RANDOM@ + CPU_OPT_EXT_RANDOM = @CPU_OPT_EXT_RANDOM@ +@@ -139,7 +139,7 @@ CYGPATH_W = @CYGPATH_W@ + C_INCLUDE_DIR = @C_INCLUDE_DIR@ + DBLATEX = @DBLATEX@ + DEBUG_FLAGS = @DEBUG_FLAGS@ +-DEFS = @DEFS@ ++DEFS = @DEFS@ -fPIC + DOT = @DOT@ + DOXYGEN = @DOXYGEN@ + DSYMUTIL = @DSYMUTIL@ +-- +2.8.3 + diff --git a/var/spack/repos/builtin/packages/gdal/package.py b/var/spack/repos/builtin/packages/gdal/package.py index 4fdfafc992..4f54b3a841 100644 --- a/var/spack/repos/builtin/packages/gdal/package.py +++ b/var/spack/repos/builtin/packages/gdal/package.py @@ -26,14 +26,13 @@ from spack import * class Gdal(Package): - """ - GDAL is a translator library for raster and vector geospatial + """GDAL is a translator library for raster and vector geospatial data formats that is released under an X/MIT style Open Source license by the Open Source Geospatial Foundation. As a library, it presents a single raster abstract data model and vector abstract data model to the calling application for all supported formats. It also comes with a variety of useful command line - utilities for data translation and processing + utilities for data translation and processing. """ homepage = "http://www.gdal.org/" diff --git a/var/spack/repos/builtin/packages/gdb/package.py b/var/spack/repos/builtin/packages/gdb/package.py index 9145009fa4..a14e166ed4 100644 --- a/var/spack/repos/builtin/packages/gdb/package.py +++ b/var/spack/repos/builtin/packages/gdb/package.py @@ -22,16 +22,15 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * class Gdb(Package): """GDB, the GNU Project debugger, allows you to see what is going on - `inside' another program while it executes -- or what another - program was doing at the moment it crashed. - + 'inside' another program while it executes -- or what another + program was doing at the moment it crashed. """ + homepage = "https://www.gnu.org/software/gdb" url = "http://ftp.gnu.org/gnu/gdb/gdb-7.10.tar.gz" diff --git a/var/spack/repos/builtin/packages/ghostscript-fonts/package.py b/var/spack/repos/builtin/packages/ghostscript-fonts/package.py new file mode 100644 index 0000000000..0f82ed5fb6 --- /dev/null +++ b/var/spack/repos/builtin/packages/ghostscript-fonts/package.py @@ -0,0 +1,37 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class GhostscriptFonts(Package): + """Ghostscript Fonts""" + + homepage = "http://ghostscript.com/" + url = "ftp://ftp.imagemagick.org/pub/ImageMagick/delegates/ghostscript-fonts-std-8.11.tar.gz" + + version('8.11', '6865682b095f8c4500c54b285ff05ef6') + + def install(self, spec, prefix): + install_tree('.', join_path(prefix.share, 'font')) diff --git a/var/spack/repos/builtin/packages/ghostscript/package.py b/var/spack/repos/builtin/packages/ghostscript/package.py index c22b90088e..f63ebac0c1 100644 --- a/var/spack/repos/builtin/packages/ghostscript/package.py +++ b/var/spack/repos/builtin/packages/ghostscript/package.py @@ -26,16 +26,20 @@ from spack import * class Ghostscript(Package): - """an interpreter for the PostScript language and for PDF. """ + """An interpreter for the PostScript language and for PDF.""" + homepage = "http://ghostscript.com/" - url = "http://downloads.ghostscript.com/public/old-gs-releases/ghostscript-9.18.tar.gz" + url = "http://downloads.ghostscript.com/public/old-gs-releases/ghostscript-9.18.tar.gz" version('9.18', '33a47567d7a591c00a253caddd12a88a') parallel = False + depends_on('libtiff') + def install(self, spec, prefix): - configure("--prefix=%s" % prefix, "--enable-shared") + configure('--prefix={0}'.format(prefix), + '--with-system-libtiff') make() - make("install") + make('install') diff --git a/var/spack/repos/builtin/packages/git-lfs/package.py b/var/spack/repos/builtin/packages/git-lfs/package.py new file mode 100644 index 0000000000..a080660721 --- /dev/null +++ b/var/spack/repos/builtin/packages/git-lfs/package.py @@ -0,0 +1,42 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class GitLfs(Package): + """Tool for managing large files with Git.""" + + homepage = "https://git-lfs.github.com" + url = "https://github.com/github/git-lfs/archive/v1.4.1.tar.gz" + + version('1.4.1', 'c62a314d96d3a30af4d98fa3305ad317') + + depends_on('go@1.5:', type='build') + depends_on('git@1.8.2:', type='run') + + def install(self, spec, prefix): + bootstrap = Executable('./scripts/bootstrap') + bootstrap() + install('bin/git-lfs', prefix.bin) diff --git a/var/spack/repos/builtin/packages/git/package.py b/var/spack/repos/builtin/packages/git/package.py index 3cc879088d..ed058e0a68 100644 --- a/var/spack/repos/builtin/packages/git/package.py +++ b/var/spack/repos/builtin/packages/git/package.py @@ -32,6 +32,13 @@ class Git(Package): homepage = "http://git-scm.com" url = "https://github.com/git/git/tarball/v2.7.1" + version('2.9.3', 'b0edfc0f3cb046aec7ed68a4b7282a75') + version('2.9.2', '3ff8a9b30fd5c99a02e6d6585ab543fc') + version('2.9.1', 'a5d806743a992300b45f734d1667ddd2') + version('2.9.0', 'bf33a13c2adc05bc9d654c415332bc65') + version('2.8.4', '86afb10254c3803894c9863fb5896bb6') + version('2.8.3', '0e19f31f96f9364fd247b8dc737dacfd') + version('2.8.2', '3d55550880af98f6e35c7f1d7c5aecfe') version('2.8.1', '1308448d95afa41a4135903f22262fc8') version('2.8.0', 'eca687e46e9750121638f258cff8317b') version('2.7.3', 'fa1c008b56618c355a32ba4a678305f6') diff --git a/var/spack/repos/builtin/packages/glib/package.py b/var/spack/repos/builtin/packages/glib/package.py index 2720831e4f..94ef95e7ab 100644 --- a/var/spack/repos/builtin/packages/glib/package.py +++ b/var/spack/repos/builtin/packages/glib/package.py @@ -30,17 +30,19 @@ class Glib(Package): providing data structure handling for C, portability wrappers and interfaces for such runtime functionality as an event loop, threads, dynamic loading and an object system.""" + homepage = "https://developer.gnome.org/glib/" url = "http://ftp.gnome.org/pub/gnome/sources/glib/2.42/glib-2.42.1.tar.xz" version('2.49.4', 'e2c87c03017b0cd02c4c73274b92b148') + version('2.48.1', '67bd3b75c9f6d5587b457dc01cdcd5bb') version('2.42.1', '89c4119e50e767d3532158605ee9121a') depends_on('libffi') depends_on('zlib') depends_on('pkg-config', type='build') depends_on('gettext') - depends_on('pcre+utf', when='@2.49:') + depends_on('pcre+utf', when='@2.48:') # The following patch is needed for gcc-6.1 patch('g_date_strftime.patch', when='@2.42.1') diff --git a/var/spack/repos/builtin/packages/globus_toolkit/package.py b/var/spack/repos/builtin/packages/globus_toolkit/package.py new file mode 100644 index 0000000000..5cec13a5af --- /dev/null +++ b/var/spack/repos/builtin/packages/globus_toolkit/package.py @@ -0,0 +1,40 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class GlobusToolkit(Package): + """The Globus Toolkit is an open source software toolkit used for building + grids""" + + homepage = "http://toolkit.globus.org" + url = "http://toolkit.globus.org/ftppub/gt6/installers/src/globus_toolkit-6.0.1470089956.tar.gz" + + version('6.0.1470089956', 'b77fe3cc5a5844df995688b0e630d077') + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make('install') diff --git a/var/spack/repos/builtin/packages/gmsh/package.py b/var/spack/repos/builtin/packages/gmsh/package.py index 72f490e2f4..1d375f2186 100644 --- a/var/spack/repos/builtin/packages/gmsh/package.py +++ b/var/spack/repos/builtin/packages/gmsh/package.py @@ -26,8 +26,7 @@ from spack import * class Gmsh(Package): - """ - Gmsh is a free 3D finite element grid generator with a built-in CAD engine + """Gmsh is a free 3D finite element grid generator with a built-in CAD engine and post-processor. Its design goal is to provide a fast, light and user-friendly meshing tool with parametric input and advanced visualization capabilities. Gmsh is built around four modules: geometry, mesh, solver and @@ -35,6 +34,7 @@ class Gmsh(Package): either interactively using the graphical user interface or in ASCII text files using Gmsh's own scripting language. """ + homepage = 'http://gmsh.info' url = 'http://gmsh.info/src/gmsh-2.11.0-source.tgz' diff --git a/var/spack/repos/builtin/packages/go/package.py b/var/spack/repos/builtin/packages/go/package.py index ff2c2f6781..259498c145 100644 --- a/var/spack/repos/builtin/packages/go/package.py +++ b/var/spack/repos/builtin/packages/go/package.py @@ -25,7 +25,7 @@ class Go(Package): # to-do, make non-c self-hosting compilers feasible without backflips # should be a dep on external go compiler depends_on('go-bootstrap', type='build') - depends_on('git') + depends_on('git', type='alldeps') def install(self, spec, prefix): bash = which('bash') diff --git a/var/spack/repos/builtin/packages/gobject-introspection/package.py b/var/spack/repos/builtin/packages/gobject-introspection/package.py new file mode 100644 index 0000000000..02ec87826d --- /dev/null +++ b/var/spack/repos/builtin/packages/gobject-introspection/package.py @@ -0,0 +1,49 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class GobjectIntrospection(Package): + """The GObject Introspection is used to describe the program APIs and + collect them in a uniform, machine readable format.Cairo is a 2D graphics + library with support for multiple output""" + + homepage = "https://wiki.gnome.org/Projects/GObjectIntrospection" + url = "http://ftp.gnome.org/pub/gnome/sources/gobject-introspection/1.48/gobject-introspection-1.48.0.tar.xz" + + version('1.48.0', '01301fa9019667d48e927353e08bc218') + + # version 1.48.0 build fails with glib 2.49.4 + depends_on("glib@2.48.1") + depends_on("python") + depends_on("cairo") + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + # we need to filter this file to avoid an overly long hashbang line + filter_file('@PYTHON@', 'python', + 'tools/g-ir-tool-template.in') + make() + make("install") diff --git a/var/spack/repos/builtin/packages/graphlib/package.py b/var/spack/repos/builtin/packages/graphlib/package.py index 0c3cd9b649..1e0eb2bf3b 100644 --- a/var/spack/repos/builtin/packages/graphlib/package.py +++ b/var/spack/repos/builtin/packages/graphlib/package.py @@ -27,10 +27,11 @@ from spack import * class Graphlib(Package): """Library to create, manipulate, and export graphs Graphlib.""" - homepage = "http://https://github.com/lee218llnl/graphlib" - url = "https://github.com/lee218llnl/graphlib/archive/v2.0.0.tar.gz" + homepage = "https://github.com/LLNL/graphlib" + url = "https://github.com/LLNL/graphlib/archive/v2.0.0.tar.gz" version('2.0.0', '43c6df84f1d38ba5a5dce0ae19371a70') + version('3.0.0', '625d199f97ab1b84cbc8daabcaee5e2a') depends_on('cmake', type='build') diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index d39c9738ef..8611dc2026 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -22,7 +22,6 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * @@ -57,7 +56,7 @@ class Gromacs(Package): depends_on('plumed+mpi', when='+plumed+mpi') depends_on('plumed~mpi', when='+plumed~mpi') depends_on('fftw') - depends_on('cmake', type='build') + depends_on('cmake@2.8.8:', type='build') # TODO : add GPU support diff --git a/var/spack/repos/builtin/packages/hdf5-blosc/package.py b/var/spack/repos/builtin/packages/hdf5-blosc/package.py index b9c19dff62..088c1e9d9b 100644 --- a/var/spack/repos/builtin/packages/hdf5-blosc/package.py +++ b/var/spack/repos/builtin/packages/hdf5-blosc/package.py @@ -49,9 +49,10 @@ def _install_shlib(name, src, dst): class Hdf5Blosc(Package): """Blosc filter for HDF5""" homepage = "https://github.com/Blosc/hdf5-blosc" - url = "https://github.com/Blosc/hdf5-blosc/archive/master.zip" + url = "https://github.com/Blosc/hdf5-blosc" - version('master', '02c04acbf4bec66ec8a35bf157d1c9de') + version('master', git='https://github.com/Blosc/hdf5-blosc', + branch='master') depends_on("c-blosc") depends_on("hdf5") diff --git a/var/spack/repos/builtin/packages/ibmisc/package.py b/var/spack/repos/builtin/packages/ibmisc/package.py index 8e83058e94..736886df96 100644 --- a/var/spack/repos/builtin/packages/ibmisc/package.py +++ b/var/spack/repos/builtin/packages/ibmisc/package.py @@ -34,7 +34,7 @@ class Ibmisc(CMakePackage): depends_on('blitz', when='+blitz') depends_on('netcdf-cxx4', when='+netcdf') depends_on('udunits2', when='+udunits2') - depends_on('googletest', when='+googletest') + depends_on('googletest', when='+googletest', type='build') depends_on('py-cython', when='+python', type=nolink) depends_on('py-numpy', when='+python', type=nolink) depends_on('boost', when='+boost') diff --git a/var/spack/repos/builtin/packages/itstool/package.py b/var/spack/repos/builtin/packages/itstool/package.py new file mode 100644 index 0000000000..b8b2b4459f --- /dev/null +++ b/var/spack/repos/builtin/packages/itstool/package.py @@ -0,0 +1,44 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Itstool(Package): + """ITS Tool allows you to translate your XML documents with PO files, using + rules from the W3C Internationalization Tag Set (ITS) to determine what + to translate and how to separate it into PO file messages.""" + + homepage = "http://itstool.org/" + url = "http://files.itstool.org/itstool/itstool-2.0.2.tar.bz2" + + version('2.0.2', 'd472d877a7bc49899a73d442085b2f93') + version('2.0.1', '40935cfb08228488bd45575e5f001a34') + version('2.0.0', 'd8c702c3e8961db83d04182c2aa4730b') + version('1.2.0', 'c0925f6869e33af8e7fe56848c129152') + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make('install') diff --git a/var/spack/repos/builtin/packages/jsoncpp/package.py b/var/spack/repos/builtin/packages/jsoncpp/package.py new file mode 100644 index 0000000000..5169b338ee --- /dev/null +++ b/var/spack/repos/builtin/packages/jsoncpp/package.py @@ -0,0 +1,49 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Jsoncpp(Package): + """JsonCpp is a C++ library that allows manipulating JSON values, + including serialization and deserialization to and from strings. + It can also preserve existing comment in unserialization/serialization + steps, making it a convenient format to store user input files.""" + + homepage = "https://github.com/open-source-parsers/jsoncpp" + url = "https://github.com/open-source-parsers/jsoncpp/archive/1.7.3.tar.gz" + + version('1.7.3', 'aff6bfb5b81d9a28785429faa45839c5') + + depends_on('cmake', type='build') + # depends_on('python', type='test') + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + cmake('..', '-DBUILD_SHARED_LIBS=ON', *std_cmake_args) + + make() + if self.run_tests: + make('test') # Python needed to run tests + make('install') diff --git a/var/spack/repos/builtin/packages/julia/package.py b/var/spack/repos/builtin/packages/julia/package.py index 536ce69236..6ccaa11c90 100644 --- a/var/spack/repos/builtin/packages/julia/package.py +++ b/var/spack/repos/builtin/packages/julia/package.py @@ -24,6 +24,8 @@ ############################################################################## from spack import * +import os +import sys class Julia(Package): @@ -33,31 +35,42 @@ class Julia(Package): version('master', git='https://github.com/JuliaLang/julia.git', branch='master') + version('release-0.5', + git='https://github.com/JuliaLang/julia.git', branch='release-0.5') version('release-0.4', git='https://github.com/JuliaLang/julia.git', branch='release-0.4') version('0.4.6', 'd88db18c579049c23ab8ef427ccedf5d', preferred=True) version('0.4.5', '69141ff5aa6cee7c0ec8c85a34aa49a6') version('0.4.3', '8a4a59fd335b05090dd1ebefbbe5aaac') + # TODO: Split these out into jl-hdf5, jl-mpi packages etc. + variant("cxx", default=False, description="Prepare for Julia Cxx package") + variant("hdf5", default=False, description="Install Julia HDF5 package") + variant("mpi", default=False, description="Install Julia MPI package") + variant("plot", default=False, + description="Install Julia plotting packages") + variant("python", default=False, + description="Install Julia Python package") + patch('gc.patch', when='@0.4:0.4.5') - patch('gc.patch', when='@release-0.4') patch('openblas.patch', when='@0.4:0.4.5') + variant('binutils', default=sys.platform != 'darwin', + description="Build via binutils") + # Build-time dependencies: - # depends_on("awk", type='build') - # depends_on("m4", type='build') - # depends_on("pkg-config", type='build') + # depends_on("awk") + depends_on("m4", type="build") + # depends_on("pkg-config") # Combined build-time and run-time dependencies: - depends_on("binutils", type=nolink) - depends_on("cmake @2.8:", type=nolink) - depends_on("git", type=nolink) - depends_on("openssl", type=nolink) - depends_on("python @2.7:2.999", type=nolink) - - # I think that Julia requires the dependencies above, but it - # builds fine (on my system) without these. We should enable them - # as necessary. + # (Yes, these are run-time dependencies used by Julia's package manager.) + depends_on("binutils", when='+binutils') + depends_on("cmake @2.8:") + depends_on("curl") + depends_on("git") # I think Julia @0.5: doesn't use git any more + depends_on("openssl") + depends_on("python @2.7:2.999") # Run-time dependencies: # depends_on("arpack") @@ -93,10 +106,15 @@ class Julia(Package): # USE_SYSTEM_LIBGIT2=0 # Run-time dependencies for Julia packages: - depends_on("hdf5", type='run') - depends_on("mpi", type='run') + depends_on("hdf5", when="+hdf5", type="run") + depends_on("mpi", when="+mpi", type="run") + depends_on("py-matplotlib", when="+plot", type="run") def install(self, spec, prefix): + # Julia needs git tags + if os.path.isfile(".git/shallow"): + git = which("git") + git("fetch", "--unshallow") # Explicitly setting CC, CXX, or FC breaks building libuv, one # of Julia's dependencies. This might be a Darwin-specific # problem. Given how Spack sets up compilers, Julia should @@ -107,12 +125,109 @@ class Julia(Package): # "CXX=c++", # "FC=fc", # "USE_SYSTEM_ARPACK=1", + "override USE_SYSTEM_CURL=1", # "USE_SYSTEM_FFTW=1", # "USE_SYSTEM_GMP=1", # "USE_SYSTEM_MPFR=1", # "USE_SYSTEM_PCRE=1", "prefix=%s" % prefix] + if "+cxx" in spec: + if "@master" not in spec: + raise InstallError( + "Variant +cxx requires the @master version of Julia") + options += [ + "BUILD_LLVM_CLANG=1", + "LLVM_ASSERTIONS=1", + "USE_LLVM_SHLIB=1"] with open('Make.user', 'w') as f: f.write('\n'.join(options) + '\n') make() make("install") + + # Julia's package manager needs a certificate + curl = which("curl") + cacert_file = join_path(prefix, "etc", "curl", "cacert.pem") + curl("--create-dirs", + "--output", cacert_file, + "https://curl.haxx.se/ca/cacert.pem") + + # Put Julia's compiler cache into a private directory + cachedir = join_path(prefix, "var", "julia", "cache") + mkdirp(cachedir) + + # Store Julia packages in a private directory + pkgdir = join_path(prefix, "var", "julia", "pkg") + mkdirp(pkgdir) + + # Configure Julia + with open(join_path(prefix, "etc", "julia", "juliarc.jl"), + "a") as juliarc: + if "@master" in spec or "@release-0.5" in spec: + # This is required for versions @0.5: + juliarc.write( + '# Point package manager to working certificates\n') + juliarc.write('LibGit2.set_ssl_cert_locations("%s")\n' % + cacert_file) + juliarc.write('\n') + juliarc.write('# Put compiler cache into a private directory\n') + juliarc.write('empty!(Base.LOAD_CACHE_PATH)\n') + juliarc.write('unshift!(Base.LOAD_CACHE_PATH, "%s")\n' % cachedir) + juliarc.write('\n') + juliarc.write('# Put Julia packages into a private directory\n') + juliarc.write('ENV["JULIA_PKGDIR"] = "%s"\n' % pkgdir) + juliarc.write('\n') + + # Install some commonly used packages + julia = Executable(join_path(prefix.bin, "julia")) + julia("-e", 'Pkg.init(); Pkg.update()') + + # Install HDF5 + if "+hdf5" in spec: + with open(join_path(prefix, "etc", "julia", "juliarc.jl"), + "a") as juliarc: + juliarc.write('# HDF5\n') + juliarc.write('push!(Libdl.DL_LOAD_PATH, "%s")\n' % + spec["hdf5"].prefix.lib) + juliarc.write('\n') + julia("-e", 'Pkg.add("HDF5"); using HDF5') + julia("-e", 'Pkg.add("JLD"); using JLD') + + # Install MPI + if "+mpi" in spec: + with open(join_path(prefix, "etc", "julia", "juliarc.jl"), + "a") as juliarc: + juliarc.write('# MPI\n') + juliarc.write('ENV["JULIA_MPI_C_COMPILER"] = "%s"\n' % + join_path(spec["mpi"].prefix.bin, "mpicc")) + juliarc.write('ENV["JULIA_MPI_Fortran_COMPILER"] = "%s"\n' % + join_path(spec["mpi"].prefix.bin, "mpifort")) + juliarc.write('\n') + julia("-e", 'Pkg.add("MPI"); using MPI') + + # Install Python + if "+python" in spec or "+plot" in spec: + with open(join_path(prefix, "etc", "julia", "juliarc.jl"), + "a") as juliarc: + juliarc.write('# Python\n') + juliarc.write('ENV["PYTHON"] = "%s"\n' % spec["python"].prefix) + juliarc.write('\n') + # Python's OpenSSL package installer complains: + # Error: PREFIX too long: 166 characters, but only 128 allowed + # Error: post-link failed for: openssl-1.0.2g-0 + julia("-e", 'Pkg.add("PyCall"); using PyCall') + + if "+plot" in spec: + julia("-e", 'Pkg.add("PyPlot"); using PyPlot') + julia("-e", 'Pkg.add("Colors"); using Colors') + # These require maybe Gtk and ImageMagick + julia("-e", 'Pkg.add("Plots"); using Plots') + julia("-e", 'Pkg.add("PlotRecipes"); using PlotRecipes') + julia("-e", 'Pkg.add("UnicodePlots"); using UnicodePlots') + julia("-e", """\ +using Plots +using UnicodePlots +unicodeplots() +plot(x->sin(x)*cos(x), linspace(0, 2pi)) +""") + + julia("-e", 'Pkg.status()') diff --git a/var/spack/repos/builtin/packages/launchmon/package.py b/var/spack/repos/builtin/packages/launchmon/package.py index d7c96a03d8..c2b289da4f 100644 --- a/var/spack/repos/builtin/packages/launchmon/package.py +++ b/var/spack/repos/builtin/packages/launchmon/package.py @@ -36,6 +36,8 @@ class Launchmon(Package): depends_on('autoconf', type='build') depends_on('automake', type='build') depends_on('libtool', type='build') + depends_on('libgcrypt') + depends_on('libgpg-error') def install(self, spec, prefix): configure( diff --git a/var/spack/repos/builtin/packages/libarchive/package.py b/var/spack/repos/builtin/packages/libarchive/package.py index 0cf3932957..e439bf894f 100644 --- a/var/spack/repos/builtin/packages/libarchive/package.py +++ b/var/spack/repos/builtin/packages/libarchive/package.py @@ -28,14 +28,30 @@ from spack import * class Libarchive(Package): """libarchive: C library and command-line tools for reading and writing tar, cpio, zip, ISO, and other archive formats.""" + homepage = "http://www.libarchive.org" url = "http://www.libarchive.org/downloads/libarchive-3.1.2.tar.gz" + version('3.2.1', 'afa257047d1941a565216edbf0171e72') version('3.1.2', 'efad5a503f66329bb9d2f4308b5de98a') version('3.1.1', '1f3d883daf7161a0065e42a15bbf168f') version('3.1.0', '095a287bb1fd687ab50c85955692bf3a') + depends_on('zlib') + depends_on('bzip2') + depends_on('lzma') + depends_on('lz4') + depends_on('xz') + depends_on('lzo') + depends_on('nettle') + depends_on('openssl') + depends_on('libxml2') + depends_on('expat') + def install(self, spec, prefix): - configure("--prefix=%s" % prefix) + configure('--prefix={0}'.format(prefix)) + make() - make("install") + if self.run_tests: + make('check') # cannot build test suite with Intel compilers + make('install') diff --git a/var/spack/repos/builtin/packages/libiconv/gets.patch b/var/spack/repos/builtin/packages/libiconv/gets.patch new file mode 100644 index 0000000000..7c4b5562ec --- /dev/null +++ b/var/spack/repos/builtin/packages/libiconv/gets.patch @@ -0,0 +1,13 @@ +--- a/srclib/stdio.in.h ++++ b/srclib/stdio.in.h +@@ -692,10 +692,6 @@ + # undef gets + # endif + _GL_CXXALIASWARN (gets); +-/* It is very rare that the developer ever has full control of stdin, +- so any use of gets warrants an unconditional warning. Assume it is +- always declared, since it is required by C89. */ +-_GL_WARN_ON_USE (gets, "gets is a security hole - use fgets instead"); + #endif + + diff --git a/var/spack/repos/builtin/packages/libiconv/package.py b/var/spack/repos/builtin/packages/libiconv/package.py index f2eeb07b26..982929b80a 100644 --- a/var/spack/repos/builtin/packages/libiconv/package.py +++ b/var/spack/repos/builtin/packages/libiconv/package.py @@ -34,6 +34,10 @@ class Libiconv(Package): version('1.14', 'e34509b1623cec449dfeb73d7ce9c6c6') + # We cannot set up a warning for gets(), since gets() is not part + # of C11 any more and thus might not exist. + patch("gets.patch") + def install(self, spec, prefix): configure('--prefix={0}'.format(prefix), '--enable-extra-encodings') diff --git a/var/spack/repos/builtin/packages/libpciaccess/package.py b/var/spack/repos/builtin/packages/libpciaccess/package.py index a65b81b69b..1775a24ebc 100644 --- a/var/spack/repos/builtin/packages/libpciaccess/package.py +++ b/var/spack/repos/builtin/packages/libpciaccess/package.py @@ -33,7 +33,7 @@ class Libpciaccess(Package): version('0.13.4', 'ace78aec799b1cf6dfaea55d3879ed9f') - depends_on('libtool') + depends_on('libtool', type='build') def install(self, spec, prefix): # libpciaccess does not support OS X diff --git a/var/spack/repos/builtin/packages/libpng/package.py b/var/spack/repos/builtin/packages/libpng/package.py index 1afe4911e6..c3a595d12d 100644 --- a/var/spack/repos/builtin/packages/libpng/package.py +++ b/var/spack/repos/builtin/packages/libpng/package.py @@ -30,6 +30,7 @@ class Libpng(Package): homepage = "http://www.libpng.org/pub/png/libpng.html" url = "http://download.sourceforge.net/libpng/libpng-1.6.16.tar.gz" + version('1.6.24', '65213080dd30a9b16193d9b83adc1ee9') version('1.6.16', '1a4ad377919ab15b54f6cb6a3ae2622d') version('1.6.15', '829a256f3de9307731d4f52dc071916d') version('1.6.14', '2101b3de1d5f348925990f9aa8405660') @@ -37,9 +38,10 @@ class Libpng(Package): version('1.4.19', '89bcbc4fc8b31f4a403906cf4f662330') version('1.2.56', '9508fc59d10a1ffadd9aae35116c19ee') - depends_on('zlib') + depends_on('zlib@1.0.4:') # 1.2.5 or later recommended def install(self, spec, prefix): configure("--prefix=%s" % prefix) make() + make("check") make("install") diff --git a/var/spack/repos/builtin/packages/libsplash/package.py b/var/spack/repos/builtin/packages/libsplash/package.py new file mode 100644 index 0000000000..21a6eede3f --- /dev/null +++ b/var/spack/repos/builtin/packages/libsplash/package.py @@ -0,0 +1,58 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Libsplash(Package): + """libSplash aims at developing a HDF5-based I/O library for HPC + simulations. It is created as an easy-to-use frontend for the standard HDF5 + library with support for MPI processes in a cluster environment. While the + standard HDF5 library provides detailed low-level control, libSplash + simplifies tasks commonly found in large-scale HPC simulations, such as + iterative computations and MPI distributed processes. + """ + + homepage = "https://github.com/ComputationalRadiationPhysics/libSplash" + url = "https://github.com/ComputationalRadiationPhysics/libSplash/archive/v1.4.0.tar.gz" + + version('1.4.0', '2de37bcef6fafa1960391bf44b1b50e0') + version('1.3.1', '524580ba088d97253d03b4611772f37c') + version('1.2.4', '3fccb314293d22966beb7afd83b746d0') + + variant('mpi', default=True, + description='Enable parallel I/O (one-file aggregation) support') + + depends_on('cmake', type='build') + depends_on('hdf5@1.8.6:') + depends_on('hdf5+mpi', when='+mpi') + depends_on('mpi', when='+mpi') + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + cmake('-DCMAKE_INSTALL_PREFIX=%s' % prefix, + '..', *std_cmake_args) + + make() + make('install') diff --git a/var/spack/repos/builtin/packages/libxml2/package.py b/var/spack/repos/builtin/packages/libxml2/package.py index 0f4810fa8a..0b55fe4d30 100644 --- a/var/spack/repos/builtin/packages/libxml2/package.py +++ b/var/spack/repos/builtin/packages/libxml2/package.py @@ -32,6 +32,7 @@ class Libxml2(Package): homepage = "http://xmlsoft.org" url = "http://xmlsoft.org/sources/libxml2-2.9.2.tar.gz" + version('2.9.4', 'ae249165c173b1ff386ee8ad676815f5') version('2.9.2', '9e6a9aca9d155737868b3dc5fd82f788') variant('python', default=False, description='Enable Python support') @@ -44,13 +45,16 @@ class Libxml2(Package): def install(self, spec, prefix): if '+python' in spec: - python_args = ["--with-python=%s" % spec['python'].prefix, - "--with-python-install-dir=%s" % site_packages_dir] + python_args = [ + '--with-python={0}'.format(spec['python'].prefix), + '--with-python-install-dir={0}'.format(site_packages_dir) + ] else: - python_args = ["--without-python"] + python_args = ['--without-python'] - configure("--prefix=%s" % prefix, - *python_args) + configure('--prefix={0}'.format(prefix), *python_args) make() - make("install") + if self.run_tests: + make('check') + make('install') diff --git a/var/spack/repos/builtin/packages/lmod/package.py b/var/spack/repos/builtin/packages/lmod/package.py index 69965bc423..c2daca80a5 100644 --- a/var/spack/repos/builtin/packages/lmod/package.py +++ b/var/spack/repos/builtin/packages/lmod/package.py @@ -27,14 +27,14 @@ from glob import glob class Lmod(Package): - """ - Lmod is a Lua based module system that easily handles the MODULEPATH + """Lmod is a Lua based module system that easily handles the MODULEPATH Hierarchical problem. Environment Modules provide a convenient way to dynamically change the users' environment through modulefiles. This includes easily adding or removing directories to the PATH environment variable. Modulefiles for Library packages provide environment variables that specify where the library and header files can be found. """ + homepage = 'https://www.tacc.utexas.edu/research-development/tacc-projects/lmod' url = 'https://github.com/TACC/Lmod/archive/6.4.1.tar.gz' diff --git a/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch b/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch new file mode 100644 index 0000000000..d4d5e66528 --- /dev/null +++ b/var/spack/repos/builtin/packages/lrslib/Makefile.spack.patch @@ -0,0 +1,60 @@ +--- old/Makefile.spack ++++ new/Makefile.spack +@@ -0,0 +1,57 @@ ++# Set PREFIX to the install location for both building and installing ++# Set BOOST_PREFIX to the location where BOOST is installed ++# Set GMP_PREFIX to the location where GMP is installed ++ ++all: liblrsgmp.la \ ++ 2nash fourier lrs lrs1 lrsnash redund redund1 setnash setnash2 ++ ++liblrsgmp.la: lrslib-GMP.lo lrsgmp-GMP.lo ++ libtool --mode=link --tag=CC cc -g -O3 \ ++ -rpath $(PREFIX)/lib -o $@ $^ \ ++ -L$(GMP_PREFIX)/lib -lgmp ++ ++lrs1: lrs-LONG.lo lrslib-LONG.lo lrslong-LONG.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++redund1: redund-LONG.lo lrslib-LONG.lo lrslong-LONG.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++lrs: lrs-GMP.lo lrslib-GMP.lo lrsmp-GMP.lo liblrsgmp.la ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++redund: redund-GMP.lo lrslib-GMP.lo lrsmp-GMP.lo liblrsgmp.la ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++fourier: fourier-GMP.lo lrslib-GMP.lo lrsgmp-GMP.lo liblrsgmp.la ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++lrsnash: lrsnash-GMP.lo lrsnashlib-GMP.lo lrslib-GMP.lo lrsmp-GMP.lo \ ++ liblrsgmp.la ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++2nash: 2nash.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++setnash: setupnash.lo lrslib.lo lrsmp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++setnash2: setupnash2.lo lrslib.lo lrsmp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++ ++%.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O3 -o $@ -c $*.c ++%-GMP.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O3 -o $@ -DGMP -c $*.c ++%-LONG.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O3 -o $@ -DLRSLONG -c $*.c ++ ++install: ++ mkdir -p $(PREFIX)/bin ++ mkdir -p $(PREFIX)/include ++ mkdir -p $(PREFIX)/lib ++ libtool --mode=install cp 2nash $(PREFIX)/bin/2nash ++ libtool --mode=install cp fourier $(PREFIX)/bin/fourier ++ libtool --mode=install cp lrs $(PREFIX)/bin/lrs ++ libtool --mode=install cp lrs1 $(PREFIX)/bin/lrs1 ++ libtool --mode=install cp lrsnash $(PREFIX)/bin/lrsnash ++ libtool --mode=install cp redund $(PREFIX)/bin/redund ++ libtool --mode=install cp redund1 $(PREFIX)/bin/redund1 ++ libtool --mode=install cp setnash $(PREFIX)/bin/setnash ++ libtool --mode=install cp setnash2 $(PREFIX)/bin/setnash2 ++ libtool --mode=install cp lrsgmp.h $(PREFIX)/include/lrsgmp.h ++ libtool --mode=install cp lrslib.h $(PREFIX)/include/lrslib.h ++ libtool --mode=install cp liblrsgmp.la $(PREFIX)/lib/liblrsgmp.la ++ ++.PHONY: all install diff --git a/var/spack/repos/builtin/packages/lrslib/package.py b/var/spack/repos/builtin/packages/lrslib/package.py new file mode 100644 index 0000000000..68a907ea59 --- /dev/null +++ b/var/spack/repos/builtin/packages/lrslib/package.py @@ -0,0 +1,61 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Lrslib(Package): + """lrslib Ver 6.2 is a self-contained ANSI C implementation of the + reverse search algorithm for vertex enumeration/convex hull + problems and comes with a choice of three arithmetic packages""" + homepage = "http://cgm.cs.mcgill.ca/~avis/C/lrs.html" + url = "http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-062.tar.gz" + + def url_for_version(self, version): + return ("http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-%s.tar.gz" % + ('0' + str(version).replace('.', ''))) + + version('6.2', 'be5da7b3b90cc2be628dcade90c5d1b9') + version('6.1', '0b3687c8693cd7d1f234a3f65e147551') + version('6.0', 'd600a2e62969ad03f7ab2f85f1b3709c') + version('5.1', 'cca323eee8bf76f598a13d7bf67cc13d') + version('4.3', '86dd9a45d20a3a0069f77e61be5b46ad') + + # Note: lrslib can also be built with Boost, and probably without gmp + + # depends_on("boost") + depends_on("gmp") + depends_on("libtool", type="build") + + patch("Makefile.spack.patch") + + def install(self, spec, prefix): + # The Makefile isn't portable; use our own instead + makeargs = ["-f", "Makefile.spack", + "PREFIX=%s" % prefix, + # "BOOST_PREFIX=%s" % spec["boost"].prefix, + "GMP_PREFIX=%s" % spec["gmp"].prefix] + make(*makeargs) + make("install", *makeargs) diff --git a/var/spack/repos/builtin/packages/lua-luafilesystem/package.py b/var/spack/repos/builtin/packages/lua-luafilesystem/package.py index a61b9dd675..9e0e449813 100644 --- a/var/spack/repos/builtin/packages/lua-luafilesystem/package.py +++ b/var/spack/repos/builtin/packages/lua-luafilesystem/package.py @@ -26,8 +26,7 @@ from spack import * class LuaLuafilesystem(Package): - """ - LuaFileSystem is a Lua library developed to complement the set of + """LuaFileSystem is a Lua library developed to complement the set of functions related to file systems offered by the standard Lua distribution. LuaFileSystem offers a portable way to access the underlying directory @@ -35,6 +34,7 @@ class LuaLuafilesystem(Package): LuaFileSystem is free software and uses the same license as Lua 5.1 """ + homepage = 'http://keplerproject.github.io/luafilesystem' url = 'https://github.com/keplerproject/luafilesystem/archive/v_1_6_3.tar.gz' diff --git a/var/spack/repos/builtin/packages/lz4/package.py b/var/spack/repos/builtin/packages/lz4/package.py new file mode 100644 index 0000000000..de7e566e70 --- /dev/null +++ b/var/spack/repos/builtin/packages/lz4/package.py @@ -0,0 +1,45 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Lz4(Package): + """LZ4 is lossless compression algorithm, providing compression speed + at 400 MB/s per core, scalable with multi-cores CPU. It also features + an extremely fast decoder, with speed in multiple GB/s per core, + typically reaching RAM speed limits on multi-core systems.""" + + homepage = "http://cyan4973.github.io/lz4/" + url = "https://github.com/Cyan4973/lz4/archive/r131.tar.gz" + + version('131', '42b09fab42331da9d3fb33bd5c560de9') + + # depends_on('valgrind', type='test') + + def install(self, spec, prefix): + make() + if self.run_tests: + make('test') # requires valgrind to be installed + make('install', 'PREFIX={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/lzma/package.py b/var/spack/repos/builtin/packages/lzma/package.py new file mode 100644 index 0000000000..23d697ffe8 --- /dev/null +++ b/var/spack/repos/builtin/packages/lzma/package.py @@ -0,0 +1,49 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Lzma(Package): + """LZMA Utils are legacy data compression software with high compression + ratio. LZMA Utils are no longer developed, although critical bugs may be + fixed as long as fixing them doesn't require huge changes to the code. + + Users of LZMA Utils should move to XZ Utils. XZ Utils support the legacy + .lzma format used by LZMA Utils, and can also emulate the command line + tools of LZMA Utils. This should make transition from LZMA Utils to XZ + Utils relatively easy.""" + + homepage = "http://tukaani.org/lzma/" + url = "http://tukaani.org/lzma/lzma-4.32.7.tar.gz" + + version('4.32.7', '2a748b77a2f8c3cbc322dbd0b4c9d06a') + + def install(self, spec, prefix): + configure('--prefix={0}'.format(prefix)) + + make() + if self.run_tests: + make('check') # one of the tests fails for me + make('install') diff --git a/var/spack/repos/builtin/packages/lzo/package.py b/var/spack/repos/builtin/packages/lzo/package.py index 0961bbb58c..1c44ced4d4 100644 --- a/var/spack/repos/builtin/packages/lzo/package.py +++ b/var/spack/repos/builtin/packages/lzo/package.py @@ -29,7 +29,7 @@ class Lzo(Package): """Real-time data compression library""" homepage = 'https://www.oberhumer.com/opensource/lzo/' - url = 'https://www.oberhumer.com/opensource/lzo/download/lzo-2.09.tar.gz' + url = 'http://www.oberhumer.com/opensource/lzo/download/lzo-2.09.tar.gz' version('2.09', 'c7ffc9a103afe2d1bba0b015e7aa887f') version('2.08', 'fcec64c26a0f4f4901468f360029678f') @@ -45,5 +45,7 @@ class Lzo(Package): ] configure(*configure_args) make() - make('check') + if self.run_tests: + make('check') + make('test') # more exhaustive test make('install') diff --git a/var/spack/repos/builtin/packages/mercurial/package.py b/var/spack/repos/builtin/packages/mercurial/package.py new file mode 100644 index 0000000000..e51069662f --- /dev/null +++ b/var/spack/repos/builtin/packages/mercurial/package.py @@ -0,0 +1,44 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Mercurial(Package): + """Mercurial is a free, distributed source control management tool.""" + homepage = "https://www.mercurial-scm.org" + url = "https://www.mercurial-scm.org/release/mercurial-3.9.tar.gz" + + version('3.9' , 'e2b355da744e94747daae3a5339d28a0') + version('3.8.4', 'cec2c3db688cb87142809089c6ae13e9') + version('3.8.3', '97aced7018614eeccc9621a3dea35fda') + version('3.8.2', 'c38daa0cbe264fc621dc3bb05933b0b3') + version('3.8.1', '172a8c588adca12308c2aca16608d7f4') + + depends_on("python @2.6:2.7.999") + depends_on("py-docutils", type="build") + + def install(self, spec, prefix): + make('PREFIX=%s' % prefix, 'install') diff --git a/var/spack/repos/builtin/packages/moab/package.py b/var/spack/repos/builtin/packages/moab/package.py index 893a543e97..4dfc5432d2 100644 --- a/var/spack/repos/builtin/packages/moab/package.py +++ b/var/spack/repos/builtin/packages/moab/package.py @@ -37,7 +37,7 @@ class Moab(Package): homepage = "https://bitbucket.org/fathomteam/moab" url = "http://ftp.mcs.anl.gov/pub/fathom/moab-4.6.3.tar.gz" - version('4.9.1', 'bcb8bee3e58c076c7f31884db119088e') + version('4.9.1', '19cc2189fa266181ad9109b18d0b2ab8') version('4.9.0', '40695d0a159040683cfa05586ad4a7c2') version('4.8.2', '1dddd10f162fce3cfffaedc48f6f467d') diff --git a/var/spack/repos/builtin/packages/mpich/package.py b/var/spack/repos/builtin/packages/mpich/package.py index 90670ee517..a36ab4206e 100644 --- a/var/spack/repos/builtin/packages/mpich/package.py +++ b/var/spack/repos/builtin/packages/mpich/package.py @@ -66,6 +66,10 @@ class Mpich(Package): self.spec.mpicxx = join_path(self.prefix.bin, 'mpic++') self.spec.mpifc = join_path(self.prefix.bin, 'mpif90') self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77') + self.spec.mpicxx_shared_libs = [ + join_path(self.prefix.lib, 'libmpicxx.{0}'.format(dso_suffix)), + join_path(self.prefix.lib, 'libmpi.{0}'.format(dso_suffix)) + ] def install(self, spec, prefix): config_args = ["--prefix=" + prefix, diff --git a/var/spack/repos/builtin/packages/mvapich2/package.py b/var/spack/repos/builtin/packages/mvapich2/package.py index 17124a0572..a123830185 100644 --- a/var/spack/repos/builtin/packages/mvapich2/package.py +++ b/var/spack/repos/builtin/packages/mvapich2/package.py @@ -28,12 +28,14 @@ from spack import * class Mvapich2(Package): """MVAPICH2 is an MPI implementation for Infiniband networks.""" homepage = "http://mvapich.cse.ohio-state.edu/" - url = "http://mvapich.cse.ohio-state.edu/download/mvapich/mv2/mvapich2-2.2b.tar.gz" + url = "http://mvapich.cse.ohio-state.edu/download/mvapich/mv2/mvapich2-2.2rc2.tar.gz" - version('2.2b', '5651e8b7a72d7c77ca68da48f3a5d108') - version('2.2a', 'b8ceb4fc5f5a97add9b3ff1b9cbe39d2') - version('2.0', '9fbb68a4111a8b6338e476dc657388b4') - version('1.9', '5dc58ed08fd3142c260b70fe297e127c') + version('2.2rc2', 'f9082ffc3b853ad1b908cf7f169aa878') + version('2.2b', '5651e8b7a72d7c77ca68da48f3a5d108') + version('2.2a', 'b8ceb4fc5f5a97add9b3ff1b9cbe39d2') + version('2.1', '0095ceecb19bbb7fb262131cb9c2cdd6') + version('2.0', '9fbb68a4111a8b6338e476dc657388b4') + version('1.9', '5dc58ed08fd3142c260b70fe297e127c') patch('ad_lustre_rwcontig_open_source.patch', when='@1.9') @@ -225,6 +227,10 @@ class Mvapich2(Package): self.spec.mpicxx = join_path(self.prefix.bin, 'mpicxx') self.spec.mpifc = join_path(self.prefix.bin, 'mpif90') self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77') + self.spec.mpicxx_shared_libs = [ + join_path(self.prefix.lib, 'libmpicxx.{0}'.format(dso_suffix)), + join_path(self.prefix.lib, 'libmpi.{0}'.format(dso_suffix)) + ] def install(self, spec, prefix): # we'll set different configure flags depending on our diff --git a/var/spack/repos/builtin/packages/mxml/package.py b/var/spack/repos/builtin/packages/mxml/package.py index 113c48c18f..29e3b27d6e 100644 --- a/var/spack/repos/builtin/packages/mxml/package.py +++ b/var/spack/repos/builtin/packages/mxml/package.py @@ -26,10 +26,9 @@ from spack import * class Mxml(Package): - """ - Mini-XML is a small XML library that you can use to read and write XML + """Mini-XML is a small XML library that you can use to read and write XML and XML-like data files in your application without requiring large - non-standard libraries + non-standard libraries. """ homepage = "http://www.msweet.org" diff --git a/var/spack/repos/builtin/packages/nano/package.py b/var/spack/repos/builtin/packages/nano/package.py new file mode 100644 index 0000000000..3e87ec8ffe --- /dev/null +++ b/var/spack/repos/builtin/packages/nano/package.py @@ -0,0 +1,40 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Nano(Package): + """Tiny little text editor""" + + homepage = "http://www.nano-editor.org" + url = "https://www.nano-editor.org/dist/v2.6/nano-2.6.3.tar.gz" + + version('2.6.3', '1213c7f17916e65afefc95054c1f90f9') + version('2.6.2', '58568a4b8a33841d774c25f285fc11c1') + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make('install') diff --git a/var/spack/repos/builtin/packages/nauty/package.py b/var/spack/repos/builtin/packages/nauty/package.py new file mode 100644 index 0000000000..167edfe896 --- /dev/null +++ b/var/spack/repos/builtin/packages/nauty/package.py @@ -0,0 +1,89 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +import shutil +from spack import * + + +class Nauty(Package): + """nauty and Traces are programs for computing automorphism groups of + graphsq and digraphs""" + homepage = "http://pallini.di.uniroma1.it/index.html" + url = "http://pallini.di.uniroma1.it/nauty26r7.tar.gz" + + def url_for_version(self, version): + return ("http://pallini.di.uniroma1.it/nauty%s.tar.gz" % + str(version).replace('.', '')) + + version('2.6r7', 'b2b18e03ea7698db3fbe06c5d76ad8fe') + version('2.6r5', '91b03a7b069962e94fc9aac8831ce8d2') + version('2.5r9', 'e8ecd08b0892a1fb13329c147f08de6d') + + def install(self, spec, prefix): + configure('--prefix=%s' % prefix) + make() + + exes = [ + "NRswitchg", + "addedgeg", + "amtog", + "biplabg", + "catg", + "complg", + "converseg", + "copyg", + "countg", + "cubhamg", + "deledgeg", + "delptg", + "directg", + "dreadnaut", + "dretodot", + "dretog", + "genbg", + "genbgL", + "geng", + "genquarticg", + "genrang", + "genspecialg", + "gentourng", + "gentreeg", + "hamheuristic", + "labelg", + "linegraphg", + "listg", + "multig", + "newedgeg", + "pickg", + "planarg", + "ranlabg", + "shortg", + "subdivideg", + "twohamg", + "vcolg", + "watercluster2"] + mkdirp(prefix.bin) + for exe in exes: + shutil.copyfile(exe, join_path(prefix.bin, exe)) diff --git a/var/spack/repos/builtin/packages/ncdu/package.py b/var/spack/repos/builtin/packages/ncdu/package.py index 2147319d3f..0842a592cc 100644 --- a/var/spack/repos/builtin/packages/ncdu/package.py +++ b/var/spack/repos/builtin/packages/ncdu/package.py @@ -26,8 +26,7 @@ from spack import * class Ncdu(Package): - """ - Ncdu is a disk usage analyzer with an ncurses interface. It is designed + """Ncdu is a disk usage analyzer with an ncurses interface. It is designed to find space hogs on a remote server where you don't have an entire gaphical setup available, but it is a useful tool even on regular desktop systems. Ncdu aims to be fast, simple and easy to use, and should be able diff --git a/var/spack/repos/builtin/packages/nco/package.py b/var/spack/repos/builtin/packages/nco/package.py index 16d72b4593..a25d69d9f6 100644 --- a/var/spack/repos/builtin/packages/nco/package.py +++ b/var/spack/repos/builtin/packages/nco/package.py @@ -36,8 +36,11 @@ class Nco(Package): # See "Compilation Requirements" at: # http://nco.sourceforge.net/#bld + variant('mpi', default=True) depends_on('netcdf') + depends_on('netcdf+mpi', when='+mpi') + depends_on('netcdf~mpi', when='~mpi') depends_on('antlr@2.7.7+cxx') # (required for ncap2) depends_on('gsl') # (desirable for ncap2) depends_on('udunits2') # (allows dimensional unit transformations) diff --git a/var/spack/repos/builtin/packages/ncview/package.py b/var/spack/repos/builtin/packages/ncview/package.py index f61e6984b5..4abc09deb0 100644 --- a/var/spack/repos/builtin/packages/ncview/package.py +++ b/var/spack/repos/builtin/packages/ncview/package.py @@ -34,6 +34,7 @@ class Ncview(Package): depends_on("netcdf") depends_on("udunits2") + depends_on("libpng") # OS Dependencies # Ubuntu: apt-get install libxaw7-dev diff --git a/var/spack/repos/builtin/packages/nettle/package.py b/var/spack/repos/builtin/packages/nettle/package.py index 02e9ef5f1e..b4c873a8a1 100644 --- a/var/spack/repos/builtin/packages/nettle/package.py +++ b/var/spack/repos/builtin/packages/nettle/package.py @@ -29,14 +29,18 @@ class Nettle(Package): """The Nettle package contains the low-level cryptographic library that is designed to fit easily in many contexts.""" - homepage = "http://www.example.com" + homepage = "https://www.lysator.liu.se/~nisse/nettle/" url = "http://ftp.gnu.org/gnu/nettle/nettle-2.7.1.tar.gz" + version('3.2', 'afb15b4764ebf1b4e6d06c62bd4d29e4') version('2.7', '2caa1bd667c35db71becb93c5d89737f') depends_on('gmp') def install(self, spec, prefix): - configure("--prefix=%s" % prefix) + configure('--prefix={0}'.format(prefix)) + make() - make("install") + if self.run_tests: + make('check') + make('install') diff --git a/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch b/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch new file mode 100755 index 0000000000..eda3c42ca9 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch @@ -0,0 +1,46 @@ +Index: src/config/makefile.h +=================================================================== +--- src/config/makefile.h (revision 27729) ++++ src/config/makefile.h (revision 27844) +@@ -2257,11 +2258,7 @@ + DEFINES += -DFDIST + endif + +-_TOOLS_BUILD= $(shell [ -e ${NWCHEM_TOP}/src/tools/build/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SQRT/ {print "Y"}') +- +-ifeq ($(_TOOLS_BUILD),Y) + _USE_SCALAPACK = $(shell cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SCALAPACK\ 1/ {print "Y"}') +-endif + + ifeq ($(_USE_SCALAPACK),Y) + DEFINES += -DSCALAPACK +@@ -2286,8 +2283,8 @@ + -brename:.pdgetrf_,.pdgetrf \ + -brename:.pdgetrs_,.pdgetrs + endif +- CORE_LIBS += $(ELPA) $(SCALAPACK) $(PBLAS) $(BLACS) + endif ++ CORE_LIBS += $(ELPA) $(SCALAPACK) + + ifdef USE_64TO32 + CORE_LIBS += -l64to32 +@@ -2436,18 +2433,11 @@ + DEFINES += -DUSE_F90_ALLOCATABLE + endif + +-ifeq ($(_TOOLS_BUILD),Y) + # lower level libs used by communication libraries + COMM_LIBS= $(shell grep ARMCI_NETWORK_LIBS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 22-) + COMM_LIBS += $(shell grep ARMCI_NETWORK_LDFLAGS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 24-) + #comex bit +-HAVE_COMEX = $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/comex/config.h| grep COMEX_NETWORK| awk ' / 1/ {print "Y"}') +-ifeq ($(HAVE_COMEX),Y) +-COMM_LIBS += $(shell grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) +-#we often need pthread, let's add it +-COMM_LIBS += -lpthread +-endif +-endif ++COMM_LIBS += $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) -lpthread + ifdef COMM_LIBS + CORE_LIBS += $(COMM_LIBS) + endif diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch new file mode 100644 index 0000000000..6d903923b5 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch @@ -0,0 +1,40 @@ +Index: src/config/makefile.h +=================================================================== +--- src/config/makefile.h (revision 28470) ++++ src/config/makefile.h (revision 28471) +@@ -910,6 +910,7 @@ + GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) + GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) + GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) ++ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) + endif + ifeq ($(GNU_GE_4_6),true) + DEFINES += -DGCC46 +@@ -921,6 +922,9 @@ + + FOPTIONS += -Warray-bounds + endif ++ ifeq ($(GNU_GE_6),true) ++ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks ++ endif + ifdef USE_OPENMP + FOPTIONS += -fopenmp + LDOPTIONS += -fopenmp +@@ -1067,6 +1071,7 @@ + GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) + GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) + GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) ++ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) + ifeq ($(GNU_GE_4_6),true) + DEFINES += -DGCC46 + endif +@@ -1076,6 +1081,9 @@ + #gone FFLAGS_FORGA += -fno-aggressive-loop-optimizations + FOPTIONS += -Warray-bounds + endif # GNU_GE_4_8 ++ ifeq ($(GNU_GE_6),true) ++ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks ++ endif + endif # GNUMAJOR + + ifdef USE_OPENMP diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch new file mode 100755 index 0000000000..20964015a7 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch @@ -0,0 +1,21 @@ +--- src/config/makefile.h.orig 2016-07-22 08:45:52.100229544 -0700 ++++ src/config/makefile.h 2016-07-22 08:49:00.321422169 -0700 +@@ -1565,6 +1565,7 @@ + GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) + GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) + endif ++ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) + ifeq ($(GNU_GE_4_6),true) + DEFINES += -DGCC46 + endif +@@ -1942,6 +1943,10 @@ + FOPTIMIZE += -O3 + FOPTIMIZE += -mfpmath=sse -ffast-math + FOPTIMIZE += -fprefetch-loop-arrays #-ftree-loop-linear ++ ifeq ($(GNU_GE_6),true) ++ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks ++ endif ++ + ifeq ($(GNU_GE_4_8),true) + FOPTIMIZE += -ftree-vectorize -fopt-info-vec + endif diff --git a/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch b/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch new file mode 100644 index 0000000000..5bc7607050 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch @@ -0,0 +1,15 @@ +Index: src/util/util_getppn.c +=================================================================== +--- src/util/util_getppn.c (revision 27443) ++++ src/util/util_getppn.c (working copy) +@@ -32,7 +33,9 @@ + void FATR util_getppn_(Integer *ppn_out){ + + #if defined(__bgq__) +- *ppn_out = Kernel_ProcessCount(); ++ *ppn_out = (Integer) Kernel_ProcessCount(); ++ return; ++ if(0) { + #elif MPI_VERSION >= 3 + + int err; diff --git a/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch b/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch new file mode 100755 index 0000000000..44005c0af3 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch @@ -0,0 +1,21 @@ +Index: src/util/GNUmakefile +=================================================================== +--- src/util/GNUmakefile (revision 27774) ++++ src/util/GNUmakefile (revision 27782) +@@ -234,7 +234,7 @@ + + USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \ + ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F \ +- util_test_cholesky.F ++ util_test_cholesky.F dfill.f ga_lkain_2cpl3_ext.F ga_it2.F + + ifdef SPEECH + LIB_DEFINES += -DSPEECH +@@ -254,6 +254,7 @@ + ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ)) + DEFINES += -DNEED_LOC + LIB_DEFINES += -DNO_UTIL_TESTS ++LIB_DEFINES += -I/bgsys/drivers/ppcfloor/firmware/include -I/bgsys/drivers/ppcfloor/spi/include/kernel + endif + + ifdef SLURM diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch new file mode 100755 index 0000000000..81061a983a --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch @@ -0,0 +1,26 @@ +Index: src/nwdft/scf_dft/dft_scf.F +=================================================================== +--- src/nwdft/scf_dft/dft_scf.F (revision 28116) ++++ src/nwdft/scf_dft/dft_scf.F (revision 28117) +@@ -1884,6 +1884,13 @@ + if (abs(Edisp).gt.0.0d0) then + write(LuOut,224)Edisp + endif ++ if (cosmo_on.and.cosmo_phase.eq.2) then ++ if (do_cosmo_smd) then ++ write(LuOut,225) ecosmo+gcds ++ else ++ write(LuOut,225) ecosmo ++ end if ++ endif + if (do_zora) write(luout,2221) ener_scal + write(luout,2222) rho_n + write(luout,2223) dft_time +@@ -2457,6 +2464,7 @@ + & ' Correlation energy =', f22.12/ + & ' Nuclear repulsion energy =', f22.12/) + 224 format(' Dispersion correction =', f22.12/) ++ 225 format(' COSMO energy =', f22.12/) + c + 2221 format(' Scaling correction =', f22.12/) + 2222 format(' Numeric. integr. density =', f22.12/) diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch new file mode 100755 index 0000000000..2f56e268ab --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch @@ -0,0 +1,172 @@ +Index: src/solvation/hnd_cosmo_lib.F +=================================================================== +--- src/solvation/hnd_cosmo_lib.F (revision 27880) ++++ src/solvation/hnd_cosmo_lib.F (revision 27881) +@@ -92,26 +92,32 @@ + c & i_init,init)) + c & call errquit('hnd_cosset, malloc of init failed',911,MA_ERR) + c +- stat = .true. +- stat = stat.and.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10) +- stat = stat.and.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20) +- stat = stat.and.ma_push_get(mt_int, nat,"nspa",l_i30,i30) +- stat = stat.and.ma_push_get(mt_int, nat,"nppa",l_i40,i40) +- stat = stat.and.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50) +- stat = stat.and.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60) +- stat = stat.and.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70) +- stat = stat.and.ma_push_get(mt_log, mxface*nat,"insseg", +- & l_i80,i80) +- stat = stat.and.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa", +- & l_i90,i90) +- stat = stat.and.ma_push_get(mt_int, mxface*nat,"ijkspa", +- & l_i100,i100) +- stat = stat.and.ma_push_get(mt_int, mxface*nat,"numpps", +- & l_i110,i110) +- stat = stat.and.ma_push_get(mt_dbl,3*mxapex ,"apex", +- & l_i120,i120) +- stat = stat.and.ma_push_get(mt_dbl, mxface*nat,"xyzff", +- & l_i130,i130) ++ if(.not.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10)) ++ c call errquit('hndcosset: not enuf mem',0,MA_ERR) ++ if(.not.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20)) ++ c call errquit('hndcosset: not enuf mem',1,MA_ERR) ++ if(.not.ma_push_get(mt_int, nat,"nspa",l_i30,i30)) ++ c call errquit('hndcosset: not enuf mem',2,MA_ERR) ++ if(.not.ma_push_get(mt_int, nat,"nppa",l_i40,i40)) ++ c call errquit('hndcosset: not enuf mem',3,MA_ERR) ++ if(.not.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50)) ++ c call errquit('hndcosset: not enuf mem',4,MA_ERR) ++ if(.not.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60)) ++ c call errquit('hndcosset: not enuf mem',5,MA_ERR) ++ if(.not.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70)) ++ c call errquit('hndcosset: not enuf mem',6,MA_ERR) ++ if(.not.ma_push_get(mt_log, mxface*nat,"insseg",l_i80,i80)) ++ c call errquit('hndcosset: not enuf mem',7,MA_ERR) ++ if(.not.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa",l_i90,i90)) ++ c call errquit('hndcosset: not enuf mem',8,MA_ERR) ++ if(.not.ma_push_get(mt_int, mxface*nat,"ijkspa",l_i100,i100)) ++ c call errquit('hndcosset: not enuf mem',9,MA_ERR) ++ if(.not.ma_push_get(mt_int, mxface*nat,"numpps",l_i110,i110)) ++ c call errquit('hndcosset: not enuf mem',10,MA_ERR) ++ if(.not.ma_push_get(mt_dbl,3*mxapex ,"apex",l_i120,i120)) ++ c call errquit('hndcosset: not enuf mem',11,MA_ERR) ++ if(.not.ma_push_get(mt_dbl, mxface*nat,"xyzff",l_i130,i130)) ++ c call errquit('hndcosset: not enuf mem',12,MA_ERR) + c i10 =init ! xyzatm(3,nat) + c i20 =i10 +3*nat ! ratm( nat) + c i30 =i20 + nat ! nspa( nat) +@@ -129,9 +135,10 @@ + c + call hnd_cossrf(nat,c,radius,nat,mxface,mxapex, + 1 dbl_mb(i10),dbl_mb(i20),int_mb(i30),int_mb(i40), +- 2 int_mb(i50),dbl_mb(i60),int_mb(i70), +- 3 log_mb(i80),dbl_mb(i90),int_mb(i100),int_mb(i110), ++ 2 int_mb(i50),dbl_mb(i60),int_mb(i70),log_mb(i80), ++ 3 dbl_mb(i90),int_mb(i100),int_mb(i110), + 4 dbl_mb(i120),dbl_mb(i130),rtdb) ++ + c + c ----- release memory block ----- + c +@@ -157,7 +164,7 @@ + #include "global.fh" + #include "stdio.fh" + #include "cosmoP.fh" +-c ++#include "mafdecls.fh" + integer rtdb, nat + integer mxatm + integer mxfac +@@ -261,6 +268,7 @@ + c + c ----- create -solvent accessible surface- of the molecule ----- + c ++ + call hnd_cossas(nat,xyzatm,ratm,mxatm, + 1 nspa,nppa,xyzspa,ijkspa, + 2 nseg,nfac,xyzseg,ijkseg,insseg, +@@ -366,6 +374,7 @@ + #include "stdio.fh" + #include "bq.fh" + #include "prop.fh" ++cnew + #include "cosmoP.fh" + c + integer rtdb !< [Input] The RTDB handle +@@ -410,7 +419,6 @@ + integer numpps( mxface,mxatom) + double precision xyzff( mxface,mxatom) + double precision zero, one +- data zero /0.0d+00/ + data one /1.0d+00/ + integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz + integer l_efclb, k_efclb, k_efciat, l_efciat +@@ -464,7 +472,7 @@ + do i=1,mxface + ijkspa(i,iat)=0 + numpps(i,iat)=0 +- xyzff(i,iat)=zero ++ xyzff(i,iat)=0d0 + enddo + enddo + c +@@ -473,7 +481,7 @@ + c + do iat=1,nat + c +- if(ratm(iat).ne.zero) then ++ if(ratm(iat).ne.0d0) then + do iseg=1,nseg + ijkspa(iseg,iat)=ijkseg(iseg) + xyzff(iseg,iat)=one +@@ -515,7 +523,7 @@ + enddo + endif + else if (do_cosmo_model.eq.DO_COSMO_YK) then +- if((jat.ne.iat).and.(ratm(jat).ne.zero) ++ if((jat.ne.iat).and.(ratm(jat).ne.0d0) + 1 .and.(dij.lt.(ratm(iat)+rout(jat)))) then + do iseg=1,nseg + dum=dist(xyzspa(1,iseg,iat), +@@ -615,7 +623,7 @@ + c + nefc = 0 + do iat=1,nat +- if(ratm(iat).ne.zero) then ++ if(ratm(iat).ne.0d0) then + do iseg=1,nseg + if(.not.insseg(iseg,iat)) nefc = nefc+1 + enddo +@@ -639,11 +647,11 @@ + c save segment surfaces + c save segment to atom mapping + c +- srfmol=zero +- volmol=zero ++ srfmol=0d0 ++ volmol=0d0 + ief =0 + do iat=1,nat +- if(ratm(iat).ne.zero) then ++ if(ratm(iat).ne.0d0) then + if (do_cosmo_model.eq.DO_COSMO_KS) then + ratm_real=ratm(iat)-rsolv/bohr + else if (do_cosmo_model.eq.DO_COSMO_YK) then +@@ -720,7 +728,7 @@ + endif + c + do ief=1,nefc +- dbl_mb(k_efcz+ief-1)=zero ++ dbl_mb(k_efcz+ief-1)=0d0 + enddo + do ief=1,nefc + byte_mb(k_efclb+(ief-1)*8)=' ' +@@ -877,6 +885,8 @@ + implicit double precision (a-h,o-z) + #include "global.fh" + #include "stdio.fh" ++cnew ++#include "cosmoP.fh" + c + c ----- starting from -icosahedron- ----- + c diff --git a/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch b/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch new file mode 100755 index 0000000000..39db87ea7d --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch @@ -0,0 +1,45 @@ +Index: src/dplot/dplot_input.F +=================================================================== +--- src/dplot/dplot_input.F (revision 27986) ++++ src/dplot/dplot_input.F (revision 27987) +@@ -63,6 +63,7 @@ + iroot = 1 + ltransden = .true. + ldiffden = .false. ++ tol_rho = 1d-40 + c + c try to get a scf movecs + c +@@ -263,10 +264,10 @@ + goto 10 + c + 1998 continue +- tol_rho = 1d-15 + If (.not. inp_f(tol_rho)) + & Call ErrQuit('DPlot_Input: failed to read tol_rho',0, + & INPUT_ERR) ++ tol_rho=max(1d-99,tol_rho) + goto 10 + c + 1999 continue +Index: src/dplot/dplot_dump.F +=================================================================== +--- src/dplot/dplot_dump.F (revision 27986) ++++ src/dplot/dplot_dump.F (revision 27987) +@@ -90,7 +90,7 @@ + . No_Of_Spacings(3)) + 99498 format(6E13.5) + enddo +- else ++ else + Do i = 1, nGrid + Write(Out_Unit,'(f15.10)')values(i) + End Do +@@ -107,6 +107,7 @@ + End Do + AppCh = Sum*Volume + Write(LuOut,*) ++ Write(LuOut,'(a,e30.5)')' Tol_rho = ',tol_rho + Write(LuOut,'(a,f30.5)')' Sum of elements = ',sum + Write(LuOut,'(a,f30.5)')' Integration volume = ',volume + Write(LuOut,'(a,f30.5)')' Integrated Charge = ',AppCh diff --git a/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch b/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch new file mode 100755 index 0000000000..24c777d78d --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch @@ -0,0 +1,13 @@ +Index: src/driver/opt_drv.F +=================================================================== +--- src/driver/opt_drv.F (revision 28005) ++++ src/driver/opt_drv.F (revision 28006) +@@ -1641,7 +1641,7 @@ + double precision lattice(6), scaler(3) ! periodic scaling + double precision dum1,dum2,dum3 + double precision smalleig +- parameter (smalleig = 1.0d-4) ++ parameter (smalleig = 1.0d-8) + logical geom_print_zmatrix + external geom_print_zmatrix + logical ophigh diff --git a/var/spack/repos/builtin/packages/nwchem/ga_argv.patch b/var/spack/repos/builtin/packages/nwchem/ga_argv.patch new file mode 100755 index 0000000000..ba13484f7e --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/ga_argv.patch @@ -0,0 +1,24 @@ +Index: src/tools/ga-5-4/gaf2c/gaf2c.c +=================================================================== +--- src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10630) ++++ src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10631) +@@ -106,6 +106,7 @@ + } + *argc = iargc; + *argv = iargv; ++ iargv[iargc] = 0; + } + + +Index: src/tools/ga-5-4/tcgmsg/fapi.c +=================================================================== +--- src/tools/ga-5-4/tcgmsg/fapi.c (revision 10630) ++++ src/tools/ga-5-4/tcgmsg/fapi.c (revision 10631) +@@ -197,6 +197,7 @@ + argv[i] = strdup(arg); + } + ++ argv[argc] = 0; + tcgi_pbegin(argc, argv); + free(argv); + } diff --git a/var/spack/repos/builtin/packages/nwchem/ga_defs.patch b/var/spack/repos/builtin/packages/nwchem/ga_defs.patch new file mode 100755 index 0000000000..f7fc469665 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/ga_defs.patch @@ -0,0 +1,25 @@ +Index: src/util/util_mpinap.c +=================================================================== +--- src/util/util_mpinap.c (revision 28079) ++++ src/util/util_mpinap.c (revision 28083) +@@ -17,7 +17,7 @@ + #ifdef MPI + MPI_Comm_rank(MPI_COMM_WORLD,&myid); + #else +- myid=ga_nodeid_(); ++ myid=GA_Nodeid(); + #endif + sleeptime=(myid+1)/((long) *factor); + #ifdef DEBUG +Index: src/util/util_getppn.c +=================================================================== +--- src/util/util_getppn.c (revision 28079) ++++ src/util/util_getppn.c (revision 28083) +@@ -8,6 +8,7 @@ + #include <unistd.h> + #include <mpi.h> + #include "ga.h" ++#include "ga-mpi.h" + #include "typesf2c.h" + + #if defined(__bgq__) diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py new file mode 100644 index 0000000000..13c710a35a --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -0,0 +1,162 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * +import sys +import os + + +class Nwchem(Package): + """High-performance computational chemistry software""" + + homepage = "http://www.nwchem-sw.org" + url = "http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz" + + version('6.6', 'c581001c004ea5e5dfacb783385825e3', + url='http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz') + + depends_on('blas') + depends_on('lapack') + depends_on('mpi') + depends_on('scalapack') + + depends_on('python@2.7:2.8', type=nolink) + + # patches for 6.6-27746: + # TODO: add support for achived patches, i.e. + # http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz + patch('Config_libs66.patch', when='@6.6', level=0) + patch('Gcc6_optfix.patch', when='@6.6', level=0) + patch('Util_gnumakefile.patch', when='@6.6', level=0) + patch('cosmo_dftprint.patch', when='@6.6', level=0) + patch('cosmo_meminit.patch', when='@6.6', level=0) + patch('dplot_tolrho.patch', when='@6.6', level=0) + patch('driver_smalleig.patch', when='@6.6', level=0) + patch('ga_argv.patch', when='@6.6', level=0) + patch('ga_defs.patch', when='@6.6', level=0) + patch('raman_displ.patch', when='@6.6', level=0) + patch('sym_abelian.patch', when='@6.6', level=0) + patch('tddft_mxvec20.patch', when='@6.6', level=0) + patch('tools_lib64.patch', when='@6.6', level=0) + patch('txs_gcc6.patch', when='@6.6', level=0) + patch('Util_getppn.patch', when='@6.6', level=0) + patch('xccvs98.patch', when='@6.6', level=0) + patch('zgesdv.patch', when='@6.6', level=0) + patch('Gcc6_macs_optfix.patch', when='@6.6', level=0) + + def install(self, spec, prefix): + # see http://www.nwchem-sw.org/index.php/Compiling_NWChem + args = [] + args.extend([ + 'NWCHEM_TOP=%s' % self.stage.source_path, + # NWCHEM is picky about FC and CC. They should NOT be full path. + # see http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id7524 + 'CC=%s' % os.path.basename(spack_cc), + 'FC=%s' % os.path.basename(spack_fc), + 'USE_MPI=y', + 'MPI_LOC=%s' % spec['mpi'].prefix, + 'USE_PYTHONCONFIG=y', + 'PYTHONVERSION=%s' % spec['python'].version.up_to(2), + 'PYTHONHOME=%s' % spec['python'].prefix, + 'BLASOPT=%s %s' % ( + to_link_flags(spec['lapack'].lapack_shared_lib), + to_link_flags(spec['blas'].blas_shared_lib)), + 'BLAS_LIB=%s' % to_link_flags(spec['blas'].blas_shared_lib), + 'LAPACK_LIB=%s' % to_link_flags(spec['lapack'].lapack_shared_lib), + 'USE_SCALAPACK=y', + 'SCALAPACK=%s' % spec['scalapack'].fc_link, + 'NWCHEM_MODULES=all python', + 'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max + ]) + + # TODO: query if blas/lapack/scalapack uses 64bit Ints + # A flag to distinguish between 32bit and 64bit integers in linear + # algebra (Blas, Lapack, Scalapack) + use32bitLinAlg = True + + if use32bitLinAlg: + args.extend([ + 'USE_64TO32=y', + 'BLAS_SIZE=4', + 'LAPACK_SIZE=4', + 'SCALAPACK_SIZE=4' + ]) + else: + args.extend([ + 'BLAS_SIZE=8', + 'LAPACK_SIZE=8' + 'SCALAPACK_SIZE=8' + ]) + + if sys.platform == 'darwin': + target = 'MACX64' + args.extend([ + 'CFLAGS_FORGA=-DMPICH_NO_ATTR_TYPE_TAGS' + ]) + else: + target = 'LINUX64' + + args.extend(['NWCHEM_TARGET=%s' % target]) + + with working_dir('src'): + make('nwchem_config', *args) + if use32bitLinAlg: + make('64_to_32', *args) + make(*args) + + # need to install by hand. Follow Ubuntu: + # http://packages.ubuntu.com/trusty/all/nwchem-data/filelist + # http://packages.ubuntu.com/trusty/amd64/nwchem/filelist + share_path = join_path(prefix, 'share', 'nwchem') + mkdirp(prefix.bin) + + install_tree('data', share_path) + install_tree(join_path('basis', 'libraries'), + join_path(share_path, 'libraries')) + install_tree(join_path('nwpw', 'libraryps'), + join_path(share_path, 'libraryps')) + + b_path = join_path(self.stage.source_path, 'bin', + target, 'nwchem') + chmod = which('chmod') + chmod('+x', b_path) + install(b_path, prefix.bin) + + # Finally, make user's life easier by creating a .nwchemrc file + # to point to the required data files. + nwchemrc = """\ + nwchem_basis_library {data}/libraries/ + nwchem_nwpw_library {data}/libraryps/ + ffield amber + amber_1 {data}/amber_s/ + amber_2 {data}/amber_q/ + amber_3 {data}/amber_x/ + amber_4 {data}/amber_u/ + spce {data}/solvents/spce.rst + charmm_s {data}/charmm_s/ + charmm_x {data}/charmm_x/ +""".format(data=share_path) + with open(".nwchemrc", 'w') as f: + f.write(nwchemrc) + install(".nwchemrc", share_path) diff --git a/var/spack/repos/builtin/packages/nwchem/raman_displ.patch b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch new file mode 100755 index 0000000000..7ff9b65ea5 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch @@ -0,0 +1,311 @@ +Index: src/property/raman_input.F +=================================================================== +--- src/property/raman_input.F (revision 28032) ++++ src/property/raman_input.F (revision 28033) +@@ -47,6 +47,7 @@ + c + c set some defaults + c ++ field=' ' + plot = 'normal' ! normal or resonance + line = 'lorentzian' ! lorentzian (l) or gaussian (g) lineshape + width = 20.0D+00 ! full-width at half maximum (FWHM) in 1/cm +@@ -54,7 +55,6 @@ + hyperraman = .false. ! flag to calculate hyperaman terms + vroa = .false. ! flag to calculate vibrational raman spec + rmmodes = 0 +- first = 7 + last = 10000 + low = 0.0D+00 + high = 100000.0D+00 +@@ -132,9 +132,9 @@ + else if(inp_compare(.false.,'first',test)) then + if(.not. inp_i(first)) + $ call errquit(pname//'missing value for first',911, INPUT_ERR) +- if (.not. rtdb_put(rtdb,'raman:first',mt_int,1,first)) +- $ call errquit(pname//'rtdb put failed',0, RTDB_ERR) +-c --- determine first normal mode to use --- ++c --- not setting default here, it will be set later after ++c frequency calculation has been done so we know if we have ++c a linear molecule or not + else if(inp_compare(.false.,'last',test)) then + if(.not. inp_i(last)) ! FA-06-16-12 bug-fixed (BEF: first AFT: last) + $ call errquit(pname//'missing value for last',911, INPUT_ERR) +Index: src/property/task_raman.F +=================================================================== +--- src/property/task_raman.F (revision 28032) ++++ src/property/task_raman.F (revision 28033) +@@ -59,6 +59,7 @@ + + integer j,pos,first0 ! FA-06-15-12 + logical preraman ! FA-06-18-12 ++ logical linear + + character*32 pname + +@@ -107,6 +108,12 @@ + $ call errquit(pname//'rtdb_put freq_done',911, RTDB_ERR) + endif + c ++c --------Figure out if molecule is linear------------ ++ ++c if vib module doesn't list molecule as linear, assume it is not ++ if (.not. rtdb_get(rtdb,'vib:linear',mt_log,1,linear)) ++ $ linear=.false. ++c + c --------Create/load reference geometry to get the number of atoms------------ + + if (.not.geom_create(geom,'geometry')) call errquit +@@ -116,7 +123,11 @@ + if (.not. geom_ncent(geom,nat)) + & call errquit(pname//'geom_ncent failed?',3, GEOM_ERR) + nc = nat*3 +- rmmodes = nc-6 ++ if (linear) then ++ rmmodes = nc-5 ++ else ++ rmmodes = nc-6 ++ end if + + c if (ga_nodeid().eq.0) then + c write(*,1) nat,nc,rmmodes +@@ -146,8 +157,13 @@ + $ low = 0.0D+00 ! lowest wavenumber normal mode to use + if (.not. rtdb_get(rtdb,'raman:high',mt_dbl,1,high)) + $ high = 100000.0D+00 ! Highest wavenumber normal mode to use +- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) +- $ first = 7 ! first normal mode to use ++ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then ++ if (linear) then ++ first = 6 ! first normal mode to use ++ else ++ first = 7 ! first normal mode to use ++ end if ++ end if + if (.not. rtdb_get(rtdb,'raman:last',mt_int,1,last)) + $ last = 10000 ! last normal mode to use + if (.not. rtdb_get(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) +@@ -156,7 +172,11 @@ + $ vroa = .false. ! # flag to calculate vibrational + if (.not. rtdb_get(rtdb,'raman:preraman',mt_log,1,preraman)) + $ preraman = .false. ! # flag to do task_freq() and leave +- first0=7 ! constant ++ if (linear) then ++ first0=6 ! constant ++ else ++ first0=7 ! constant ++ end if + c ======== FA-debug =============== START + c if (ga_nodeid().eq.0) then + c write(*,2) plot,line,width,step_size,steps +@@ -172,8 +192,13 @@ + rmmodes = nc + c + c --- in case we want overide the defaults for modes to include --- +- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) +- $ first = 7 ! srtep size for displacement along modes ++ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then ++ if (linear) then ++ first = 6 ! srtep size for displacement along modes ++ else ++ first = 7 ! srtep size for displacement along modes ++ end if ++ end if + endif + c + c ----------alocate space for freq and normal modes---------------------------- +@@ -294,7 +319,7 @@ + c ------------enough setup really do the calculation------------------------ + if (.not.preraman) then + call task_raman_doit(rtdb,geom,nc,nat, +- & first0, ! = 7 constant ++ & first0, ! = 6 or 7 + & first,last,rmmodes, + & steps,nfreq,plot,line,width, + & step_size, +@@ -336,7 +361,7 @@ + c + c == perform raman calculation == + subroutine task_raman_doit(rtdb,geom,nc,nat, +- & first0, ! = 7 constant ++ & first0, ! = 6 or 7 + & first,last,rmmodes, + & steps,nfreq, + & plot,line,width, +@@ -495,7 +520,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: + & last, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -519,7 +544,7 @@ + & lbl_raman, ! in: raman label + & mode_ini, ! in: + & mode_end, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -541,7 +566,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: starting mode + & last, ! in: ending mode +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -596,7 +621,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -757,7 +782,8 @@ + & step_size, + & rminfo, + & eigenvecs, +- & mass) ++ & mass, ++ & first0) + c ======== FA: Writing to file rminfo ========= START + c if (ga_nodeid().eq.0) + c & write(*,*) 'BEF raman_write() ...' +@@ -783,7 +809,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: starting mode + & last, ! in: ending mode +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -890,7 +916,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -915,7 +941,7 @@ + & lbl_raman, ! in: raman label + & mode_ini, ! in: + & mode_end, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -1036,7 +1062,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -1058,7 +1084,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: + & last, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -1139,7 +1165,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +Index: src/property/raman.F +=================================================================== +--- src/property/raman.F (revision 28032) ++++ src/property/raman.F (revision 28033) +@@ -29,8 +29,8 @@ + integer rtdb ! [input] rtdb handle + integer natom ! [input] number of atoms + integer nat3 ! [input] 3*number of atoms +- integer first ! first mode to consider in aoresponse (default =7 ramana =1 hyperraman) +- integer tmpmode ! set to fill rminfo from 1 ( not 7 for raman calc) ++ integer first ! first mode to consider in aoresponse (default =6 or 7 raman =1 hyperraman) ++ integer tmpmode ! set to fill rminfo from 1 ( not 6 or 7 for raman calc) + integer rmmodes ! # of raman active modes + + double precision rminfo(rmmodes,4) ! data for raman spec +@@ -41,6 +41,10 @@ + double precision ncoords(3,natom) ! [scratch] coords after step + double precision steps(3,natom) ! [scratch] step generated by vector and scaled + c ++ double precision length_of_step, scale ++ double precision ddot ++ external ddot ++c + parameter (bohr2ang=0.52917724924D+00) ! CONVERSION OF BOHR to ANGSTROMS + c -------------determine sign of the step--------------------------------- + if (iii.eq.1) then +@@ -57,13 +61,16 @@ + c & i4,',',i4,',',i4,',',i4,',',f15.8,')') + c ======= FA-check rminfo(x,1) ======== END + c -------------------------------------------------------------------- +- ivec = 1 +- do iatom = 1,natom +- do ixyz = 1,3 +- steps(ixyz,iatom)=sign*step_size*eigenvecs(ivec,imode) +- ivec = ivec + 1 +- enddo ! ixyz +- enddo ! iatom ++ ivec = 1 ++ do iatom = 1,natom ++ do ixyz = 1,3 ++ steps(ixyz,iatom)=eigenvecs(ivec,imode) ++ ivec = ivec + 1 ++ enddo ! ixyz ++ enddo ! iatom ++ length_of_step = sqrt(ddot(nat3,steps,1,steps,1)) ++ scale = sign*step_size/length_of_step ++ call dscal(nat3,scale,steps,1) + + call daxpy(nat3,1.0d00,steps,1,ncoords,1) ! mult coords + if (.not. geom_cart_coords_set(geom,ncoords)) +@@ -85,7 +92,8 @@ + & step_size,! in : step of finite differencing + & rminfo, ! in : Raman data + & eigenvecs,! in : normal modes eigenvectors (nat3,nat3) +- & mass) ! in : mass ++ & mass, ! in : mass ++ & first0) ! in : first nonzero mode (6 or 7) + c + c Authors: Jonathan Mullin, Northwestern University (ver 1: Jan. 2011) + c Fredy W. Aquino, Northwestern University (ver 2: Oct. 2012) +@@ -108,6 +116,7 @@ + integer imode ! mode # + integer natom ! [input] number of atoms + integer nat3 ! [input] 3*number of atoms ++ integer first0 ! [input] first nonzero mode (6 or 7) + c + double precision rminfo(rmmodes,4) ! raman data + double precision step_size,stepsize ! [input] step of finite differencing +@@ -134,7 +143,7 @@ + call dfill(3*natom,0.0D+00,tmode,1) ! + c zero + stepsize = zero +- m = imode - 6 ++ m = imode - first0 + 1 + j=1 + i=1 + ar2 = zero ! alpha real diff --git a/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch b/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch new file mode 100755 index 0000000000..8db21440db --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch @@ -0,0 +1,18 @@ +Index: src/symmetry/sym_abelian.F +=================================================================== +--- src/symmetry/sym_abelian.F (revision 27901) ++++ src/symmetry/sym_abelian.F (revision 27902) +@@ -10,9 +10,11 @@ + c + character*8 group + integer nab, ind +- parameter (nab = 8) ++ parameter (nab = 18) + character*4 ab(nab) +- data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h'/ ++ data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h', ++ C 'C3','C4','C5','C6','C7','C8', ++ C 'C3h','C4h','C5h','C6h'/ + c + call sym_group_name(geom, group) + c diff --git a/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch b/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch new file mode 100755 index 0000000000..26a85820db --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch @@ -0,0 +1,6858 @@ +Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw +=================================================================== +--- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27754) ++++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27755) +@@ -32,7 +32,7 @@ + cis + nroots 10 + #print convergence +-maxvecs 20 ++#maxvecs 20 + end + + task tddft energy +@@ -42,7 +42,7 @@ + algorithm 3 + nroots 10 + #print convergence +-maxvecs 20 ++#maxvecs 20 + end + + task tddft energy +@@ -50,7 +50,7 @@ + tddft + nroots 9 + #print convergence +-maxvecs 36 ++#maxvecs 36 + end + + task tddft energy +@@ -59,7 +59,7 @@ + algorithm 3 + nroots 9 + #print convergence +-maxvecs 36 ++#maxvecs 36 + end + + task tddft energy +Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out +=================================================================== +--- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27754) ++++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27755) +@@ -75,7 +75,7 @@ + + + +- Northwest Computational Chemistry Package (NWChem) 6.0 ++ Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + +@@ -83,7 +83,7 @@ + Pacific Northwest National Laboratory + Richland, WA 99352 + +- Copyright (c) 1994-2010 ++ Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + +@@ -108,29 +108,31 @@ + Job information + --------------- + +- hostname = arcen +- program = ../../../bin/LINUX64/nwchem +- date = Thu Jan 27 21:34:51 2011 ++ hostname = moser ++ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem ++ date = Tue Oct 20 12:50:57 2015 + +- compiled = Thu_Jan_27_18:50:29_2011 +- source = /home/d3y133/nwchem-dev/nwchem-r19858M +- nwchem branch = Development +- input = tddft_h2o_mxvc20.nw +- prefix = tddft_h2o_dat. +- data base = ./tddft_h2o_dat.db +- status = startup +- nproc = 1 +- time left = -1s ++ compiled = Tue_Oct_20_12:33:43_2015 ++ source = /home/edo/nwchem-6.6 ++ nwchem branch = 6.6 ++ nwchem revision = 27746 ++ ga revision = 10594 ++ input = tddft_h2o_mxvc20.nw ++ prefix = tddft_h2o_dat. ++ data base = ./tddft_h2o_dat.db ++ status = startup ++ nproc = 1 ++ time left = -1s + + + + Memory information + ------------------ + +- heap = 16384001 doubles = 125.0 Mbytes +- stack = 16384001 doubles = 125.0 Mbytes +- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) +- total = 65536002 doubles = 500.0 Mbytes ++ heap = 13107194 doubles = 100.0 Mbytes ++ stack = 13107199 doubles = 100.0 Mbytes ++ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) ++ total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + +@@ -246,9 +248,6 @@ + + + +- library name resolved from: .nwchemrc +- library file name is: </home/d3y133/nwchem-releases/nwchem-dev/QA/../src/basis/libraries/> +- + Basis "ao basis" -> "" (cartesian) + ----- + O (Oxygen) +@@ -306,6 +305,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -408,60 +425,71 @@ + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58808 ++ Max. records in memory = 2 Max. records in file = 17699 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 23 Max. recs in file = 94394 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968615 +- Stack Space remaining (MW): 16.38 16383754 ++ Heap Space remaining (MW): 12.69 12691738 ++ Stack Space remaining (MW): 13.11 13106924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.3831043483 -8.55D+01 2.99D-02 3.76D-01 0.4 +- d= 0,ls=0.0,diis 2 -76.3778006993 5.30D-03 1.50D-02 4.71D-01 0.6 +- d= 0,ls=0.0,diis 3 -76.4187590600 -4.10D-02 1.91D-03 1.12D-02 0.8 +- d= 0,ls=0.0,diis 4 -76.4197294137 -9.70D-04 1.79D-04 8.76D-05 1.0 +- d= 0,ls=0.0,diis 5 -76.4197379183 -8.50D-06 8.11D-06 7.61D-08 1.3 +- d= 0,ls=0.0,diis 6 -76.4197379268 -8.52D-09 1.37D-06 1.22D-09 1.5 ++ d= 0,ls=0.0,diis 1 -76.3831043482 -8.55D+01 2.99D-02 3.76D-01 0.3 ++ d= 0,ls=0.0,diis 2 -76.3778001074 5.30D-03 1.50D-02 4.71D-01 0.5 ++ d= 0,ls=0.0,diis 3 -76.4187590321 -4.10D-02 1.91D-03 1.12D-02 0.6 ++ d= 0,ls=0.0,diis 4 -76.4197294136 -9.70D-04 1.79D-04 8.76D-05 0.8 ++ d= 0,ls=0.0,diis 5 -76.4197379182 -8.50D-06 8.11D-06 7.61D-08 0.9 ++ d= 0,ls=0.0,diis 6 -76.4197379267 -8.52D-09 1.37D-06 1.22D-09 1.0 + + +- Total DFT energy = -76.419737926815 +- One electron energy = -123.023412121603 +- Coulomb energy = 46.835755724753 +- Exchange-Corr. energy = -9.351522912517 ++ Total DFT energy = -76.419737926699 ++ One electron energy = -123.023412060652 ++ Coulomb energy = 46.835755655491 ++ Exchange-Corr. energy = -9.351522904089 + Nuclear repulsion energy = 9.119441382552 + + Numeric. integr. density = 10.000001105930 + +- Total iterative time = 1.4s ++ Total iterative time = 0.9s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.2D-13, -2.2D-16, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -2.2D-13, -2.5D-15, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.973144D-01 Symmetry=a1 +- MO Center= -4.3D-11, -6.3D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -4.8D-11, -1.9D-12, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 2 -0.467607 1 O s 6 -0.422149 1 O s +- 1 0.210485 1 O s 21 -0.151985 3 H s +- 16 -0.151985 2 H s ++ 2 0.467607 1 O s 6 0.422149 1 O s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.149842D-01 Symmetry=b1 +- MO Center= 7.3D-11, -1.3D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 7.5D-11, -4.0D-13, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513997 1 O px 7 0.247229 1 O px +@@ -469,103 +497,103 @@ + 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.710239D-01 Symmetry=a1 +- MO Center= -1.1D-11, -8.8D-25, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -1.3D-13, -1.9D-12, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.552652 1 O pz 6 -0.416361 1 O s +- 9 -0.364042 1 O pz 2 -0.174171 1 O s ++ 5 0.552652 1 O pz 6 0.416361 1 O s ++ 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.919627D-01 Symmetry=b2 +- MO Center= 6.4D-13, 4.5D-13, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -1.6D-25, 3.6D-12, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 +- MO Center= 5.8D-11, 3.7D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -1.8D-11, -6.2D-25, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261194 1 O s 17 0.969306 2 H s +- 22 0.969306 3 H s 9 0.469997 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261194 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469997 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 +- MO Center= -1.0D-10, 4.6D-23, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -4.6D-12, -2.5D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.9D-10, 1.9D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 3.9D-10, 1.5D-13, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 17 0.795376 2 H s 22 -0.795376 3 H s +- 16 -0.770846 2 H s 21 0.770846 3 H s +- 12 0.460025 1 O dxz 3 0.202259 1 O px +- 7 0.166493 1 O px ++ 17 -0.795376 2 H s 22 0.795376 3 H s ++ 16 0.770846 2 H s 21 -0.770846 3 H s ++ 12 -0.460025 1 O dxz 3 -0.202259 1 O px ++ 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 +- MO Center= -4.5D-10, -8.2D-14, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -3.7D-10, -4.7D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647808 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566893 3 H s +- 16 0.566893 2 H s 9 -0.558050 1 O pz ++ 5 0.647808 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566893 2 H s ++ 21 0.566893 3 H s 9 -0.558050 1 O pz + 10 0.262150 1 O dxx 6 0.238810 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 +- MO Center= 8.8D-14, 1.3D-11, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -2.5D-13, -5.7D-11, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 8 1.037304 1 O py 4 -0.959670 1 O py ++ 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 +- MO Center= -2.5D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -7.9D-12, 5.6D-11, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.350168 1 O s 2 0.816729 1 O s +- 9 -0.807031 1 O pz 5 0.529853 1 O pz +- 21 -0.502430 3 H s 16 -0.502430 2 H s +- 22 0.381526 3 H s 17 0.381526 2 H s +- 13 0.323630 1 O dyy 15 0.272322 1 O dzz ++ 6 1.350168 1 O s 2 -0.816729 1 O s ++ 9 0.807031 1 O pz 5 -0.529853 1 O pz ++ 16 0.502430 2 H s 21 0.502430 3 H s ++ 17 -0.381526 2 H s 22 -0.381526 3 H s ++ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= 2.7D-13, -2.9D-25, 1.2D-01, r^2= 1.6D+00 ++ MO Center= -1.3D-11, 1.3D-23, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 17 0.963662 2 H s +- 22 -0.963662 3 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152362 2 H s +- 21 -0.152362 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152362 2 H s ++ 21 0.152362 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 1.5D-11, -1.5D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 1.3D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -3.527322 1 O s 2 1.425462 1 O s +- 9 0.990461 1 O pz 17 0.770199 2 H s +- 22 0.770199 3 H s 10 0.625764 1 O dxx +- 5 -0.351436 1 O pz 15 0.333460 1 O dzz +- 21 0.326676 3 H s 16 0.326676 2 H s ++ 6 3.527322 1 O s 2 -1.425462 1 O s ++ 9 -0.990461 1 O pz 17 -0.770199 2 H s ++ 22 -0.770199 3 H s 10 -0.625764 1 O dxx ++ 5 0.351436 1 O pz 15 -0.333460 1 O dzz ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= 8.4D-12, -1.8D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 2.8D-13, 4.1D-13, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177966 1 O dxy 19 0.350698 2 H py + 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -3.7D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -6.3D-12, -5.2D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323895 1 O s +- 10 0.255740 1 O dxx 25 0.248205 3 H pz +- 20 0.248205 2 H pz 13 0.245550 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 10 0.255740 1 O dxx 20 0.248205 2 H pz ++ 25 0.248205 3 H pz 13 0.245550 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + center of mass +@@ -583,17 +611,17 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839 + + +@@ -638,7 +666,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 +- Max subspacesize : 100 ++ Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -648,27 +676,27 @@ + + Memory Information + ------------------ +- Available GA space size is 32767375 doubles +- Available MA space size is 32766361 doubles ++ Available GA space size is 26213775 doubles ++ Available MA space size is 26212684 doubles + Length of a trial vector is 100 + Algorithm : Incore multiple tensor contraction +- Estimated peak GA usage is 82875 doubles ++ Estimated peak GA usage is 1852875 doubles + Estimated peak MA usage is 51000 doubles + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 +- 10 1 4 8 b1 0.75685 -0.37102 30.69 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 ++ 10 1 4 8 b1 -0.371 0.757 30.691 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -676,182 +704,142 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.24E+00 0.10+100 3.0 +- 2 20 0 0.30E-01 0.62E-01 3.0 +- 3 30 3 0.61E-02 0.11E-02 3.0 +- 4 37 7 0.13E-02 0.42E-04 2.2 +- 5 40 10 0.66E-04 0.29E-06 1.3 ++ 1 10 0 0.24E+00 0.10+100 1.9 ++ 2 20 0 0.30E-01 0.62E-01 2.0 ++ 3 30 3 0.61E-02 0.11E-02 1.9 ++ 4 37 7 0.13E-02 0.42E-04 1.5 ++ 5 40 10 0.66E-04 0.29E-06 0.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926699 a.u. + +- ------------------------------------------------------- +- Root 1 singlet b2 0.295377097 a.u. ( 8.0376232 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y -0.26343 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 ++ ---------------------------------------------------------------------------- ++ Root 1 singlet b2 0.295377097 a.u. 8.0376 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26343 Z -0.00000 ++ Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.07629 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.95106 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.63778 YYZ 0.00000 YZZ -0.73751 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01366 ++ Dipole Oscillator Strength 0.01366 + +- Occ. 5 b2 --- Virt. 6 a1 0.99951 +- ------------------------------------------------------- +- Root 2 singlet a2 0.369342122 a.u. ( 10.0503148 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY -0.24181 XZ 0.00000 ++ Occ. 5 b2 --- Virt. 6 a1 -0.99951 ++ ---------------------------------------------------------------------------- ++ Root 2 singlet a2 0.369342122 a.u. 10.0503 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 ++ Transition Moments XX -0.00000 XY 0.24181 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 7 b1 -0.99928 +- ------------------------------------------------------- +- Root 3 singlet a1 0.390030664 a.u. ( 10.6132789 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.63051 +- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000 ++ Occ. 5 b2 --- Virt. 7 b1 -0.99928 ++ ---------------------------------------------------------------------------- ++ Root 3 singlet a1 0.390030664 a.u. 10.6133 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.63051 ++ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78260 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000 +- Transition Moments ZZZ 3.69654 +- Dipole Oscillator Strength 0.10337 ++ Dipole Oscillator Strength 0.10337 + +- Occ. 3 b1 --- Virt. 7 b1 0.14371 +- Occ. 4 a1 --- Virt. 6 a1 0.98714 +- ------------------------------------------------------- +- Root 4 singlet b1 0.469576735 a.u. ( 12.7778385 eV) +- ------------------------------------------------------- +- Transition Moments X -0.49420 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.07646 ++ Occ. 3 b1 --- Virt. 7 b1 -0.14371 ++ Occ. 4 a1 --- Virt. 6 a1 0.98714 ++ ---------------------------------------------------------------------------- ++ Root 4 singlet b1 0.469576735 a.u. 12.7778 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.49420 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.07646 + +- Occ. 3 b1 --- Virt. 6 a1 -0.21504 +- Occ. 4 a1 --- Virt. 7 b1 -0.97435 +- ------------------------------------------------------- +- Root 5 singlet b1 0.535612366 a.u. ( 14.5747602 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.21504 ++ Occ. 4 a1 --- Virt. 7 b1 0.97435 ++ ---------------------------------------------------------------------------- ++ Root 5 singlet b1 0.535612365 a.u. 14.5748 eV ++ ---------------------------------------------------------------------------- + Transition Moments X -1.12071 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 1.01277 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -7.65908 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -1.51267 XYZ 0.00000 XZZ -2.70320 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.44848 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 1.01277 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.44848 + +- Occ. 3 b1 --- Virt. 6 a1 0.97526 +- Occ. 4 a1 --- Virt. 7 b1 -0.21256 +- ------------------------------------------------------- +- Root 6 singlet a1 0.663605983 a.u. ( 18.0576453 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.75398 +- Transition Moments XX -2.03689 XY 0.00000 XZ 0.00000 ++ Occ. 3 b1 --- Virt. 6 a1 -0.97526 ++ Occ. 4 a1 --- Virt. 7 b1 -0.21256 ++ ---------------------------------------------------------------------------- ++ Root 6 singlet a1 0.663605983 a.u. 18.0576 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.75398 ++ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.99076 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.90016 YZZ 0.00000 +- Transition Moments ZZZ 3.17499 +- Dipole Oscillator Strength 0.25150 ++ Dipole Oscillator Strength 0.25150 + +- Occ. 2 a1 --- Virt. 6 a1 0.09486 +- Occ. 3 b1 --- Virt. 7 b1 -0.96292 +- Occ. 4 a1 --- Virt. 6 a1 0.12508 +- Occ. 4 a1 --- Virt. 9 a1 -0.10386 +- Occ. 4 a1 --- Virt. 11 a1 -0.08161 +- Occ. 5 b2 --- Virt. 10 b2 -0.15800 +- ------------------------------------------------------- +- Root 7 singlet a2 0.962306522 a.u. ( 26.1857039 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Occ. 2 a1 --- Virt. 6 a1 0.09486 ++ Occ. 3 b1 --- Virt. 7 b1 0.96292 ++ Occ. 4 a1 --- Virt. 6 a1 0.12508 ++ Occ. 4 a1 --- Virt. 9 a1 0.10386 ++ Occ. 4 a1 --- Virt. 11 a1 -0.08161 ++ Occ. 5 b2 --- Virt. 10 b2 0.15800 ++ ---------------------------------------------------------------------------- ++ Root 7 singlet a2 0.962306522 a.u. 26.1857 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.42398 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 8 b1 0.99956 +- ------------------------------------------------------- +- Root 8 singlet b2 1.010100767 a.u. ( 27.4862521 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 8 b1 -0.99956 ++ ---------------------------------------------------------------------------- ++ Root 8 singlet b2 1.010100767 a.u. 27.4863 eV ++ ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.40833 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.11228 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 ++ Dipole Oscillator Strength 0.11228 + +- Occ. 5 b2 --- Virt. 9 a1 0.97219 +- Occ. 5 b2 --- Virt. 11 a1 0.22508 +- ------------------------------------------------------- +- Root 9 singlet a1 1.020958429 a.u. ( 27.7817042 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.22976 +- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000 +- Transition Moments ZZZ -1.63951 +- Dipole Oscillator Strength 0.03593 ++ Occ. 5 b2 --- Virt. 9 a1 0.97219 ++ Occ. 5 b2 --- Virt. 11 a1 -0.22508 ++ ---------------------------------------------------------------------------- ++ Root 9 singlet a1 1.020958429 a.u. 27.7817 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z 0.22976 ++ Transition Moments XX -0.83086 XY -0.00000 XZ -0.00000 ++ Transition Moments YY 0.20565 YZ -0.00000 ZZ -0.50113 ++ Dipole Oscillator Strength 0.03593 + +- Occ. 2 a1 --- Virt. 6 a1 0.93893 +- Occ. 4 a1 --- Virt. 9 a1 0.13755 +- Occ. 5 b2 --- Virt. 10 b2 0.30541 +- ------------------------------------------------------- +- Root 10 singlet b1 1.076371786 a.u. ( 29.2895790 eV) +- ------------------------------------------------------- +- Transition Moments X -0.47819 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.13747 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -1.33945 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.29917 XYZ 0.00000 XZZ -0.95485 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.16409 ++ Occ. 2 a1 --- Virt. 6 a1 -0.93893 ++ Occ. 4 a1 --- Virt. 9 a1 0.13755 ++ Occ. 5 b2 --- Virt. 10 b2 0.30541 ++ ---------------------------------------------------------------------------- ++ Root 10 singlet b1 1.076371786 a.u. 29.2896 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.47819 Y 0.00000 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13747 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.16409 + +- Occ. 2 a1 --- Virt. 7 b1 0.58185 +- Occ. 3 b1 --- Virt. 9 a1 -0.17115 +- Occ. 3 b1 --- Virt. 11 a1 0.07118 +- Occ. 4 a1 --- Virt. 8 b1 -0.78998 ++ Occ. 2 a1 --- Virt. 7 b1 -0.58185 ++ Occ. 3 b1 --- Virt. 9 a1 0.17115 ++ Occ. 3 b1 --- Virt. 11 a1 0.07118 ++ Occ. 4 a1 --- Virt. 8 b1 0.78998 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926815 +- Excitation energy = 0.295377097022 +- Excited state energy = -76.124360829793 ++ Ground state energy = -76.419737926699 ++ Excitation energy = 0.295377096520 ++ Excited state energy = -76.124360830179 + + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 +- 10 1 4 8 b1 0.75685 -0.37102 30.69 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 ++ 10 1 4 8 b1 -0.371 0.757 30.691 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -859,119 +847,119 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.73E-01 0.10+100 3.0 +- 2 20 0 0.32E-01 0.11E-01 3.0 +- 3 30 3 0.16E-01 0.31E-02 3.0 +- 4 37 7 0.22E-01 0.22E-02 2.2 +- 5 40 8 0.53E-02 0.57E-03 1.2 +- 6 42 9 0.63E-03 0.19E-04 1.0 +- 7 43 10 0.54E-04 0.11E-06 0.7 ++ 1 10 0 0.73E-01 0.10+100 1.9 ++ 2 20 0 0.32E-01 0.11E-01 1.9 ++ 3 30 3 0.16E-01 0.31E-02 1.9 ++ 4 37 7 0.22E-01 0.22E-02 1.5 ++ 5 40 8 0.53E-02 0.57E-03 0.8 ++ 6 42 9 0.63E-03 0.19E-04 0.7 ++ 7 43 10 0.54E-04 0.11E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926699 a.u. + +- ------------------------------------------------------- +- Root 1 triplet b2 0.267147390 a.u. ( 7.2694534 eV) +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- ++ Root 1 triplet b2 0.267147390 a.u. 7.2695 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 6 a1 -0.99846 +- ------------------------------------------------------- +- Root 2 triplet a1 0.344563423 a.u. ( 9.3760518 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 6 a1 0.99846 ++ ---------------------------------------------------------------------------- ++ Root 2 triplet a1 0.344563422 a.u. 9.3761 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 7 b1 0.06686 +- Occ. 4 a1 --- Virt. 6 a1 -0.99542 +- Occ. 4 a1 --- Virt. 9 a1 -0.05058 +- ------------------------------------------------------- +- Root 3 triplet a2 0.349308062 a.u. ( 9.5051600 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 7 b1 0.06686 ++ Occ. 4 a1 --- Virt. 6 a1 0.99542 ++ Occ. 4 a1 --- Virt. 9 a1 -0.05058 ++ ---------------------------------------------------------------------------- ++ Root 3 triplet a2 0.349308062 a.u. 9.5052 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 7 b1 -0.99797 +- ------------------------------------------------------- +- Root 4 triplet b1 0.418901619 a.u. ( 11.3988979 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 7 b1 -0.99797 ++ ---------------------------------------------------------------------------- ++ Root 4 triplet b1 0.418901619 a.u. 11.3989 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 0.24097 +- Occ. 4 a1 --- Virt. 7 b1 -0.96674 +- Occ. 4 a1 --- Virt. 8 b1 -0.06489 +- ------------------------------------------------------- +- Root 5 triplet b1 0.482245459 a.u. ( 13.1225722 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.24097 ++ Occ. 4 a1 --- Virt. 7 b1 -0.96674 ++ Occ. 4 a1 --- Virt. 8 b1 -0.06489 ++ ---------------------------------------------------------------------------- ++ Root 5 triplet b1 0.482245459 a.u. 13.1226 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 0.96696 +- Occ. 3 b1 --- Virt. 9 a1 0.05175 +- Occ. 4 a1 --- Virt. 7 b1 0.24346 +- ------------------------------------------------------- +- Root 6 triplet a1 0.547157984 a.u. ( 14.8889326 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.96696 ++ Occ. 3 b1 --- Virt. 9 a1 0.05175 ++ Occ. 4 a1 --- Virt. 7 b1 0.24346 ++ ---------------------------------------------------------------------------- ++ Root 6 triplet a1 0.547157984 a.u. 14.8889 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 -0.05763 +- Occ. 3 b1 --- Virt. 7 b1 -0.99063 +- Occ. 3 b1 --- Virt. 8 b1 -0.07149 +- Occ. 3 b1 --- Virt. 12 b1 -0.05439 +- Occ. 4 a1 --- Virt. 6 a1 -0.07162 +- ------------------------------------------------------- +- Root 7 triplet a1 0.946721265 a.u. ( 25.7616073 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.05763 ++ Occ. 3 b1 --- Virt. 7 b1 -0.99063 ++ Occ. 3 b1 --- Virt. 8 b1 -0.07149 ++ Occ. 3 b1 --- Virt. 12 b1 -0.05439 ++ Occ. 4 a1 --- Virt. 6 a1 0.07162 ++ ---------------------------------------------------------------------------- ++ Root 7 triplet a1 0.946721265 a.u. 25.7616 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.87385 +- Occ. 2 a1 --- Virt. 9 a1 0.06323 +- Occ. 3 b1 --- Virt. 7 b1 -0.07834 +- Occ. 3 b1 --- Virt. 8 b1 0.05758 +- Occ. 3 b1 --- Virt. 12 b1 0.05417 +- Occ. 4 a1 --- Virt. 9 a1 -0.23540 +- Occ. 4 a1 --- Virt. 11 a1 -0.08491 +- Occ. 5 b2 --- Virt. 10 b2 -0.39142 +- ------------------------------------------------------- +- Root 8 triplet a2 0.949755044 a.u. ( 25.8441607 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.87385 ++ Occ. 2 a1 --- Virt. 9 a1 -0.06323 ++ Occ. 3 b1 --- Virt. 7 b1 0.07834 ++ Occ. 3 b1 --- Virt. 8 b1 -0.05758 ++ Occ. 3 b1 --- Virt. 12 b1 -0.05417 ++ Occ. 4 a1 --- Virt. 9 a1 0.23540 ++ Occ. 4 a1 --- Virt. 11 a1 -0.08491 ++ Occ. 5 b2 --- Virt. 10 b2 0.39142 ++ ---------------------------------------------------------------------------- ++ Root 8 triplet a2 0.949755044 a.u. 25.8442 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 8 b1 -0.99852 +- ------------------------------------------------------- +- Root 9 triplet b2 0.971912592 a.u. ( 26.4470985 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 8 b1 -0.99852 ++ ---------------------------------------------------------------------------- ++ Root 9 triplet b2 0.971912592 a.u. 26.4471 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 4 a1 --- Virt. 10 b2 0.12215 +- Occ. 5 b2 --- Virt. 9 a1 0.97740 +- Occ. 5 b2 --- Virt. 11 a1 0.16502 +- ------------------------------------------------------- +- Root 10 triplet a1 0.999273171 a.u. ( 27.1916181 eV) +- ------------------------------------------------------- ++ Occ. 4 a1 --- Virt. 10 b2 0.12215 ++ Occ. 5 b2 --- Virt. 9 a1 0.97740 ++ Occ. 5 b2 --- Virt. 11 a1 -0.16502 ++ ---------------------------------------------------------------------------- ++ Root 10 triplet a1 0.999273171 a.u. 27.1916 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 -0.45129 +- Occ. 4 a1 --- Virt. 9 a1 -0.18917 +- Occ. 4 a1 --- Virt. 11 a1 -0.18125 +- Occ. 5 b2 --- Virt. 10 b2 -0.85139 ++ Occ. 2 a1 --- Virt. 6 a1 -0.45129 ++ Occ. 4 a1 --- Virt. 9 a1 0.18917 ++ Occ. 4 a1 --- Virt. 11 a1 -0.18125 ++ Occ. 5 b2 --- Virt. 10 b2 0.85139 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926815 +- Excitation energy = 0.267147390082 +- Excited state energy = -76.152590536733 ++ Ground state energy = -76.419737926699 ++ Excitation energy = 0.267147389620 ++ Excited state energy = -76.152590537079 + + +- Task times cpu: 28.1s wall: 28.2s ++ Task times cpu: 18.5s wall: 18.6s + + + NWChem Input Module +@@ -986,6 +974,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -1070,64 +1076,75 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 28.1 +- Time prior to 1st pass: 28.1 ++ Time after variat. SCF: 18.6 ++ Time prior to 1st pass: 18.6 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58808 ++ Max. records in memory = 2 Max. records in file = 17697 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 23 Max. recs in file = 94384 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968615 +- Stack Space remaining (MW): 16.38 16383754 ++ Heap Space remaining (MW): 12.69 12691738 ++ Stack Space remaining (MW): 13.11 13106924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.06D-07 7.63D-12 28.4 +- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 6.71D-08 1.13D-11 28.7 ++ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.06D-07 7.64D-12 18.8 ++ d= 0,ls=0.0,diis 2 -76.4197379269 1.42D-14 6.71D-08 1.13D-11 19.0 + + +- Total DFT energy = -76.419737926970 +- One electron energy = -123.023468270435 +- Coulomb energy = 46.835818766090 +- Exchange-Corr. energy = -9.351529805176 ++ Total DFT energy = -76.419737926854 ++ One electron energy = -123.023468265924 ++ Coulomb energy = 46.835818761085 ++ Exchange-Corr. energy = -9.351529804566 + Nuclear repulsion energy = 9.119441382552 + +- Numeric. integr. density = 10.000001105933 ++ Numeric. integr. density = 10.000001105934 + +- Total iterative time = 0.5s ++ Total iterative time = 0.4s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, -1.4D-17, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -8.5D-22, 1.4D-31, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.973141D-01 Symmetry=a1 +- MO Center= -5.2D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -5.4D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 2 -0.467607 1 O s 6 -0.422148 1 O s +- 1 0.210485 1 O s 21 -0.151985 3 H s +- 16 -0.151985 2 H s ++ 2 0.467607 1 O s 6 0.422148 1 O s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 8.1D-11, -1.5D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 5.2D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513996 1 O px 7 0.247229 1 O px +@@ -1135,20 +1152,20 @@ + 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -1.1D-11, 3.2D-24, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -1.1D-18, -1.1D-28, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -4.0D-13, 7.7D-13, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -6.5D-13, 7.1D-13, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 4 -0.643967 1 O py 8 -0.494567 1 O py ++ 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 +- MO Center= 1.4D-11, 7.3D-14, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 1.7D-11, 1.1D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.261195 1 O s 17 -0.969306 2 H s +@@ -1156,14 +1173,14 @@ + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -5.7D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -4.2D-11, 7.6D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 -1.286510 3 H s 17 1.286510 2 H s ++ 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 4.1D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -1172,66 +1189,66 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.8D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -3.6D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647807 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566894 3 H s +- 16 0.566894 2 H s 9 -0.558049 1 O pz ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 +- MO Center= -1.6D-13, 5.5D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -3.2D-13, 1.2D-11, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 8 1.037304 1 O py 4 -0.959670 1 O py ++ 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -2.0D-11, -5.2D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -1.8D-11, -1.1D-11, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.350166 1 O s 2 0.816728 1 O s +- 9 -0.807033 1 O pz 5 0.529854 1 O pz +- 21 -0.502429 3 H s 16 -0.502429 2 H s +- 22 0.381525 3 H s 17 0.381525 2 H s +- 13 0.323630 1 O dyy 15 0.272322 1 O dzz ++ 6 1.350166 1 O s 2 -0.816728 1 O s ++ 9 0.807033 1 O pz 5 -0.529854 1 O pz ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s ++ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= -2.6D-12, 1.3D-23, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 1.6D-11, 3.1D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 1.4D-11, 3.0D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -3.527323 1 O s 2 1.425462 1 O s +- 9 0.990461 1 O pz 17 0.770199 2 H s +- 22 0.770199 3 H s 10 0.625764 1 O dxx +- 5 -0.351436 1 O pz 15 0.333460 1 O dzz +- 21 0.326676 3 H s 16 0.326676 2 H s ++ 6 3.527323 1 O s 2 -1.425462 1 O s ++ 9 -0.990461 1 O pz 17 -0.770199 2 H s ++ 22 -0.770199 3 H s 10 -0.625764 1 O dxx ++ 5 0.351436 1 O pz 15 -0.333460 1 O dzz ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= 5.2D-13, 1.3D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= -1.9D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177966 1 O dxy 19 0.350698 2 H py + 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -6.2D-12, -9.2D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -1.6D-12, 4.2D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323896 1 O s +- 10 0.255739 1 O dxx 25 0.248206 3 H pz +- 20 0.248206 2 H pz 13 0.245549 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + center of mass +@@ -1249,17 +1266,17 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 +- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 ++ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +@@ -1304,7 +1321,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 +- Max subspacesize : 100 ++ Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -1314,27 +1331,27 @@ + + Memory Information + ------------------ +- Available GA space size is 32767375 doubles +- Available MA space size is 32766361 doubles ++ Available GA space size is 26213775 doubles ++ Available MA space size is 26212684 doubles + Length of a trial vector is 100 + Estimated peak GA usage is 53075 doubles + Estimated peak MA usage is 1301000 doubles +- Estimated peak DRA usage is 30000 doubles ++ Estimated peak DRA usage is 1800000 doubles + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 +- 10 1 4 8 b1 0.75685 -0.37102 30.69 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 ++ 10 1 4 8 b1 -0.371 0.757 30.691 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -1342,182 +1359,142 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.24E+00 0.10+100 3.0 +- 2 20 0 0.30E-01 0.62E-01 3.0 +- 3 30 3 0.61E-02 0.11E-02 3.0 +- 4 37 7 0.13E-02 0.42E-04 2.2 +- 5 40 10 0.66E-04 0.29E-06 1.2 ++ 1 10 0 0.24E+00 0.10+100 2.0 ++ 2 20 0 0.30E-01 0.62E-01 2.0 ++ 3 30 3 0.61E-02 0.11E-02 2.0 ++ 4 37 7 0.13E-02 0.42E-04 1.5 ++ 5 40 10 0.66E-04 0.29E-06 0.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926854 a.u. + +- ------------------------------------------------------- +- Root 1 singlet b2 0.295376754 a.u. ( 8.0376139 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.26343 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ -0.07629 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.95106 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 1.63778 YYZ 0.00000 YZZ 0.73751 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01366 ++ ---------------------------------------------------------------------------- ++ Root 1 singlet b2 0.295376754 a.u. 8.0376 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26343 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ 0.07629 ZZ -0.00000 ++ Dipole Oscillator Strength 0.01366 + +- Occ. 5 b2 --- Virt. 6 a1 -0.99951 +- ------------------------------------------------------- +- Root 2 singlet a2 0.369341847 a.u. ( 10.0503073 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY -0.24180 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Occ. 5 b2 --- Virt. 6 a1 -0.99951 ++ ---------------------------------------------------------------------------- ++ Root 2 singlet a2 0.369341847 a.u. 10.0503 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z -0.00000 ++ Transition Moments XX -0.00000 XY 0.24180 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 7 b1 -0.99928 +- ------------------------------------------------------- +- Root 3 singlet a1 0.390030371 a.u. ( 10.6132709 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.63051 +- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78259 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000 +- Transition Moments ZZZ 3.69654 +- Dipole Oscillator Strength 0.10337 ++ Occ. 5 b2 --- Virt. 7 b1 -0.99928 ++ ---------------------------------------------------------------------------- ++ Root 3 singlet a1 0.390030371 a.u. 10.6133 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.63051 ++ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 ++ Transition Moments YY -0.11256 YZ -0.00000 ZZ -0.47960 ++ Dipole Oscillator Strength 0.10337 + +- Occ. 3 b1 --- Virt. 7 b1 -0.14371 +- Occ. 4 a1 --- Virt. 6 a1 0.98714 +- ------------------------------------------------------- +- Root 4 singlet b1 0.469576539 a.u. ( 12.7778332 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 7 b1 -0.14371 ++ Occ. 4 a1 --- Virt. 6 a1 0.98714 ++ ---------------------------------------------------------------------------- ++ Root 4 singlet b1 0.469576539 a.u. 12.7778 eV ++ ---------------------------------------------------------------------------- + Transition Moments X 0.49420 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.07646 ++ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.07646 + +- Occ. 3 b1 --- Virt. 6 a1 -0.21504 +- Occ. 4 a1 --- Virt. 7 b1 0.97435 +- ------------------------------------------------------- +- Root 5 singlet b1 0.535612101 a.u. ( 14.5747530 eV) +- ------------------------------------------------------- +- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 ++ Occ. 3 b1 --- Virt. 6 a1 -0.21504 ++ Occ. 4 a1 --- Virt. 7 b1 0.97435 ++ ---------------------------------------------------------------------------- ++ Root 5 singlet b1 0.535612101 a.u. 14.5748 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.44848 ++ Dipole Oscillator Strength 0.44848 + +- Occ. 3 b1 --- Virt. 6 a1 0.97526 +- Occ. 4 a1 --- Virt. 7 b1 0.21256 +- ------------------------------------------------------- +- Root 6 singlet a1 0.663605774 a.u. ( 18.0576396 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.75398 +- Transition Moments XX 2.03689 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.12328 YZ 0.00000 ZZ 0.65306 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.99076 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.90016 YZZ 0.00000 +- Transition Moments ZZZ -3.17499 +- Dipole Oscillator Strength 0.25150 ++ Occ. 3 b1 --- Virt. 6 a1 0.97526 ++ Occ. 4 a1 --- Virt. 7 b1 0.21256 ++ ---------------------------------------------------------------------------- ++ Root 6 singlet a1 0.663605774 a.u. 18.0576 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.75398 ++ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 ++ Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 ++ Dipole Oscillator Strength 0.25150 + +- Occ. 2 a1 --- Virt. 6 a1 0.09486 +- Occ. 3 b1 --- Virt. 7 b1 -0.96292 +- Occ. 4 a1 --- Virt. 6 a1 -0.12508 +- Occ. 4 a1 --- Virt. 9 a1 -0.10386 +- Occ. 4 a1 --- Virt. 11 a1 -0.08161 +- Occ. 5 b2 --- Virt. 10 b2 -0.15800 +- ------------------------------------------------------- +- Root 7 singlet a2 0.962306208 a.u. ( 26.1856954 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ Occ. 2 a1 --- Virt. 6 a1 0.09486 ++ Occ. 3 b1 --- Virt. 7 b1 0.96292 ++ Occ. 4 a1 --- Virt. 6 a1 0.12508 ++ Occ. 4 a1 --- Virt. 9 a1 0.10386 ++ Occ. 4 a1 --- Virt. 11 a1 -0.08161 ++ Occ. 5 b2 --- Virt. 10 b2 0.15800 ++ ---------------------------------------------------------------------------- ++ Root 7 singlet a2 0.962306208 a.u. 26.1857 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 8 b1 0.99956 +- ------------------------------------------------------- +- Root 8 singlet b2 1.010100569 a.u. ( 27.4862467 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.40833 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.11228 ++ Occ. 5 b2 --- Virt. 8 b1 -0.99956 ++ ---------------------------------------------------------------------------- ++ Root 8 singlet b2 1.010100569 a.u. 27.4862 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.40833 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 ++ Dipole Oscillator Strength 0.11228 + +- Occ. 5 b2 --- Virt. 9 a1 -0.97219 +- Occ. 5 b2 --- Virt. 11 a1 -0.22508 +- ------------------------------------------------------- +- Root 9 singlet a1 1.020958106 a.u. ( 27.7816954 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.22976 +- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000 +- Transition Moments ZZZ -1.63951 +- Dipole Oscillator Strength 0.03593 ++ Occ. 5 b2 --- Virt. 9 a1 0.97219 ++ Occ. 5 b2 --- Virt. 11 a1 -0.22508 ++ ---------------------------------------------------------------------------- ++ Root 9 singlet a1 1.020958106 a.u. 27.7817 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.22976 ++ Transition Moments XX 0.83086 XY 0.00000 XZ -0.00000 ++ Transition Moments YY -0.20565 YZ -0.00000 ZZ 0.50113 ++ Dipole Oscillator Strength 0.03593 + +- Occ. 2 a1 --- Virt. 6 a1 -0.93893 +- Occ. 4 a1 --- Virt. 9 a1 -0.13755 +- Occ. 5 b2 --- Virt. 10 b2 -0.30541 +- ------------------------------------------------------- +- Root 10 singlet b1 1.076371535 a.u. ( 29.2895722 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.93893 ++ Occ. 4 a1 --- Virt. 9 a1 -0.13755 ++ Occ. 5 b2 --- Virt. 10 b2 -0.30541 ++ ---------------------------------------------------------------------------- ++ Root 10 singlet b1 1.076371535 a.u. 29.2896 eV ++ ---------------------------------------------------------------------------- + Transition Moments X 0.47819 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -0.13748 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 1.33946 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.29917 XYZ 0.00000 XZZ 0.95485 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.16409 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13748 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.16409 + +- Occ. 2 a1 --- Virt. 7 b1 0.58185 +- Occ. 3 b1 --- Virt. 9 a1 0.17115 +- Occ. 3 b1 --- Virt. 11 a1 -0.07118 +- Occ. 4 a1 --- Virt. 8 b1 0.78998 ++ Occ. 2 a1 --- Virt. 7 b1 -0.58185 ++ Occ. 3 b1 --- Virt. 9 a1 0.17115 ++ Occ. 3 b1 --- Virt. 11 a1 0.07118 ++ Occ. 4 a1 --- Virt. 8 b1 0.78998 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926970 +- Excitation energy = 0.295376754447 +- Excited state energy = -76.124361172523 ++ Ground state energy = -76.419737926854 ++ Excitation energy = 0.295376754474 ++ Excited state energy = -76.124361172379 + + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 +- 10 1 4 8 b1 0.75685 -0.37102 30.69 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 ++ 10 1 4 8 b1 -0.371 0.757 30.691 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -1525,119 +1502,119 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.73E-01 0.10+100 3.0 +- 2 20 0 0.32E-01 0.11E-01 3.0 +- 3 30 3 0.16E-01 0.31E-02 3.0 +- 4 37 7 0.22E-01 0.22E-02 2.2 +- 5 40 8 0.53E-02 0.57E-03 1.2 +- 6 42 9 0.63E-03 0.19E-04 1.0 +- 7 43 10 0.54E-04 0.11E-06 0.7 ++ 1 10 0 0.73E-01 0.10+100 2.0 ++ 2 20 0 0.32E-01 0.11E-01 2.0 ++ 3 30 3 0.16E-01 0.31E-02 2.0 ++ 4 37 7 0.22E-01 0.22E-02 1.5 ++ 5 40 8 0.53E-02 0.57E-03 0.9 ++ 6 42 9 0.63E-03 0.19E-04 0.7 ++ 7 43 10 0.54E-04 0.11E-06 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926854 a.u. + +- ------------------------------------------------------- +- Root 1 triplet b2 0.267147049 a.u. ( 7.2694442 eV) +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- ++ Root 1 triplet b2 0.267147049 a.u. 7.2694 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 6 a1 0.99846 +- ------------------------------------------------------- +- Root 2 triplet a1 0.344563209 a.u. ( 9.3760460 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 6 a1 -0.99846 ++ ---------------------------------------------------------------------------- ++ Root 2 triplet a1 0.344563209 a.u. 9.3760 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 7 b1 0.06686 +- Occ. 4 a1 --- Virt. 6 a1 0.99542 +- Occ. 4 a1 --- Virt. 9 a1 -0.05058 +- ------------------------------------------------------- +- Root 3 triplet a2 0.349307772 a.u. ( 9.5051521 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 7 b1 -0.06686 ++ Occ. 4 a1 --- Virt. 6 a1 -0.99542 ++ Occ. 4 a1 --- Virt. 9 a1 0.05058 ++ ---------------------------------------------------------------------------- ++ Root 3 triplet a2 0.349307772 a.u. 9.5052 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 7 b1 -0.99797 +- ------------------------------------------------------- +- Root 4 triplet b1 0.418901449 a.u. ( 11.3988933 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 7 b1 0.99797 ++ ---------------------------------------------------------------------------- ++ Root 4 triplet b1 0.418901449 a.u. 11.3989 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 -0.24097 +- Occ. 4 a1 --- Virt. 7 b1 -0.96674 +- Occ. 4 a1 --- Virt. 8 b1 -0.06489 +- ------------------------------------------------------- +- Root 5 triplet b1 0.482245154 a.u. ( 13.1225639 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.24097 ++ Occ. 4 a1 --- Virt. 7 b1 -0.96674 ++ Occ. 4 a1 --- Virt. 8 b1 -0.06489 ++ ---------------------------------------------------------------------------- ++ Root 5 triplet b1 0.482245154 a.u. 13.1226 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 -0.96696 +- Occ. 3 b1 --- Virt. 9 a1 0.05175 +- Occ. 4 a1 --- Virt. 7 b1 0.24346 +- ------------------------------------------------------- +- Root 6 triplet a1 0.547157754 a.u. ( 14.8889264 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.96696 ++ Occ. 3 b1 --- Virt. 9 a1 0.05175 ++ Occ. 4 a1 --- Virt. 7 b1 0.24346 ++ ---------------------------------------------------------------------------- ++ Root 6 triplet a1 0.547157754 a.u. 14.8889 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.05763 +- Occ. 3 b1 --- Virt. 7 b1 0.99063 +- Occ. 3 b1 --- Virt. 8 b1 0.07149 +- Occ. 3 b1 --- Virt. 12 b1 -0.05439 +- Occ. 4 a1 --- Virt. 6 a1 -0.07162 +- ------------------------------------------------------- +- Root 7 triplet a1 0.946720987 a.u. ( 25.7615998 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 -0.05763 ++ Occ. 3 b1 --- Virt. 7 b1 0.99063 ++ Occ. 3 b1 --- Virt. 8 b1 0.07149 ++ Occ. 3 b1 --- Virt. 12 b1 0.05439 ++ Occ. 4 a1 --- Virt. 6 a1 -0.07162 ++ ---------------------------------------------------------------------------- ++ Root 7 triplet a1 0.946720987 a.u. 25.7616 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.87385 +- Occ. 2 a1 --- Virt. 9 a1 -0.06323 +- Occ. 3 b1 --- Virt. 7 b1 -0.07834 +- Occ. 3 b1 --- Virt. 8 b1 0.05758 +- Occ. 3 b1 --- Virt. 12 b1 -0.05417 +- Occ. 4 a1 --- Virt. 9 a1 -0.23540 +- Occ. 4 a1 --- Virt. 11 a1 -0.08491 +- Occ. 5 b2 --- Virt. 10 b2 -0.39142 +- ------------------------------------------------------- +- Root 8 triplet a2 0.949754726 a.u. ( 25.8441520 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.87385 ++ Occ. 2 a1 --- Virt. 9 a1 -0.06323 ++ Occ. 3 b1 --- Virt. 7 b1 0.07834 ++ Occ. 3 b1 --- Virt. 8 b1 -0.05758 ++ Occ. 3 b1 --- Virt. 12 b1 -0.05417 ++ Occ. 4 a1 --- Virt. 9 a1 0.23540 ++ Occ. 4 a1 --- Virt. 11 a1 -0.08491 ++ Occ. 5 b2 --- Virt. 10 b2 0.39142 ++ ---------------------------------------------------------------------------- ++ Root 8 triplet a2 0.949754726 a.u. 25.8442 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 8 b1 -0.99852 +- ------------------------------------------------------- +- Root 9 triplet b2 0.971912378 a.u. ( 26.4470927 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 8 b1 0.99852 ++ ---------------------------------------------------------------------------- ++ Root 9 triplet b2 0.971912378 a.u. 26.4471 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 4 a1 --- Virt. 10 b2 -0.12215 +- Occ. 5 b2 --- Virt. 9 a1 -0.97740 +- Occ. 5 b2 --- Virt. 11 a1 -0.16502 +- ------------------------------------------------------- +- Root 10 triplet a1 0.999273022 a.u. ( 27.1916140 eV) +- ------------------------------------------------------- ++ Occ. 4 a1 --- Virt. 10 b2 -0.12215 ++ Occ. 5 b2 --- Virt. 9 a1 -0.97740 ++ Occ. 5 b2 --- Virt. 11 a1 0.16502 ++ ---------------------------------------------------------------------------- ++ Root 10 triplet a1 0.999273022 a.u. 27.1916 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.45129 +- Occ. 4 a1 --- Virt. 9 a1 0.18917 +- Occ. 4 a1 --- Virt. 11 a1 0.18125 +- Occ. 5 b2 --- Virt. 10 b2 0.85139 ++ Occ. 2 a1 --- Virt. 6 a1 0.45129 ++ Occ. 4 a1 --- Virt. 9 a1 -0.18917 ++ Occ. 4 a1 --- Virt. 11 a1 0.18125 ++ Occ. 5 b2 --- Virt. 10 b2 -0.85139 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926970 +- Excitation energy = 0.267147048664 +- Excited state energy = -76.152590878305 ++ Ground state energy = -76.419737926854 ++ Excitation energy = 0.267147048686 ++ Excited state energy = -76.152590878168 + + +- Task times cpu: 27.3s wall: 27.4s ++ Task times cpu: 18.4s wall: 18.5s + + + NWChem Input Module +@@ -1652,6 +1629,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -1736,100 +1731,111 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 55.5 +- Time prior to 1st pass: 55.5 ++ Time after variat. SCF: 37.0 ++ Time prior to 1st pass: 37.0 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58806 ++ Max. records in memory = 2 Max. records in file = 17697 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 23 Max. recs in file = 94384 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968615 +- Stack Space remaining (MW): 16.38 16383754 ++ Heap Space remaining (MW): 12.69 12691738 ++ Stack Space remaining (MW): 13.11 13106924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.17D-08 9.43D-14 55.8 +- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 7.62D-09 1.60D-13 56.0 ++ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.17D-08 9.42D-14 37.2 ++ d= 0,ls=0.0,diis 2 -76.4197379269 -2.98D-13 7.62D-09 1.60D-13 37.4 + + +- Total DFT energy = -76.419737926971 +- One electron energy = -123.023474430090 +- Coulomb energy = 46.835825759709 +- Exchange-Corr. energy = -9.351530639141 ++ Total DFT energy = -76.419737926855 ++ One electron energy = -123.023474430511 ++ Coulomb energy = 46.835825760308 ++ Exchange-Corr. energy = -9.351530639204 + Nuclear repulsion energy = 9.119441382552 + + Numeric. integr. density = 10.000001105934 + +- Total iterative time = 0.5s ++ Total iterative time = 0.4s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, 1.1D-16, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.1D-11, -8.1D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -5.2D-11, -8.3D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +- 1 -0.210485 1 O s 21 0.151985 3 H s +- 16 0.151985 2 H s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 7.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157241 2 H s 22 0.157241 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -1.8D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -2.2D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.552652 1 O pz 6 -0.416361 1 O s +- 9 -0.364042 1 O pz 2 -0.174171 1 O s ++ 5 0.552652 1 O pz 6 0.416361 1 O s ++ 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -2.0D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -3.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= 2.2D-11, 6.9D-14, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 2.1D-11, 6.2D-14, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261195 1 O s 17 0.969306 2 H s +- 22 0.969306 3 H s 9 0.469996 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -6.8D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -6.5D-11, 3.0D-23, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 -1.286510 3 H s 17 1.286510 2 H s ++ 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 1.9D-11, 3.4D-23, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -1838,66 +1844,66 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.9D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -1.6D-12, 6.5D-16, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647807 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566894 3 H s +- 16 0.566894 2 H s 9 -0.558049 1 O pz ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -1.4D-13, 8.2D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -7.2D-14, 6.5D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -2.0D-11, -7.8D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= 6.2D-12, -6.9D-12, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz +- 21 0.502429 3 H s 16 0.502429 2 H s +- 22 -0.381525 3 H s 17 -0.381525 2 H s ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -3.4D-12, 1.5D-23, 1.2D-01, r^2= 1.6D+00 ++ MO Center= -5.1D-12, -2.6D-24, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= 1.3D-11, 4.2D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 4.0D-12, 4.5D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= 1.9D-12, -2.6D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 1.8D-12, -2.0D-14, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 19 -0.350698 2 H py +- 24 0.350698 3 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -5.9D-12, -9.8D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -4.3D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323896 1 O s +- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz +- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323896 1 O s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + center of mass +@@ -1915,17 +1921,17 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 +- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 ++ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +@@ -1970,7 +1976,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 9 +- Max subspacesize : 100 ++ Max subspacesize : 5800 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -1980,26 +1986,26 @@ + + Memory Information + ------------------ +- Available GA space size is 32767375 doubles +- Available MA space size is 32766361 doubles ++ Available GA space size is 26213775 doubles ++ Available MA space size is 26212684 doubles + Length of a trial vector is 100 + Algorithm : Incore multiple tensor contraction +- Estimated peak GA usage is 89300 doubles ++ Estimated peak GA usage is 2369300 doubles + Estimated peak MA usage is 57600 doubles + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2007,166 +2013,130 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.44E+00 0.10+100 2.7 +- 2 27 0 0.52E-01 0.53E-01 4.8 +- 3 45 1 0.12E-01 0.86E-03 4.7 +- 4 61 4 0.24E-02 0.19E-04 4.3 +- 5 71 7 0.40E-03 0.55E-06 2.8 +- 6 75 9 0.66E-04 0.13E-07 1.4 ++ 1 9 0 0.44E+00 0.10+100 1.8 ++ 2 27 0 0.52E-01 0.53E-01 3.3 ++ 3 45 1 0.12E-01 0.86E-03 3.2 ++ 4 61 4 0.24E-02 0.19E-04 2.9 ++ 5 71 7 0.40E-03 0.55E-06 2.0 ++ 6 75 9 0.66E-04 0.13E-07 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926855 a.u. + +- ------------------------------------------------------- +- Root 1 singlet b2 0.294221000 a.u. ( 8.0061642 eV) +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- ++ Root 1 singlet b2 0.294221000 a.u. 8.0062 eV ++ ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.26890 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.60959 YYZ 0.00000 YZZ -0.72276 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01418 ++ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 ++ Dipole Oscillator Strength 0.01418 + +- Occ. 5 b2 --- Virt. 6 a1 1.00002 X +- ------------------------------------------------------- +- Root 2 singlet a2 0.369097182 a.u. ( 10.0436496 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X ++ ---------------------------------------------------------------------------- ++ Root 2 singlet a2 0.369097182 a.u. 10.0436 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X +- ------------------------------------------------------- +- Root 3 singlet a1 0.387064420 a.u. ( 10.5325632 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.60463 +- Transition Moments XX 0.62350 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000 +- Transition Moments ZZZ -3.60522 +- Dipole Oscillator Strength 0.09433 ++ Occ. 5 b2 --- Virt. 7 b1 0.99936 X ++ ---------------------------------------------------------------------------- ++ Root 3 singlet a1 0.387064420 a.u. 10.5326 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z -0.60463 ++ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 ++ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 ++ Dipole Oscillator Strength 0.09433 + +- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X +- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X +- ------------------------------------------------------- +- Root 4 singlet b1 0.466992132 a.u. ( 12.7075079 eV) +- ------------------------------------------------------- +- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58528 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.51687 XYZ 0.00000 XZZ -1.56810 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.06973 ++ Occ. 3 b1 --- Virt. 7 b1 0.11875 X ++ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X ++ ---------------------------------------------------------------------------- ++ Root 4 singlet b1 0.466992132 a.u. 12.7075 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.47326 Y 0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.06973 + +- Occ. 3 b1 --- Virt. 6 a1 0.19330 X +- Occ. 4 a1 --- Virt. 7 b1 0.98016 X +- ------------------------------------------------------- +- Root 5 singlet b1 0.533227391 a.u. ( 14.5098617 eV) +- ------------------------------------------------------- +- Transition Moments X -1.05196 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.96330 ++ Occ. 3 b1 --- Virt. 6 a1 0.19330 X ++ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X ++ ---------------------------------------------------------------------------- ++ Root 5 singlet b1 0.533227391 a.u. 14.5099 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 1.05196 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -7.34419 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -1.45603 XYZ 0.00000 XZZ -2.57081 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.39338 ++ Dipole Oscillator Strength 0.39338 + +- Occ. 3 b1 --- Virt. 6 a1 -0.98069 X +- Occ. 4 a1 --- Virt. 7 b1 0.19253 X +- ------------------------------------------------------- +- Root 6 singlet a1 0.652737975 a.u. ( 17.7619116 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.68471 +- Transition Moments XX 1.92244 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.09170 YZ 0.00000 ZZ 0.58365 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.81222 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.83325 YZZ 0.00000 +- Transition Moments ZZZ -2.91254 +- Dipole Oscillator Strength 0.20401 ++ Occ. 3 b1 --- Virt. 6 a1 0.98069 X ++ Occ. 4 a1 --- Virt. 7 b1 0.19253 X ++ ---------------------------------------------------------------------------- ++ Root 6 singlet a1 0.652737975 a.u. 17.7619 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.68471 ++ Transition Moments XX -1.92244 XY 0.00000 XZ -0.00000 ++ Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 ++ Dipole Oscillator Strength 0.20401 + +- Occ. 2 a1 --- Virt. 6 a1 0.07438 X +- Occ. 3 b1 --- Virt. 7 b1 0.97814 X +- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X +- Occ. 4 a1 --- Virt. 9 a1 0.08439 X +- Occ. 4 a1 --- Virt. 11 a1 -0.06625 X +- Occ. 5 b2 --- Virt. 10 b2 -0.12788 X +- ------------------------------------------------------- +- Root 7 singlet a2 0.962204477 a.u. ( 26.1829271 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.41976 XZ 0.00000 ++ Occ. 2 a1 --- Virt. 6 a1 0.07438 X ++ Occ. 3 b1 --- Virt. 7 b1 0.97814 X ++ Occ. 4 a1 --- Virt. 6 a1 0.11134 X ++ Occ. 4 a1 --- Virt. 9 a1 0.08439 X ++ Occ. 4 a1 --- Virt. 11 a1 -0.06625 X ++ Occ. 5 b2 --- Virt. 10 b2 0.12788 X ++ ---------------------------------------------------------------------------- ++ Root 7 singlet a2 0.962204477 a.u. 26.1829 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.19957 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 8 b1 0.99958 X +- ------------------------------------------------------- +- Root 8 singlet b2 1.009123499 a.u. ( 27.4596592 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y -0.39330 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.10406 ++ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X ++ ---------------------------------------------------------------------------- ++ Root 8 singlet b2 1.009123499 a.u. 27.4597 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.39330 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.33633 ZZ 0.00000 ++ Dipole Oscillator Strength 0.10406 + +- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X +- Occ. 5 b2 --- Virt. 11 a1 0.21394 X +- ------------------------------------------------------- +- Root 9 singlet a1 1.018624616 a.u. ( 27.7181979 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.22039 +- Transition Moments XX -0.78607 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.93141 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.50865 YZZ 0.00000 +- Transition Moments ZZZ 1.56142 +- Dipole Oscillator Strength 0.03298 ++ Occ. 5 b2 --- Virt. 9 a1 0.97515 X ++ Occ. 5 b2 --- Virt. 11 a1 -0.21394 X ++ ---------------------------------------------------------------------------- ++ Root 9 singlet a1 1.018624616 a.u. 27.7182 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.22039 ++ Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.18701 YZ -0.00000 ZZ 0.47718 ++ Dipole Oscillator Strength 0.03298 + +- Occ. 2 a1 --- Virt. 6 a1 0.94922 X +- Occ. 4 a1 --- Virt. 9 a1 -0.12842 X +- Occ. 5 b2 --- Virt. 10 b2 0.27970 X ++ Occ. 2 a1 --- Virt. 6 a1 0.94922 X ++ Occ. 4 a1 --- Virt. 9 a1 -0.12842 X ++ Occ. 5 b2 --- Virt. 10 b2 -0.27970 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926971 +- Excitation energy = 0.294221000360 +- Excited state energy = -76.125516926611 ++ Ground state energy = -76.419737926855 ++ Excitation energy = 0.294221000398 ++ Excited state energy = -76.125516926457 + + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2174,109 +2144,109 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.13E+00 0.10+100 2.6 +- 2 27 0 0.67E-01 0.14E-01 4.7 +- 3 45 0 0.26E-01 0.64E-02 5.0 +- 4 62 4 0.56E-02 0.24E-03 4.8 +- 5 72 7 0.65E-03 0.75E-05 3.0 +- 6 76 8 0.14E-03 0.32E-07 1.5 +- 7 78 9 0.43E-04 0.10E-08 1.0 ++ 1 9 0 0.13E+00 0.10+100 1.8 ++ 2 27 0 0.67E-01 0.14E-01 3.2 ++ 3 45 0 0.26E-01 0.64E-02 3.2 ++ 4 62 4 0.56E-02 0.24E-03 3.1 ++ 5 72 7 0.65E-03 0.75E-05 2.0 ++ 6 76 8 0.14E-03 0.32E-07 1.0 ++ 7 78 9 0.43E-04 0.10E-08 0.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926855 a.u. + +- ------------------------------------------------------- +- Root 1 triplet b2 0.265905120 a.u. ( 7.2356495 eV) +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- ++ Root 1 triplet b2 0.265905120 a.u. 7.2356 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 6 a1 0.99896 X +- ------------------------------------------------------- +- Root 2 triplet a1 0.342027715 a.u. ( 9.3070516 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 6 a1 -0.99896 X ++ ---------------------------------------------------------------------------- ++ Root 2 triplet a1 0.342027715 a.u. 9.3071 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X +- Occ. 4 a1 --- Virt. 6 a1 0.99528 X +- Occ. 4 a1 --- Virt. 9 a1 0.05540 X +- ------------------------------------------------------- +- Root 3 triplet a2 0.348121083 a.u. ( 9.4728607 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 7 b1 0.07910 X ++ Occ. 4 a1 --- Virt. 6 a1 0.99528 X ++ Occ. 4 a1 --- Virt. 9 a1 -0.05540 X ++ ---------------------------------------------------------------------------- ++ Root 3 triplet a2 0.348121083 a.u. 9.4729 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 7 b1 -0.99830 X +- ------------------------------------------------------- +- Root 4 triplet b1 0.415497570 a.u. ( 11.3062689 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X ++ ---------------------------------------------------------------------------- ++ Root 4 triplet b1 0.415497570 a.u. 11.3063 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 0.26602 X +- Occ. 4 a1 --- Virt. 7 b1 -0.96114 X +- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X +- ------------------------------------------------------- +- Root 5 triplet b1 0.480288082 a.u. ( 13.0693092 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 0.26602 X ++ Occ. 4 a1 --- Virt. 7 b1 0.96114 X ++ Occ. 4 a1 --- Virt. 8 b1 0.06943 X ++ ---------------------------------------------------------------------------- ++ Root 5 triplet b1 0.480288082 a.u. 13.0693 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 0.96099 X +- Occ. 3 b1 --- Virt. 9 a1 0.05448 X +- Occ. 4 a1 --- Virt. 7 b1 0.26744 X +- ------------------------------------------------------- +- Root 6 triplet a1 0.542223017 a.u. ( 14.7546453 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 0.96099 X ++ Occ. 3 b1 --- Virt. 9 a1 -0.05448 X ++ Occ. 4 a1 --- Virt. 7 b1 -0.26744 X ++ ---------------------------------------------------------------------------- ++ Root 6 triplet a1 0.542223017 a.u. 14.7546 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.06283 X +- Occ. 3 b1 --- Virt. 7 b1 -0.99025 X +- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X +- Occ. 3 b1 --- Virt. 12 b1 0.05866 X +- Occ. 4 a1 --- Virt. 6 a1 -0.08307 X +- ------------------------------------------------------- +- Root 7 triplet a1 0.942023329 a.u. ( 25.6337700 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.06283 X ++ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X ++ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X ++ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X ++ Occ. 4 a1 --- Virt. 6 a1 0.08307 X ++ ---------------------------------------------------------------------------- ++ Root 7 triplet a1 0.942023329 a.u. 25.6338 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.84757 X +- Occ. 2 a1 --- Virt. 9 a1 0.06565 X +- Occ. 3 b1 --- Virt. 7 b1 0.08711 X +- Occ. 3 b1 --- Virt. 8 b1 -0.07050 X +- Occ. 3 b1 --- Virt. 12 b1 0.05956 X +- Occ. 4 a1 --- Virt. 9 a1 0.26129 X +- Occ. 4 a1 --- Virt. 11 a1 -0.09677 X +- Occ. 5 b2 --- Virt. 10 b2 -0.42574 X +- ------------------------------------------------------- +- Root 8 triplet a2 0.949236740 a.u. ( 25.8300569 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 -0.84757 X ++ Occ. 2 a1 --- Virt. 9 a1 0.06565 X ++ Occ. 3 b1 --- Virt. 7 b1 -0.08711 X ++ Occ. 3 b1 --- Virt. 8 b1 0.07050 X ++ Occ. 3 b1 --- Virt. 12 b1 0.05956 X ++ Occ. 4 a1 --- Virt. 9 a1 -0.26129 X ++ Occ. 4 a1 --- Virt. 11 a1 0.09677 X ++ Occ. 5 b2 --- Virt. 10 b2 -0.42574 X ++ ---------------------------------------------------------------------------- ++ Root 8 triplet a2 0.949236740 a.u. 25.8301 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X +- ------------------------------------------------------- +- Root 9 triplet b2 0.970542370 a.u. ( 26.4098129 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X ++ ---------------------------------------------------------------------------- ++ Root 9 triplet b2 0.970542370 a.u. 26.4098 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 4 a1 --- Virt. 10 b2 0.12892 X +- Occ. 5 b2 --- Virt. 9 a1 -0.97615 X +- Occ. 5 b2 --- Virt. 11 a1 0.16889 X ++ Occ. 4 a1 --- Virt. 10 b2 -0.12892 X ++ Occ. 5 b2 --- Virt. 9 a1 -0.97615 X ++ Occ. 5 b2 --- Virt. 11 a1 0.16889 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926971 +- Excitation energy = 0.265905119631 +- Excited state energy = -76.153832807340 ++ Ground state energy = -76.419737926855 ++ Excitation energy = 0.265905119664 ++ Excited state energy = -76.153832807191 + + +- Task times cpu: 44.0s wall: 44.1s ++ Task times cpu: 29.8s wall: 29.9s + + + NWChem Input Module +@@ -2291,6 +2261,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -2375,100 +2363,111 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 99.5 +- Time prior to 1st pass: 99.5 ++ Time after variat. SCF: 66.8 ++ Time prior to 1st pass: 66.8 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58806 ++ Max. records in memory = 2 Max. records in file = 17697 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 23 Max. recs in file = 94384 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968615 +- Stack Space remaining (MW): 16.38 16383754 ++ Heap Space remaining (MW): 12.69 12691738 ++ Stack Space remaining (MW): 13.11 13106924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 8.23D-10 4.32D-16 99.8 +- d= 0,ls=0.0,diis 2 -76.4197379270 1.42D-13 5.09D-10 6.62D-16 100.0 ++ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 8.23D-10 4.32D-16 67.0 ++ d= 0,ls=0.0,diis 2 -76.4197379269 -2.70D-13 5.10D-10 6.61D-16 67.2 + + +- Total DFT energy = -76.419737926971 +- One electron energy = -123.023475209748 +- Coulomb energy = 46.835826645279 +- Exchange-Corr. energy = -9.351530745054 ++ Total DFT energy = -76.419737926855 ++ One electron energy = -123.023475209758 ++ Coulomb energy = 46.835826645412 ++ Exchange-Corr. energy = -9.351530745061 + Nuclear repulsion energy = 9.119441382552 + + Numeric. integr. density = 10.000001105934 + +- Total iterative time = 0.5s ++ Total iterative time = 0.4s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, 9.4D-17, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -2.2D-13, 1.8D-16, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.4D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -5.3D-11, -8.0D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +- 1 -0.210485 1 O s 21 0.151985 3 H s +- 16 0.151985 2 H s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 8.2D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157241 2 H s 22 0.157241 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -2.4D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -1.0D-11, 2.6D-24, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552653 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -6.6D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -4.3D-13, 7.4D-13, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 4 -0.643967 1 O py 8 -0.494567 1 O py ++ 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= -1.8D-11, -1.7D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -4.9D-12, 7.2D-14, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261195 1 O s 22 0.969306 3 H s +- 17 0.969306 2 H s 9 0.469996 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -3.7D-12, 7.1D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -3.8D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= -5.1D-12, 1.7D-23, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 4.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -2477,66 +2476,66 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= 1.2D-11, -3.3D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -3.5D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.647807 1 O pz 17 0.601436 2 H s +- 22 0.601436 3 H s 16 -0.566894 2 H s +- 21 -0.566894 3 H s 9 0.558049 1 O pz +- 10 -0.262150 1 O dxx 6 -0.238812 1 O s +- 18 -0.164396 2 H px 23 0.164396 3 H px ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz ++ 10 0.262150 1 O dxx 6 0.238812 1 O s ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -2.5D-13, 6.9D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -4.4D-13, 8.9D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 8 1.037304 1 O py 4 -0.959670 1 O py ++ 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= 1.3D-12, -6.5D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -1.8D-11, -8.4D-12, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.350166 1 O s 2 0.816728 1 O s +- 9 -0.807033 1 O pz 5 0.529854 1 O pz +- 21 -0.502429 3 H s 16 -0.502429 2 H s +- 17 0.381525 2 H s 22 0.381525 3 H s +- 13 0.323630 1 O dyy 15 0.272322 1 O dzz ++ 6 1.350166 1 O s 2 -0.816728 1 O s ++ 9 0.807033 1 O pz 5 -0.529854 1 O pz ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s ++ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -3.1D-12, 1.2D-23, 1.2D-01, r^2= 1.6D+00 ++ MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= -2.9D-12, 3.2D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 2.1D-11, 3.9D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s +- 9 -0.990461 1 O pz 22 -0.770199 3 H s +- 17 -0.770199 2 H s 10 -0.625764 1 O dxx ++ 9 -0.990461 1 O pz 17 -0.770199 2 H s ++ 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= -1.6D-12, -2.2D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= -2.3D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= 1.0D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -1.4D-13, 4.6D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323896 1 O s + 10 0.255739 1 O dxx 20 0.248206 2 H pz + 25 0.248206 3 H pz 13 0.245549 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + center of mass +@@ -2554,17 +2553,17 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +@@ -2609,7 +2608,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 9 +- Max subspacesize : 100 ++ Max subspacesize : 5800 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -2619,26 +2618,26 @@ + + Memory Information + ------------------ +- Available GA space size is 32767375 doubles +- Available MA space size is 32766361 doubles ++ Available GA space size is 26213775 doubles ++ Available MA space size is 26212684 doubles + Length of a trial vector is 100 + Estimated peak GA usage is 49500 doubles + Estimated peak MA usage is 1307600 doubles +- Estimated peak DRA usage is 40000 doubles ++ Estimated peak DRA usage is 2320000 doubles + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2646,166 +2645,130 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.44E+00 0.10+100 2.8 +- 2 27 0 0.52E-01 0.53E-01 5.1 +- 3 45 1 0.12E-01 0.86E-03 5.1 +- 4 61 4 0.24E-02 0.19E-04 4.6 +- 5 71 7 0.40E-03 0.55E-06 3.1 +- 6 75 9 0.66E-04 0.13E-07 1.6 ++ 1 9 0 0.44E+00 0.10+100 1.8 ++ 2 27 0 0.52E-01 0.53E-01 3.3 ++ 3 45 1 0.12E-01 0.86E-03 3.4 ++ 4 61 4 0.24E-02 0.19E-04 3.2 ++ 5 71 7 0.40E-03 0.55E-06 2.3 ++ 6 75 9 0.66E-04 0.13E-07 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926855 a.u. + +- ------------------------------------------------------- +- Root 1 singlet b2 0.294220998 a.u. ( 8.0061641 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.26890 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ -0.08066 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.93672 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 1.60959 YYZ 0.00000 YZZ 0.72276 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01418 ++ ---------------------------------------------------------------------------- ++ Root 1 singlet b2 0.294220998 a.u. 8.0062 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26890 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 ++ Dipole Oscillator Strength 0.01418 + +- Occ. 5 b2 --- Virt. 6 a1 1.00002 X +- ------------------------------------------------------- +- Root 2 singlet a2 0.369097181 a.u. ( 10.0436496 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X ++ ---------------------------------------------------------------------------- ++ Root 2 singlet a2 0.369097181 a.u. 10.0436 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 ++ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X +- ------------------------------------------------------- +- Root 3 singlet a1 0.387064418 a.u. ( 10.5325632 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.60463 +- Transition Moments XX -0.62350 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000 +- Transition Moments ZZZ 3.60522 +- Dipole Oscillator Strength 0.09433 ++ Occ. 5 b2 --- Virt. 7 b1 0.99936 X ++ ---------------------------------------------------------------------------- ++ Root 3 singlet a1 0.387064418 a.u. 10.5326 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z -0.60463 ++ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 ++ Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 ++ Dipole Oscillator Strength 0.09433 + +- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X +- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X +- ------------------------------------------------------- +- Root 4 singlet b1 0.466992131 a.u. ( 12.7075079 eV) +- ------------------------------------------------------- +- Transition Moments X 0.47326 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -0.58528 ++ Occ. 3 b1 --- Virt. 7 b1 0.11875 X ++ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X ++ ---------------------------------------------------------------------------- ++ Root 4 singlet b1 0.466992131 a.u. 12.7075 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.47326 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 2.47430 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.51687 XYZ 0.00000 XZZ 1.56810 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.06973 ++ Dipole Oscillator Strength 0.06973 + +- Occ. 3 b1 --- Virt. 6 a1 -0.19330 X +- Occ. 4 a1 --- Virt. 7 b1 -0.98016 X +- ------------------------------------------------------- +- Root 5 singlet b1 0.533227389 a.u. ( 14.5098617 eV) +- ------------------------------------------------------- +- Transition Moments X 1.05196 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 7.34419 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 1.45603 XYZ 0.00000 XZZ 2.57081 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.39338 ++ Occ. 3 b1 --- Virt. 6 a1 0.19330 X ++ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X ++ ---------------------------------------------------------------------------- ++ Root 5 singlet b1 0.533227389 a.u. 14.5099 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -1.05196 Y 0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.96330 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.39338 + +- Occ. 3 b1 --- Virt. 6 a1 0.98069 X +- Occ. 4 a1 --- Virt. 7 b1 -0.19253 X +- ------------------------------------------------------- +- Root 6 singlet a1 0.652737974 a.u. ( 17.7619116 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.68471 +- Transition Moments XX -1.92244 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.81222 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.83325 YZZ 0.00000 +- Transition Moments ZZZ 2.91254 +- Dipole Oscillator Strength 0.20401 ++ Occ. 3 b1 --- Virt. 6 a1 -0.98069 X ++ Occ. 4 a1 --- Virt. 7 b1 -0.19253 X ++ ---------------------------------------------------------------------------- ++ Root 6 singlet a1 0.652737974 a.u. 17.7619 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z -0.68471 ++ Transition Moments XX 1.92244 XY -0.00000 XZ 0.00000 ++ Transition Moments YY 0.09170 YZ -0.00000 ZZ 0.58365 ++ Dipole Oscillator Strength 0.20401 + +- Occ. 2 a1 --- Virt. 6 a1 -0.07438 X +- Occ. 3 b1 --- Virt. 7 b1 0.97814 X +- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X +- Occ. 4 a1 --- Virt. 9 a1 -0.08439 X +- Occ. 4 a1 --- Virt. 11 a1 0.06625 X +- Occ. 5 b2 --- Virt. 10 b2 0.12788 X +- ------------------------------------------------------- +- Root 7 singlet a2 0.962204475 a.u. ( 26.1829271 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ Occ. 2 a1 --- Virt. 6 a1 -0.07438 X ++ Occ. 3 b1 --- Virt. 7 b1 -0.97814 X ++ Occ. 4 a1 --- Virt. 6 a1 -0.11134 X ++ Occ. 4 a1 --- Virt. 9 a1 -0.08439 X ++ Occ. 4 a1 --- Virt. 11 a1 0.06625 X ++ Occ. 5 b2 --- Virt. 10 b2 -0.12788 X ++ ---------------------------------------------------------------------------- ++ Root 7 singlet a2 0.962204475 a.u. 26.1829 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.19957 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 b2 --- Virt. 8 b1 0.99958 X +- ------------------------------------------------------- +- Root 8 singlet b2 1.009123498 a.u. ( 27.4596592 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y -0.39330 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.10406 ++ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X ++ ---------------------------------------------------------------------------- ++ Root 8 singlet b2 1.009123498 a.u. 27.4597 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.39330 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments YY 0.00000 YZ -0.33633 ZZ -0.00000 ++ Dipole Oscillator Strength 0.10406 + +- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X +- Occ. 5 b2 --- Virt. 11 a1 0.21394 X +- ------------------------------------------------------- +- Root 9 singlet a1 1.018624614 a.u. ( 27.7181978 eV) +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.22039 +- Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.18701 YZ 0.00000 ZZ 0.47718 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.93141 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.50865 YZZ 0.00000 +- Transition Moments ZZZ -1.56142 +- Dipole Oscillator Strength 0.03298 ++ Occ. 5 b2 --- Virt. 9 a1 -0.97515 X ++ Occ. 5 b2 --- Virt. 11 a1 0.21394 X ++ ---------------------------------------------------------------------------- ++ Root 9 singlet a1 1.018624614 a.u. 27.7182 eV ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z 0.22039 ++ Transition Moments XX -0.78607 XY -0.00000 XZ -0.00000 ++ Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 ++ Dipole Oscillator Strength 0.03298 + +- Occ. 2 a1 --- Virt. 6 a1 -0.94922 X +- Occ. 4 a1 --- Virt. 9 a1 0.12842 X +- Occ. 5 b2 --- Virt. 10 b2 -0.27970 X ++ Occ. 2 a1 --- Virt. 6 a1 -0.94922 X ++ Occ. 4 a1 --- Virt. 9 a1 0.12842 X ++ Occ. 5 b2 --- Virt. 10 b2 0.27970 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926971 +- Excitation energy = 0.294220998303 +- Excited state energy = -76.125516928667 ++ Ground state energy = -76.419737926855 ++ Excitation energy = 0.294220998343 ++ Excited state energy = -76.125516928512 + + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 4 6 a1 0.06535 -0.37102 11.87 +- 3 1 5 7 a2 0.15123 -0.29196 12.06 +- 4 1 4 7 b1 0.15123 -0.37102 14.21 +- 5 1 3 6 b1 0.06535 -0.51498 15.79 +- 6 1 3 7 a1 0.15123 -0.51498 18.13 +- 7 1 5 8 a2 0.75685 -0.29196 28.54 +- 8 1 2 6 a1 0.06535 -0.99731 28.92 +- 9 1 5 9 b2 0.80551 -0.29196 29.86 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 1 4 6 a1 -0.371 0.065 11.874 ++ 3 1 5 7 a2 -0.292 0.151 12.060 ++ 4 1 4 7 b1 -0.371 0.151 14.211 ++ 5 1 3 6 b1 -0.515 0.065 15.792 ++ 6 1 3 7 a1 -0.515 0.151 18.129 ++ 7 1 5 8 a2 -0.292 0.757 28.540 ++ 8 1 2 6 a1 -0.997 0.065 28.916 ++ 9 1 5 9 b2 -0.292 0.806 29.864 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2813,109 +2776,115 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.13E+00 0.10+100 2.8 +- 2 27 0 0.67E-01 0.14E-01 5.0 +- 3 45 0 0.26E-01 0.64E-02 5.1 +- 4 62 4 0.56E-02 0.24E-03 4.8 +- 5 72 7 0.65E-03 0.75E-05 3.1 +- 6 76 8 0.14E-03 0.32E-07 1.6 +- 7 78 9 0.43E-04 0.10E-08 1.1 ++ 1 9 0 0.13E+00 0.10+100 1.8 ++ 2 27 0 0.67E-01 0.14E-01 3.3 ++ 3 45 0 0.26E-01 0.64E-02 3.4 ++ 4 62 4 0.56E-02 0.24E-03 3.3 ++ 5 72 7 0.65E-03 0.75E-05 2.3 ++ 6 76 8 0.14E-03 0.32E-07 1.3 ++ 7 78 9 0.43E-04 0.10E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. ++ Ground state a1 -76.419737926855 a.u. + +- ------------------------------------------------------- +- Root 1 triplet b2 0.265905118 a.u. ( 7.2356495 eV) +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- ++ Root 1 triplet b2 0.265905118 a.u. 7.2356 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 6 a1 0.99896 X +- ------------------------------------------------------- +- Root 2 triplet a1 0.342027714 a.u. ( 9.3070516 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 6 a1 0.99896 X ++ ---------------------------------------------------------------------------- ++ Root 2 triplet a1 0.342027714 a.u. 9.3071 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X +- Occ. 4 a1 --- Virt. 6 a1 0.99528 X +- Occ. 4 a1 --- Virt. 9 a1 -0.05540 X +- ------------------------------------------------------- +- Root 3 triplet a2 0.348121082 a.u. ( 9.4728606 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 7 b1 -0.07910 X ++ Occ. 4 a1 --- Virt. 6 a1 -0.99528 X ++ Occ. 4 a1 --- Virt. 9 a1 0.05540 X ++ ---------------------------------------------------------------------------- ++ Root 3 triplet a2 0.348121082 a.u. 9.4729 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 7 b1 0.99830 X +- ------------------------------------------------------- +- Root 4 triplet b1 0.415497569 a.u. ( 11.3062689 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X ++ ---------------------------------------------------------------------------- ++ Root 4 triplet b1 0.415497569 a.u. 11.3063 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 -0.26602 X +- Occ. 4 a1 --- Virt. 7 b1 0.96114 X +- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X +- ------------------------------------------------------- +- Root 5 triplet b1 0.480288080 a.u. ( 13.0693092 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.26602 X ++ Occ. 4 a1 --- Virt. 7 b1 -0.96114 X ++ Occ. 4 a1 --- Virt. 8 b1 -0.06943 X ++ ---------------------------------------------------------------------------- ++ Root 5 triplet b1 0.480288080 a.u. 13.0693 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 3 b1 --- Virt. 6 a1 0.96099 X +- Occ. 3 b1 --- Virt. 9 a1 -0.05448 X +- Occ. 4 a1 --- Virt. 7 b1 0.26744 X +- ------------------------------------------------------- +- Root 6 triplet a1 0.542223015 a.u. ( 14.7546452 eV) +- ------------------------------------------------------- ++ Occ. 3 b1 --- Virt. 6 a1 -0.96099 X ++ Occ. 3 b1 --- Virt. 9 a1 0.05448 X ++ Occ. 4 a1 --- Virt. 7 b1 0.26744 X ++ ---------------------------------------------------------------------------- ++ Root 6 triplet a1 0.542223015 a.u. 14.7546 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 0.06283 X +- Occ. 3 b1 --- Virt. 7 b1 0.99025 X +- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X +- Occ. 3 b1 --- Virt. 12 b1 0.05866 X +- Occ. 4 a1 --- Virt. 6 a1 0.08307 X +- ------------------------------------------------------- +- Root 7 triplet a1 0.942023328 a.u. ( 25.6337699 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.06283 X ++ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X ++ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X ++ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X ++ Occ. 4 a1 --- Virt. 6 a1 0.08307 X ++ ---------------------------------------------------------------------------- ++ Root 7 triplet a1 0.942023328 a.u. 25.6338 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 2 a1 --- Virt. 6 a1 -0.84757 X +- Occ. 2 a1 --- Virt. 9 a1 0.06565 X +- Occ. 3 b1 --- Virt. 7 b1 0.08711 X +- Occ. 3 b1 --- Virt. 8 b1 0.07050 X +- Occ. 3 b1 --- Virt. 12 b1 -0.05956 X +- Occ. 4 a1 --- Virt. 9 a1 -0.26129 X +- Occ. 4 a1 --- Virt. 11 a1 0.09677 X +- Occ. 5 b2 --- Virt. 10 b2 0.42574 X +- ------------------------------------------------------- +- Root 8 triplet a2 0.949236738 a.u. ( 25.8300569 eV) +- ------------------------------------------------------- ++ Occ. 2 a1 --- Virt. 6 a1 0.84757 X ++ Occ. 2 a1 --- Virt. 9 a1 -0.06565 X ++ Occ. 3 b1 --- Virt. 7 b1 0.08711 X ++ Occ. 3 b1 --- Virt. 8 b1 -0.07050 X ++ Occ. 3 b1 --- Virt. 12 b1 -0.05956 X ++ Occ. 4 a1 --- Virt. 9 a1 0.26129 X ++ Occ. 4 a1 --- Virt. 11 a1 -0.09677 X ++ Occ. 5 b2 --- Virt. 10 b2 0.42574 X ++ ---------------------------------------------------------------------------- ++ Root 8 triplet a2 0.949236738 a.u. 25.8301 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X +- ------------------------------------------------------- +- Root 9 triplet b2 0.970542369 a.u. ( 26.4098128 eV) +- ------------------------------------------------------- ++ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X ++ ---------------------------------------------------------------------------- ++ Root 9 triplet b2 0.970542369 a.u. 26.4098 eV ++ ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + +- Occ. 4 a1 --- Virt. 10 b2 -0.12892 X +- Occ. 5 b2 --- Virt. 9 a1 0.97615 X +- Occ. 5 b2 --- Virt. 11 a1 -0.16889 X ++ Occ. 4 a1 --- Virt. 10 b2 0.12892 X ++ Occ. 5 b2 --- Virt. 9 a1 0.97615 X ++ Occ. 5 b2 --- Virt. 11 a1 -0.16889 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926971 +- Excitation energy = 0.265905117594 +- Excited state energy = -76.153832809377 ++ Ground state energy = -76.419737926855 ++ Excitation energy = 0.265905117629 ++ Excited state energy = -76.153832809226 + + +- Task times cpu: 46.4s wall: 46.5s ++ Task times cpu: 32.2s wall: 32.5s ++ ++ ++ NWChem Input Module ++ ------------------- ++ ++ + Summary of allocated global arrays + ----------------------------------- + No active global arrays +@@ -2926,11 +2895,12 @@ + ------------------------------ + + create destroy get put acc scatter gather read&inc +-calls: 1.03e+05 1.03e+05 1.53e+06 4.68e+05 9.08e+05 2194 0 0 +-number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +-bytes total: 7.61e+08 2.39e+08 5.29e+08 1.10e+07 0.00e+00 0.00e+00 ++calls: 5331 5331 1.74e+06 1.03e+06 9.07e+05 2194 0 3263 ++number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 ++bytes total: 9.17e+08 2.28e+08 5.28e+08 5.00e+03 0.00e+00 2.61e+04 + bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +-Max memory consumed for GA by this process: 914400 bytes ++Max memory consumed for GA by this process: 14594400 bytes ++ + MA_summarize_allocated_blocks: starting scan ... + MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks + MA usage statistics: +@@ -2939,20 +2909,13 @@ + heap stack + ---- ----- + current number of blocks 0 0 +- maximum number of blocks 24 48 ++ maximum number of blocks 24 51 + current total bytes 0 0 +- maximum total bytes 3322960 22510568 +- maximum total K-bytes 3323 22511 ++ maximum total bytes 3323664 22510872 ++ maximum total K-bytes 3324 22511 + maximum total M-bytes 4 23 + + +- NWChem Input Module +- ------------------- +- +- +- +- +- + CITATION + -------- + Please cite the following reference when publishing +@@ -2966,20 +2929,25 @@ + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + +- AUTHORS & CONTRIBUTORS +- ---------------------- +- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, +- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, +- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, +- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, +- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, +- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, +- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, +- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, +- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, +- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, +- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, +- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, +- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. ++ AUTHORS ++ ------- ++ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, ++ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, ++ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, ++ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, ++ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, ++ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, ++ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, ++ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, ++ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, ++ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, ++ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, ++ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, ++ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, ++ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, ++ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, ++ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, ++ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, ++ A. T. Wong, Z. Zhang. + +- Total times cpu: 145.8s wall: 146.3s ++ Total times cpu: 98.9s wall: 99.5s +Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw +=================================================================== +--- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27754) ++++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27755) +@@ -33,7 +33,7 @@ + cis + nroots 10 + #print convergence +-maxvecs 20 ++#maxvecs 20 + end + + task tddft energy +@@ -43,7 +43,7 @@ + algorithm 3 + nroots 10 + #print convergence +-maxvecs 20 ++#maxvecs 20 + end + + task tddft energy +@@ -51,7 +51,7 @@ + tddft + nroots 9 + #print convergence +-maxvecs 36 ++#maxvecs 36 + end + + task tddft energy +@@ -60,7 +60,7 @@ + algorithm 3 + nroots 9 + #print convergence +-maxvecs 36 ++#maxvecs 36 + end + + task tddft energy +Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out +=================================================================== +--- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27754) ++++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27755) +@@ -76,7 +76,7 @@ + + + +- Northwest Computational Chemistry Package (NWChem) 6.0 ++ Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + +@@ -84,7 +84,7 @@ + Pacific Northwest National Laboratory + Richland, WA 99352 + +- Copyright (c) 1994-2010 ++ Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + +@@ -109,29 +109,31 @@ + Job information + --------------- + +- hostname = arcen +- program = ../../../bin/LINUX64/nwchem +- date = Thu Jan 27 22:06:54 2011 ++ hostname = moser ++ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem ++ date = Tue Oct 20 13:03:23 2015 + +- compiled = Thu_Jan_27_18:50:29_2011 +- source = /home/d3y133/nwchem-dev/nwchem-r19858M +- nwchem branch = Development +- input = tddft_h2o_uhf_mxvc20.nw +- prefix = tddft_h2o_dat. +- data base = ./tddft_h2o_dat.db +- status = startup +- nproc = 1 +- time left = -1s ++ compiled = Tue_Oct_20_12:33:43_2015 ++ source = /home/edo/nwchem-6.6 ++ nwchem branch = 6.6 ++ nwchem revision = 27746 ++ ga revision = 10594 ++ input = tddft_h2o_uhf_mxvc20.nw ++ prefix = tddft_h2o_dat. ++ data base = ./tddft_h2o_dat.db ++ status = startup ++ nproc = 3 ++ time left = -1s + + + + Memory information + ------------------ + +- heap = 16384001 doubles = 125.0 Mbytes +- stack = 16384001 doubles = 125.0 Mbytes +- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) +- total = 65536002 doubles = 500.0 Mbytes ++ heap = 13107196 doubles = 100.0 Mbytes ++ stack = 13107201 doubles = 100.0 Mbytes ++ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) ++ total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + +@@ -247,9 +249,6 @@ + + + +- library name resolved from: .nwchemrc +- library file name is: </home/d3y133/nwchem-releases/nwchem-dev/QA/../src/basis/libraries/> +- + Basis "ao basis" -> "" (cartesian) + ----- + O (Oxygen) +@@ -307,6 +306,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -423,58 +440,72 @@ + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58808 ++ Max. records in memory = 2 Max. records in file = 5898 + No. of bits per label = 8 No. of bits per value = 64 + + ++File balance: exchanges= 0 moved= 0 time= 0.0 ++ ++ + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 9 Max. recs in file = 31461 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968603 +- Stack Space remaining (MW): 16.38 16383670 ++ Heap Space remaining (MW): 12.86 12863756 ++ Stack Space remaining (MW): 13.11 13106852 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.3831022177 -8.55D+01 1.50D-02 9.41D-02 0.5 ++ d= 0,ls=0.0,diis 1 -76.3831021016 -8.55D+01 1.50D-02 9.41D-02 0.3 + 1.50D-02 9.41D-02 +- d= 0,ls=0.0,diis 2 -76.3778073818 5.29D-03 7.49D-03 1.18D-01 0.9 ++ d= 0,ls=0.0,diis 2 -76.3778069945 5.30D-03 7.49D-03 1.18D-01 0.4 + 7.49D-03 1.18D-01 +- d= 0,ls=0.0,diis 3 -76.4187589929 -4.10D-02 9.56D-04 2.80D-03 1.2 ++ d= 0,ls=0.0,diis 3 -76.4187589585 -4.10D-02 9.56D-04 2.80D-03 0.5 + 9.56D-04 2.80D-03 +- d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 1.6 ++ d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 0.6 + 8.93D-05 2.19D-05 +- d= 0,ls=0.0,diis 5 -76.4197379181 -8.51D-06 4.06D-06 1.92D-08 1.9 +- 4.06D-06 1.92D-08 +- d= 0,ls=0.0,diis 6 -76.4197379267 -8.58D-09 6.85D-07 3.05D-10 2.3 ++ d= 0,ls=0.0,diis 5 -76.4197379183 -8.51D-06 4.06D-06 1.93D-08 0.7 ++ 4.06D-06 1.93D-08 ++ d= 0,ls=0.0,diis 6 -76.4197379269 -8.59D-09 6.85D-07 3.05D-10 0.8 + 6.85D-07 3.05D-10 + + +- Total DFT energy = -76.419737926688 +- One electron energy = -123.023412212932 +- Coulomb energy = 46.835755827544 +- Exchange-Corr. energy = -9.351522923852 ++ Total DFT energy = -76.419737926905 ++ One electron energy = -123.023412158315 ++ Coulomb energy = 46.835755765310 ++ Exchange-Corr. energy = -9.351522916451 + Nuclear repulsion energy = 9.119441382552 + +- Numeric. integr. density = 10.000001105931 ++ Numeric. integr. density = 10.000001106414 + +- Total iterative time = 2.2s ++ Total iterative time = 0.7s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.2D-13, -1.6D-15, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -3.5D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1 +- MO Center= -3.3D-18, 3.9D-29, -8.7D-02, r^2= 5.0D-01 ++ MO Center= 2.4D-10, 2.0D-11, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422149 1 O s +@@ -482,43 +513,43 @@ + 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 +- MO Center= 2.7D-11, -3.2D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= -2.3D-10, -3.4D-21, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513997 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157240 2 H s 22 0.157240 3 H s ++ 3 0.513997 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 +- MO Center= -1.0D-12, -1.3D-12, 1.9D-01, r^2= 7.0D-01 ++ MO Center= 7.3D-11, 2.1D-11, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.552652 1 O pz 6 -0.416361 1 O s +- 9 -0.364042 1 O pz 2 -0.174171 1 O s ++ 5 0.552652 1 O pz 6 0.416361 1 O s ++ 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2 +- MO Center= -6.3D-13, 1.0D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -2.0D-13, -4.2D-11, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 +- MO Center= 3.2D-12, 3.0D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 9.0D-10, 5.0D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261194 1 O s 17 0.969306 2 H s +- 22 0.969306 3 H s 9 0.469997 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261194 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469997 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 +- MO Center= -4.7D-11, 3.4D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -9.4D-10, 4.3D-13, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 3.7D-10, 1.2D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 8.1D-10, 1.7D-12, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -527,108 +558,108 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 +- MO Center= -3.3D-10, -1.3D-12, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -7.8D-10, 4.2D-12, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647808 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566893 3 H s +- 16 0.566893 2 H s 9 -0.558050 1 O pz ++ 5 0.647808 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566893 2 H s ++ 21 0.566893 3 H s 9 -0.558050 1 O pz + 10 0.262150 1 O dxx 6 0.238810 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 +- MO Center= -2.9D-13, -3.0D-11, 1.1D-01, r^2= 1.1D+00 ++ MO Center= 3.1D-12, 3.5D-11, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 +- MO Center= -1.2D-11, 3.1D-11, 2.6D-01, r^2= 1.5D+00 ++ MO Center= 6.6D-12, -2.4D-11, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350168 1 O s 2 -0.816729 1 O s + 9 0.807031 1 O pz 5 -0.529853 1 O pz +- 21 0.502430 3 H s 16 0.502430 2 H s +- 22 -0.381526 3 H s 17 -0.381526 2 H s ++ 16 0.502430 2 H s 21 0.502430 3 H s ++ 17 -0.381526 2 H s 22 -0.381526 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.5D-11, 5.7D-14, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 1.9D-10, 6.3D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152362 2 H s +- 21 -0.152362 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152362 2 H s ++ 21 0.152362 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 2.1D-11, 1.7D-12, -3.7D-01, r^2= 1.4D+00 ++ MO Center= -1.6D-10, -1.3D-11, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527322 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= -5.8D-12, 4.0D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 3.5D-11, -6.8D-12, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -2.4D-14, 1.6D-13, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -3.8D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323895 1 O s +- 10 -0.255740 1 O dxx 25 -0.248205 3 H pz +- 20 -0.248205 2 H pz 13 -0.245550 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323895 1 O s ++ 10 0.255740 1 O dxx 20 0.248205 2 H pz ++ 25 0.248205 3 H pz 13 0.245550 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.4D-13, -2.1D-15, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -3.8D-13, -1.1D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1 +- MO Center= -5.5D-11, -1.6D-12, -8.7D-02, r^2= 5.0D-01 ++ MO Center= 2.4D-10, 1.9D-11, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 2 -0.467607 1 O s 6 -0.422149 1 O s +- 1 0.210485 1 O s 21 -0.151985 3 H s +- 16 -0.151985 2 H s ++ 2 0.467607 1 O s 6 0.422149 1 O s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 +- MO Center= 8.3D-11, -2.6D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= -2.3D-10, -3.6D-21, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513997 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157240 2 H s 22 0.157240 3 H s ++ 3 0.513997 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 +- MO Center= -1.1D-11, -1.1D-23, 1.9D-01, r^2= 7.0D-01 ++ MO Center= 7.3D-11, 2.2D-11, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2 +- MO Center= -9.0D-13, 1.3D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= 2.6D-13, -4.1D-11, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 +- MO Center= -3.1D-12, -1.4D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -8.4D-17, 4.5D-12, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.261194 1 O s 17 -0.969306 2 H s +@@ -636,82 +667,82 @@ + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 +- MO Center= -3.8D-11, 5.1D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= 4.2D-12, 4.7D-13, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 -1.286510 3 H s 17 1.286510 2 H s ++ 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.2D-10, 1.4D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 5.9D-10, 1.8D-12, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 17 0.795376 2 H s 22 -0.795376 3 H s +- 16 -0.770846 2 H s 21 0.770846 3 H s +- 12 0.460025 1 O dxz 3 0.202259 1 O px +- 7 0.166493 1 O px ++ 17 -0.795376 2 H s 22 0.795376 3 H s ++ 16 0.770846 2 H s 21 -0.770846 3 H s ++ 12 -0.460025 1 O dxz 3 -0.202259 1 O px ++ 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 +- MO Center= -3.8D-10, 2.1D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -6.2D-10, 7.9D-12, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647808 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566893 3 H s +- 16 0.566893 2 H s 9 -0.558050 1 O pz ++ 5 0.647808 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566893 2 H s ++ 21 0.566893 3 H s 9 -0.558050 1 O pz + 10 0.262150 1 O dxx 6 0.238810 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 +- MO Center= -1.2D-13, -2.9D-11, 1.1D-01, r^2= 1.1D+00 ++ MO Center= 3.3D-12, 9.5D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 +- MO Center= -1.8D-11, 2.8D-11, 2.6D-01, r^2= 1.5D+00 ++ MO Center= 6.1D-12, -7.8D-12, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350168 1 O s 2 -0.816729 1 O s + 9 0.807031 1 O pz 5 -0.529853 1 O pz +- 21 0.502430 3 H s 16 0.502430 2 H s +- 22 -0.381526 3 H s 17 -0.381526 2 H s ++ 16 0.502430 2 H s 21 0.502430 3 H s ++ 17 -0.381526 2 H s 22 -0.381526 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.6D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= -3.0D-11, -4.0D-22, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 1.795569 1 O px 22 0.963662 3 H s +- 17 -0.963662 2 H s 3 -0.864461 1 O px +- 12 -0.157552 1 O dxz 21 0.152362 3 H s +- 16 -0.152362 2 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152362 2 H s ++ 21 0.152362 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 2.5D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 1.0D-12, -1.2D-11, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -3.527322 1 O s 2 1.425462 1 O s +- 9 0.990461 1 O pz 17 0.770199 2 H s +- 22 0.770199 3 H s 10 0.625764 1 O dxx +- 5 -0.351436 1 O pz 15 0.333460 1 O dzz +- 21 0.326676 3 H s 16 0.326676 2 H s ++ 6 3.527322 1 O s 2 -1.425462 1 O s ++ 9 -0.990461 1 O pz 17 -0.770199 2 H s ++ 22 -0.770199 3 H s 10 -0.625764 1 O dxx ++ 5 0.351436 1 O pz 15 -0.333460 1 O dzz ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= -2.2D-12, -8.8D-14, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 1.8D-11, -1.1D-12, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 1.177966 1 O dxy 24 -0.350698 3 H py +- 19 0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -6.6D-12, -6.8D-17, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -1.2D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323895 1 O s +- 10 0.255740 1 O dxx 25 0.248205 3 H pz +- 20 0.248205 2 H pz 13 0.245550 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 10 0.255740 1 O dxx 20 0.248205 2 H pz ++ 25 0.248205 3 H pz 13 0.245550 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + alpha - beta orbital overlaps +@@ -753,21 +784,21 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 +- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 ++ 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 +- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 ++ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839 + + +- Parallel integral file used 1 records with 0 large values ++ Parallel integral file used 3 records with 0 large values + + NWChem TDDFT Module + ------------------- +@@ -808,7 +839,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 +- Max subspacesize : 200 ++ Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -818,27 +849,27 @@ + + Memory Information + ------------------ +- Available GA space size is 32766750 doubles +- Available MA space size is 32766274 doubles ++ Available GA space size is 78641950 doubles ++ Available MA space size is 26212596 doubles + Length of a trial vector is 100 100 + Algorithm : Incore multiple tensor contraction +- Estimated peak GA usage is 325750 doubles ++ Estimated peak GA usage is 3805750 doubles + Estimated peak MA usage is 51000 doubles + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 2 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 5 6 b2 0.06535 -0.29196 9.72 +- 3 2 4 6 a1 0.06535 -0.37102 11.87 +- 4 1 4 6 a1 0.06535 -0.37102 11.87 +- 5 1 5 7 a2 0.15123 -0.29196 12.06 +- 6 2 5 7 a2 0.15123 -0.29196 12.06 +- 7 1 4 7 b1 0.15123 -0.37102 14.21 +- 8 2 4 7 b1 0.15123 -0.37102 14.21 +- 9 2 3 6 b1 0.06535 -0.51498 15.79 +- 10 1 3 6 b1 0.06535 -0.51498 15.79 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 2 5 6 b2 -0.292 0.065 9.723 ++ 3 1 4 6 a1 -0.371 0.065 11.874 ++ 4 2 4 6 a1 -0.371 0.065 11.874 ++ 5 1 5 7 a2 -0.292 0.151 12.060 ++ 6 2 5 7 a2 -0.292 0.151 12.060 ++ 7 2 4 7 b1 -0.371 0.151 14.211 ++ 8 1 4 7 b1 -0.371 0.151 14.211 ++ 9 1 3 6 b1 -0.515 0.065 15.792 ++ 10 2 3 6 b1 -0.515 0.065 15.792 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -846,186 +877,146 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.15E+00 0.10+100 4.5 +- 2 20 0 0.21E-01 0.18E-01 5.6 +- 3 30 2 0.23E-02 0.43E-03 5.6 +- 4 38 9 0.21E-03 0.24E-05 4.6 +- 5 39 10 0.84E-04 0.31E-07 1.1 ++ 1 10 0 0.15E+00 0.10+100 2.6 ++ 2 20 0 0.21E-01 0.18E-01 3.0 ++ 3 30 2 0.23E-02 0.43E-03 3.2 ++ 4 38 9 0.21E-03 0.24E-05 2.6 ++ 5 39 10 0.84E-04 0.31E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. +- <S2> = 0.0000 ++ Ground state a1 -76.419737926905 a.u. ++ <S2> = -0.0000 + +- ------------------------------------------------------- +- Root 1 b2 0.267147394 a.u. ( 7.2694536 eV) ++ ---------------------------------------------------------------------------- ++ Root 1 b2 0.267147394 a.u. 7.2695 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601 +- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 +- ------------------------------------------------------- +- Root 2 b2 0.295377101 a.u. ( 8.0376233 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601 ++ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 ++ ---------------------------------------------------------------------------- ++ Root 2 b2 0.295377101 a.u. 8.0376 eV + <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.26343 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ -0.07628 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.95105 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 1.63779 YYZ 0.00000 YZZ 0.73752 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01366 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26343 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.07628 ZZ -0.00000 ++ Dipole Oscillator Strength 0.01366 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 +- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676 +- ------------------------------------------------------- +- Root 3 a1 0.344563431 a.u. ( 9.3760520 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 ++ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676 ++ ---------------------------------------------------------------------------- ++ Root 3 a1 0.344563430 a.u. 9.3761 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 +- ------------------------------------------------------- +- Root 4 a2 0.349308066 a.u. ( 9.5051602 eV) ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 ++ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 ++ ---------------------------------------------------------------------------- ++ Root 4 a2 0.349308066 a.u. 9.5052 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 +- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567 +- ------------------------------------------------------- +- Root 5 a2 0.369342125 a.u. ( 10.0503149 eV) ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 ++ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567 ++ ---------------------------------------------------------------------------- ++ Root 5 a2 0.369342125 a.u. 10.0503 eV + <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660 +- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 +- ------------------------------------------------------- +- Root 6 a1 0.390030669 a.u. ( 10.6132790 eV) ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660 ++ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 ++ ---------------------------------------------------------------------------- ++ Root 6 a1 0.390030668 a.u. 10.6133 eV + <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.63051 +- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.93745 YZZ 0.00000 +- Transition Moments ZZZ -3.69655 +- Dipole Oscillator Strength 0.10337 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z 0.63051 ++ Transition Moments XX -0.66916 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.11255 YZ -0.00000 ZZ -0.47961 ++ Dipole Oscillator Strength 0.10337 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 +- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161 +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 +- ------------------------------------------------------- +- Root 7 b1 0.418901621 a.u. ( 11.3988979 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.10161 ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.69801 ++ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161 ++ Occ. 4 beta a1 --- Virt. 6 beta a1 0.69801 ++ ---------------------------------------------------------------------------- ++ Root 7 b1 0.418901621 a.u. 11.3989 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359 +- Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359 +- ------------------------------------------------------- +- Root 8 b1 0.469576737 a.u. ( 12.7778386 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359 ++ ---------------------------------------------------------------------------- ++ Root 8 b1 0.469576737 a.u. 12.7778 eV + <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X -0.49420 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.07646 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.49420 Y 0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ -0.57166 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.07646 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897 +- ------------------------------------------------------- +- Root 9 b1 0.482245463 a.u. ( 13.1225723 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897 ++ ---------------------------------------------------------------------------- ++ Root 9 b1 0.482245463 a.u. 13.1226 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215 +- ------------------------------------------------------- +- Root 10 b1 0.535612370 a.u. ( 14.5747604 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215 ++ ---------------------------------------------------------------------------- ++ Root 10 b1 0.535612370 a.u. 14.5748 eV + <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 7.65907 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.44848 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.44848 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961 +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926688 +- Excitation energy = 0.267147394126 +- Excited state energy = -76.152590532562 ++ Ground state energy = -76.419737926905 ++ Excitation energy = 0.267147393682 ++ Excited state energy = -76.152590533223 + + +- Task times cpu: 23.8s wall: 23.9s ++ Task times cpu: 12.8s wall: 12.9s + + + NWChem Input Module +@@ -1040,6 +1031,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -1138,102 +1147,116 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 23.8 +- Time prior to 1st pass: 23.8 ++ Time after variat. SCF: 12.9 ++ Time prior to 1st pass: 12.9 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58806 ++ Max. records in memory = 2 Max. records in file = 5897 + No. of bits per label = 8 No. of bits per value = 64 + + ++File balance: exchanges= 0 moved= 0 time= 0.0 ++ ++ + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 9 Max. recs in file = 31451 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968603 +- Stack Space remaining (MW): 16.38 16383670 ++ Heap Space remaining (MW): 12.86 12863756 ++ Stack Space remaining (MW): 13.11 13106852 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.32D-08 1.92D-12 24.3 ++ d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 5.32D-08 1.92D-12 13.0 + 5.32D-08 1.92D-12 +- d= 0,ls=0.0,diis 2 -76.4197379268 3.13D-13 3.36D-08 2.85D-12 24.7 +- 3.36D-08 2.85D-12 ++ d= 0,ls=0.0,diis 2 -76.4197379270 2.56D-13 3.37D-08 2.85D-12 13.1 ++ 3.37D-08 2.85D-12 + + +- Total DFT energy = -76.419737926843 +- One electron energy = -123.023468242271 +- Coulomb energy = 46.835818734066 +- Exchange-Corr. energy = -9.351529801189 ++ Total DFT energy = -76.419737927049 ++ One electron energy = -123.023468234481 ++ Coulomb energy = 46.835818725282 ++ Exchange-Corr. energy = -9.351529800402 + Nuclear repulsion energy = 9.119441382552 + +- Numeric. integr. density = 10.000001105935 ++ Numeric. integr. density = 10.000001106399 + +- Total iterative time = 0.8s ++ Total iterative time = 0.3s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.2D-13, 9.5D-17, 1.2D-01, r^2= 1.5D-02 ++ MO Center= 0.0D+00, -1.4D-31, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1 +- MO Center= -5.2D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= 2.2D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 2 -0.467607 1 O s 6 -0.422148 1 O s +- 1 0.210485 1 O s 21 -0.151985 3 H s +- 16 -0.151985 2 H s ++ 2 0.467607 1 O s 6 0.422148 1 O s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 7.8D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157240 2 H s 22 0.157240 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -1.9D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= 1.3D-10, 2.3D-11, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -3.0D-13, 1.1D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -2.5D-12, -4.4D-11, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 +- MO Center= -9.1D-12, 1.3D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 6.7D-10, 4.0D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 1.261195 1 O s 22 -0.969306 3 H s +- 17 -0.969306 2 H s 9 -0.469996 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -3.5D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -6.6D-10, -8.8D-22, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 3.7D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 2.8D-11, -3.8D-22, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -1242,79 +1265,79 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.3D-10, -3.7D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= 4.8D-12, -9.4D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647807 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566894 3 H s +- 16 0.566894 2 H s 9 -0.558049 1 O pz ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 +- MO Center= -4.3D-26, 7.3D-13, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -2.2D-25, 1.9D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -1.4D-11, 3.4D-14, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -5.4D-11, 5.7D-13, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz +- 21 0.502429 3 H s 16 0.502429 2 H s +- 22 -0.381525 3 H s 17 -0.381525 2 H s ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.3D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 1.5D-11, 3.9D-14, -3.7D-01, r^2= 1.4D+00 ++ MO Center= -1.2D-10, -2.3D-12, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= -5.6D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 2.2D-12, -8.2D-12, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 1.177966 1 O dxy 24 -0.350698 3 H py +- 19 0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -7.2D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -4.2D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323896 1 O s +- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz +- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323896 1 O s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.2D-13, 1.7D-16, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -3.0D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1 +- MO Center= 7.8D-18, 1.4D-29, -8.7D-02, r^2= 5.0D-01 ++ MO Center= 2.3D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +@@ -1322,111 +1345,111 @@ + 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 2.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157240 2 H s 22 0.157240 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157240 2 H s 22 -0.157240 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -3.9D-13, -1.0D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= 6.6D-11, -1.4D-21, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -1.8D-13, 4.9D-13, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -2.2D-12, -2.1D-11, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 4 -0.643967 1 O py 8 -0.494567 1 O py ++ 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 +- MO Center= -1.8D-11, -1.5D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 6.8D-10, 2.7D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 1.261195 1 O s 22 -0.969306 3 H s +- 17 -0.969306 2 H s 9 -0.469996 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -4.5D-12, 7.5D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -6.4D-10, -8.9D-22, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 3.5D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 2.7D-10, 1.9D-12, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 17 0.795376 2 H s 22 -0.795376 3 H s +- 16 -0.770846 2 H s 21 0.770846 3 H s +- 12 0.460025 1 O dxz 3 0.202259 1 O px +- 7 0.166493 1 O px ++ 17 -0.795376 2 H s 22 0.795376 3 H s ++ 16 0.770846 2 H s 21 -0.770846 3 H s ++ 12 -0.460025 1 O dxz 3 -0.202259 1 O px ++ 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.4D-10, -1.4D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -2.5D-10, -9.2D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647807 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566894 3 H s +- 16 0.566894 2 H s 9 -0.558049 1 O pz ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 +- MO Center= -5.8D-13, 1.4D-11, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -2.1D-24, 1.7D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -1.2D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -2.5D-11, 5.9D-13, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz +- 21 0.502429 3 H s 16 0.502429 2 H s +- 22 -0.381525 3 H s 17 -0.381525 2 H s ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.5D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 +- MO Center= 1.5D-11, 1.4D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= -1.2D-10, -3.6D-12, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 +- MO Center= -5.0D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= -5.3D-12, -9.4D-12, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -7.0D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -4.8D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323896 1 O s +- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz +- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323896 1 O s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + alpha - beta orbital overlaps +@@ -1468,21 +1491,21 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 +- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 ++ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 +- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 ++ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +- Parallel integral file used 1 records with 0 large values ++ Parallel integral file used 3 records with 0 large values + + NWChem TDDFT Module + ------------------- +@@ -1523,7 +1546,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 +- Max subspacesize : 200 ++ Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -1533,27 +1556,27 @@ + + Memory Information + ------------------ +- Available GA space size is 32766750 doubles +- Available MA space size is 32766274 doubles ++ Available GA space size is 78641950 doubles ++ Available MA space size is 26212596 doubles + Length of a trial vector is 100 100 + Estimated peak GA usage is 206150 doubles + Estimated peak MA usage is 1301000 doubles +- Estimated peak DRA usage is 120000 doubles ++ Estimated peak DRA usage is 3600000 doubles + +- 10 smallest eigenvalue differences ++ 10 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 2 5 6 b2 0.06535 -0.29196 9.72 +- 3 1 4 6 a1 0.06535 -0.37102 11.87 +- 4 2 4 6 a1 0.06535 -0.37102 11.87 +- 5 1 5 7 a2 0.15123 -0.29196 12.06 +- 6 2 5 7 a2 0.15123 -0.29196 12.06 +- 7 1 4 7 b1 0.15123 -0.37102 14.21 +- 8 2 4 7 b1 0.15123 -0.37102 14.21 +- 9 1 3 6 b1 0.06535 -0.51498 15.79 +- 10 2 3 6 b1 0.06535 -0.51498 15.79 ++ 1 2 5 6 b2 -0.292 0.065 9.723 ++ 2 1 5 6 b2 -0.292 0.065 9.723 ++ 3 2 4 6 a1 -0.371 0.065 11.874 ++ 4 1 4 6 a1 -0.371 0.065 11.874 ++ 5 2 5 7 a2 -0.292 0.151 12.060 ++ 6 1 5 7 a2 -0.292 0.151 12.060 ++ 7 1 4 7 b1 -0.371 0.151 14.211 ++ 8 2 4 7 b1 -0.371 0.151 14.211 ++ 9 1 3 6 b1 -0.515 0.065 15.792 ++ 10 2 3 6 b1 -0.515 0.065 15.792 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -1561,186 +1584,146 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 10 0 0.15E+00 0.10+100 4.2 +- 2 20 0 0.21E-01 0.18E-01 5.2 +- 3 30 2 0.23E-02 0.43E-03 5.2 +- 4 38 9 0.21E-03 0.24E-05 4.3 +- 5 39 10 0.84E-04 0.31E-07 1.1 ++ 1 10 0 0.15E+00 0.10+100 3.0 ++ 2 20 0 0.21E-01 0.18E-01 4.1 ++ 3 30 2 0.23E-02 0.43E-03 3.9 ++ 4 38 9 0.21E-03 0.24E-05 3.4 ++ 5 39 10 0.84E-04 0.31E-07 0.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. +- <S2> = 0.0000 ++ Ground state a1 -76.419737927049 a.u. ++ <S2> = -0.0000 + +- ------------------------------------------------------- +- Root 1 b2 0.267147051 a.u. ( 7.2694442 eV) ++ ---------------------------------------------------------------------------- ++ Root 1 b2 0.267147051 a.u. 7.2694 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601 +- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 +- ------------------------------------------------------- +- Root 2 b2 0.295376757 a.u. ( 8.0376139 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601 ++ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 ++ ---------------------------------------------------------------------------- ++ Root 2 b2 0.295376757 a.u. 8.0376 eV + <S2> = 0.0000 +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.26343 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.07628 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.95105 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.63779 YYZ 0.00000 YZZ -0.73752 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01366 ++ Dipole Oscillator Strength 0.01366 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 +- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676 +- ------------------------------------------------------- +- Root 3 a1 0.344563215 a.u. ( 9.3760461 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 ++ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676 ++ ---------------------------------------------------------------------------- ++ Root 3 a1 0.344563215 a.u. 9.3760 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 +- ------------------------------------------------------- +- Root 4 a2 0.349307774 a.u. ( 9.5051522 eV) ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70387 ++ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70387 ++ ---------------------------------------------------------------------------- ++ Root 4 a2 0.349307774 a.u. 9.5052 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 +- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567 +- ------------------------------------------------------- +- Root 5 a2 0.369341849 a.u. ( 10.0503073 eV) ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 ++ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567 ++ ---------------------------------------------------------------------------- ++ Root 5 a2 0.369341849 a.u. 10.0503 eV + <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.24182 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660 +- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 +- ------------------------------------------------------- +- Root 6 a1 0.390030374 a.u. ( 10.6132710 eV) ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660 ++ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 ++ ---------------------------------------------------------------------------- ++ Root 6 a1 0.390030375 a.u. 10.6133 eV + <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.63051 +- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.93744 YZZ 0.00000 +- Transition Moments ZZZ -3.69654 +- Dipole Oscillator Strength 0.10337 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z -0.63051 ++ Transition Moments XX 0.66916 XY -0.00000 XZ -0.00000 ++ Transition Moments YY 0.11255 YZ -0.00000 ZZ 0.47961 ++ Dipole Oscillator Strength 0.10337 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 +- Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161 +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 +- ------------------------------------------------------- +- Root 7 b1 0.418901449 a.u. ( 11.3988933 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 ++ Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161 ++ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 ++ ---------------------------------------------------------------------------- ++ Root 7 b1 0.418901449 a.u. 11.3989 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.17039 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359 +- ------------------------------------------------------- +- Root 8 b1 0.469576539 a.u. ( 12.7778332 eV) +- <S2> = 0.0000 +- ------------------------------------------------------- ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359 ++ ---------------------------------------------------------------------------- ++ Root 8 b1 0.469576539 a.u. 12.7778 eV ++ <S2> = -0.0000 ++ ---------------------------------------------------------------------------- + Transition Moments X 0.49420 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.07646 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -0.57166 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.07646 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897 +- Occ. 3 beta b1 --- Virt. 6 beta a1 0.15206 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897 +- ------------------------------------------------------- +- Root 9 b1 0.482245156 a.u. ( 13.1225640 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897 ++ ---------------------------------------------------------------------------- ++ Root 9 b1 0.482245156 a.u. 13.1226 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215 +- ------------------------------------------------------- +- Root 10 b1 0.535612104 a.u. ( 14.5747531 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68374 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215 ++ ---------------------------------------------------------------------------- ++ Root 10 b1 0.535612104 a.u. 14.5748 eV + <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70321 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.44848 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.44848 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68961 +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.15030 +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961 +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.15030 ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961 ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926843 +- Excitation energy = 0.267147050906 +- Excited state energy = -76.152590875936 ++ Ground state energy = -76.419737927049 ++ Excitation energy = 0.267147050945 ++ Excited state energy = -76.152590876104 + + +- Task times cpu: 21.0s wall: 21.1s ++ Task times cpu: 15.4s wall: 15.5s + + + NWChem Input Module +@@ -1755,6 +1738,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -1853,102 +1854,116 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 44.8 +- Time prior to 1st pass: 44.8 ++ Time after variat. SCF: 28.3 ++ Time prior to 1st pass: 28.3 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58806 ++ Max. records in memory = 2 Max. records in file = 5897 + No. of bits per label = 8 No. of bits per value = 64 + + ++File balance: exchanges= 0 moved= 0 time= 0.0 ++ ++ + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 9 Max. recs in file = 31451 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968603 +- Stack Space remaining (MW): 16.38 16383670 ++ Heap Space remaining (MW): 12.86 12863756 ++ Stack Space remaining (MW): 13.11 13106852 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.80D-09 2.32D-14 45.2 +- 5.80D-09 2.32D-14 +- d= 0,ls=0.0,diis 2 -76.4197379268 -9.95D-14 3.78D-09 3.94D-14 45.5 +- 3.78D-09 3.94D-14 ++ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 5.80D-09 2.31D-14 28.5 ++ 5.80D-09 2.31D-14 ++ d= 0,ls=0.0,diis 2 -76.4197379267 -9.95D-14 3.77D-09 3.93D-14 28.6 ++ 3.77D-09 3.93D-14 + + +- Total DFT energy = -76.419737926843 +- One electron energy = -123.023474438658 +- Coulomb energy = 46.835825769424 +- Exchange-Corr. energy = -9.351530640160 ++ Total DFT energy = -76.419737926671 ++ One electron energy = -123.023474439557 ++ Coulomb energy = 46.835825770572 ++ Exchange-Corr. energy = -9.351530640237 + Nuclear repulsion energy = 9.119441382552 + +- Numeric. integr. density = 10.000001105935 ++ Numeric. integr. density = 10.000001105854 + +- Total iterative time = 0.8s ++ Total iterative time = 0.3s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -1.0D-13, -3.2D-15, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.6D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -1.2D-11, -3.9D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 2 -0.467607 1 O s 6 -0.422148 1 O s +- 1 0.210485 1 O s 21 -0.151985 3 H s +- 16 -0.151985 2 H s ++ 2 0.467607 1 O s 6 0.422148 1 O s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 1.2D-11, -3.2D-24, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157241 2 H s 22 0.157241 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= 8.1D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= 5.2D-12, -1.5D-12, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552652 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -7.4D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= 8.7D-19, 1.8D-12, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= -1.5D-11, 4.4D-14, -6.2D-01, r^2= 2.4D+00 ++ MO Center= 1.6D-16, 2.6D-29, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261195 1 O s 22 0.969306 3 H s +- 17 0.969306 2 H s 9 0.469996 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -1.2D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= -1.8D-12, 8.6D-27, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 3.5D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 4.0D-10, -1.3D-13, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -1957,87 +1972,87 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.1D-10, -3.5D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -3.7D-10, -9.7D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.647807 1 O pz 22 0.601436 3 H s +- 17 0.601436 2 H s 21 -0.566894 3 H s +- 16 -0.566894 2 H s 9 0.558049 1 O pz +- 10 -0.262150 1 O dxx 6 -0.238812 1 O s +- 23 0.164396 3 H px 18 -0.164396 2 H px ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz ++ 10 0.262150 1 O dxx 6 0.238812 1 O s ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -7.3D-13, 9.1D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= 1.4D-12, -5.9D-11, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -1.8D-11, -8.9D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -9.1D-11, 5.9D-11, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz +- 21 0.502429 3 H s 16 0.502429 2 H s +- 22 -0.381525 3 H s 17 -0.381525 2 H s ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= 6.0D-13, 6.3D-24, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 5.8D-11, -8.7D-14, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= 9.4D-12, 4.4D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 3.1D-12, 8.7D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= -9.4D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 2.4D-11, 1.3D-13, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -9.8D-12, -7.8D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -3.4D-12, 2.6D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323896 1 O s +- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz +- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323896 1 O s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.2D-13, 1.3D-16, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -8.4D-14, -9.5D-16, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.6D-11, -8.7D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -1.6D-11, -4.8D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +- 1 -0.210485 1 O s 21 0.151985 3 H s +- 16 0.151985 2 H s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 2.9D-11, -5.7D-14, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513996 1 O px 7 0.247229 1 O px +@@ -2045,20 +2060,20 @@ + 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= 5.9D-18, -2.0D-29, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -1.3D-11, -1.0D-12, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.552652 1 O pz 6 -0.416361 1 O s +- 9 -0.364042 1 O pz 2 -0.174171 1 O s ++ 5 0.552652 1 O pz 6 0.416361 1 O s ++ 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -6.5D-13, 7.8D-13, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -8.0D-13, 8.2D-13, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= -5.7D-17, -1.7D-13, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -1.8D-12, 4.1D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.261195 1 O s 17 -0.969306 2 H s +@@ -2066,82 +2081,82 @@ + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -5.7D-13, 6.8D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= 5.5D-12, -5.9D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 -1.286510 3 H s 17 1.286510 2 H s ++ 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 3.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= -1.1D-12, -1.5D-24, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 17 0.795376 2 H s 22 -0.795376 3 H s +- 16 -0.770846 2 H s 21 0.770846 3 H s +- 12 0.460025 1 O dxz 3 0.202259 1 O px +- 7 0.166493 1 O px ++ 17 -0.795376 2 H s 22 0.795376 3 H s ++ 16 0.770846 2 H s 21 -0.770846 3 H s ++ 12 -0.460025 1 O dxz 3 -0.202259 1 O px ++ 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -2.8D-10, -2.9D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= 1.8D-11, -2.4D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 0.647807 1 O pz 22 -0.601436 3 H s +- 17 -0.601436 2 H s 21 0.566894 3 H s +- 16 0.566894 2 H s 9 -0.558049 1 O pz ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz + 10 0.262150 1 O dxx 6 0.238812 1 O s +- 23 -0.164396 3 H px 18 0.164396 2 H px ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -8.6D-13, 1.0D-11, 1.1D-01, r^2= 1.1D+00 ++ MO Center= 1.3D-12, -4.5D-11, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 8 1.037304 1 O py 4 -0.959670 1 O py ++ 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -1.5D-11, -9.7D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -8.3D-11, 4.4D-11, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.350166 1 O s 2 -0.816728 1 O s + 9 0.807033 1 O pz 5 -0.529854 1 O pz +- 21 0.502429 3 H s 16 0.502429 2 H s +- 22 -0.381525 3 H s 17 -0.381525 2 H s ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s + 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -7.3D-13, 5.0D-24, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 6.7D-11, 5.0D-22, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= 9.4D-12, 4.2D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= 3.8D-13, 1.0D-12, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= -1.1D-11, -1.7D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 2.5D-11, 9.8D-14, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -1.0D-11, -7.7D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= 3.4D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323896 1 O s +- 10 0.255739 1 O dxx 25 0.248206 3 H pz +- 20 0.248206 2 H pz 13 0.245549 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + alpha - beta orbital overlaps +@@ -2165,7 +2180,7 @@ + -------------------------- + Expectation value of S2: + -------------------------- +- <S2> = 0.0000 (Exact = 0.0000) ++ <S2> = -0.0000 (Exact = 0.0000) + + + center of mass +@@ -2183,21 +2198,21 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 +- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 ++ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +- Parallel integral file used 1 records with 0 large values ++ Parallel integral file used 3 records with 0 large values + + NWChem TDDFT Module + ------------------- +@@ -2238,7 +2253,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 9 +- Max subspacesize : 200 ++ Max subspacesize : 5800 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -2248,26 +2263,26 @@ + + Memory Information + ------------------ +- Available GA space size is 32766750 doubles +- Available MA space size is 32766274 doubles ++ Available GA space size is 78641950 doubles ++ Available MA space size is 26212596 doubles + Length of a trial vector is 100 100 + Algorithm : Incore multiple tensor contraction +- Estimated peak GA usage is 348600 doubles ++ Estimated peak GA usage is 4828600 doubles + Estimated peak MA usage is 57600 doubles + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 1 5 6 b2 0.06535 -0.29196 9.72 +- 2 2 5 6 b2 0.06535 -0.29196 9.72 +- 3 2 4 6 a1 0.06535 -0.37102 11.87 +- 4 1 4 6 a1 0.06535 -0.37102 11.87 +- 5 1 5 7 a2 0.15123 -0.29196 12.06 +- 6 2 5 7 a2 0.15123 -0.29196 12.06 +- 7 2 4 7 b1 0.15123 -0.37102 14.21 +- 8 1 4 7 b1 0.15123 -0.37102 14.21 +- 9 2 3 6 b1 0.06535 -0.51498 15.79 ++ 1 2 5 6 b2 -0.292 0.065 9.723 ++ 2 1 5 6 b2 -0.292 0.065 9.723 ++ 3 2 4 6 a1 -0.371 0.065 11.874 ++ 4 1 4 6 a1 -0.371 0.065 11.874 ++ 5 2 5 7 a2 -0.292 0.151 12.060 ++ 6 1 5 7 a2 -0.292 0.151 12.060 ++ 7 2 4 7 b1 -0.371 0.151 14.211 ++ 8 1 4 7 b1 -0.371 0.151 14.211 ++ 9 2 3 6 b1 -0.515 0.065 15.792 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2275,172 +2290,136 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.29E+00 0.10+100 3.9 +- 2 27 0 0.74E-01 0.30E-01 8.9 +- 3 45 0 0.11E-01 0.29E-02 8.9 +- 4 63 2 0.17E-02 0.44E-04 9.0 +- 5 77 6 0.22E-03 0.75E-06 7.1 +- 6 82 9 0.79E-04 0.53E-08 3.0 ++ 1 9 0 0.29E+00 0.10+100 3.2 ++ 2 27 0 0.74E-01 0.30E-01 7.2 ++ 3 45 0 0.11E-01 0.29E-02 7.5 ++ 4 63 2 0.17E-02 0.44E-04 7.6 ++ 5 77 6 0.22E-03 0.75E-06 5.1 ++ 6 82 9 0.79E-04 0.53E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. +- <S2> = 0.0000 ++ Ground state a1 -76.419737926671 a.u. ++ <S2> = -0.0000 + +- ------------------------------------------------------- +- Root 1 b2 0.265905123 a.u. ( 7.2356496 eV) ++ ---------------------------------------------------------------------------- ++ Root 1 b2 0.265905123 a.u. 7.2356 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X +- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X +- ------------------------------------------------------- +- Root 2 b2 0.294221003 a.u. ( 8.0061643 eV) +- <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y -0.26890 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01418 ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X ++ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X ++ ---------------------------------------------------------------------------- ++ Root 2 b2 0.294221003 a.u. 8.0062 eV ++ <S2> = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26890 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000 ++ Dipole Oscillator Strength 0.01418 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X +- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X +- ------------------------------------------------------- +- Root 3 a1 0.342027718 a.u. ( 9.3070517 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X ++ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X ++ ---------------------------------------------------------------------------- ++ Root 3 a1 0.342027718 a.u. 9.3071 eV + <S2> = 2.0000 +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X +- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70377 X +- ------------------------------------------------------- +- Root 4 a2 0.348121084 a.u. ( 9.4728607 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X ++ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X ++ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X ++ ---------------------------------------------------------------------------- ++ Root 4 a2 0.348121084 a.u. 9.4729 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X +- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X +- ------------------------------------------------------- +- Root 5 a2 0.369097183 a.u. ( 10.0436497 eV) ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X ++ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X ++ ---------------------------------------------------------------------------- ++ Root 5 a2 0.369097183 a.u. 10.0436 eV + <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X +- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X +- ------------------------------------------------------- +- Root 6 a1 0.387064423 a.u. ( 10.5325633 eV) +- <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.60463 +- Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000 +- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000 +- Transition Moments ZZZ 3.60522 +- Dipole Oscillator Strength 0.09433 ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70666 X ++ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X ++ ---------------------------------------------------------------------------- ++ Root 6 a1 0.387064423 a.u. 10.5326 eV ++ <S2> = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z -0.60463 ++ Transition Moments XX 0.62351 XY 0.00000 XZ -0.00000 ++ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 ++ Dipole Oscillator Strength 0.09433 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X +- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X +- ------------------------------------------------------- +- Root 7 b1 0.415497571 a.u. ( 11.3062690 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.08397 X ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X ++ Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X ++ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X ++ ---------------------------------------------------------------------------- ++ Root 7 b1 0.415497571 a.u. 11.3063 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.18810 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X +- ------------------------------------------------------- +- Root 8 b1 0.466992134 a.u. ( 12.7075079 eV) +- <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.06973 ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X ++ ---------------------------------------------------------------------------- ++ Root 8 b1 0.466992134 a.u. 12.7075 eV ++ <S2> = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.47326 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.06973 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.69308 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X +- ------------------------------------------------------- +- Root 9 b1 0.480288084 a.u. ( 13.0693093 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X ++ ---------------------------------------------------------------------------- ++ Root 9 b1 0.480288084 a.u. 13.0693 eV + <S2> = 2.0000 +- ------------------------------------------------------- ++ ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.67952 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926843 +- Excitation energy = 0.265905122888 +- Excited state energy = -76.153832803955 ++ Ground state energy = -76.419737926671 ++ Excitation energy = 0.265905122904 ++ Excited state energy = -76.153832803767 + + +- Task times cpu: 41.6s wall: 41.7s ++ Task times cpu: 32.7s wall: 32.8s + + + NWChem Input Module +@@ -2455,6 +2434,24 @@ + TDDFT H2O B3LYP/6-31G** QA TEST + + ++ ++ ++ Summary of "ao basis" -> "ao basis" (cartesian) ++ ------------------------------------------------------------------------------ ++ Tag Description Shells Functions and Types ++ ---------------- ------------------------------ ------ --------------------- ++ O 6-31G** 6 15 3s2p1d ++ H 6-31G** 3 5 2s1p ++ ++ ++ Symmetry analysis of basis ++ -------------------------- ++ ++ a1 12 ++ a2 2 ++ b1 7 ++ b2 4 ++ + Caching 1-el integrals + + General Information +@@ -2553,212 +2550,226 @@ + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + +- Time after variat. SCF: 86.4 +- Time prior to 1st pass: 86.4 ++ Time after variat. SCF: 61.0 ++ Time prior to 1st pass: 61.0 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tddft_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 +- Max. records in memory = 2 Max. records in file = 58806 ++ Max. records in memory = 2 Max. records in file = 5897 + No. of bits per label = 8 No. of bits per value = 64 + + ++File balance: exchanges= 0 moved= 0 time= 0.0 ++ ++ + Grid_pts file = ./tddft_h2o_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 +- Max. records in memory = 23 Max. recs in file = 313621 ++ Max. records in memory = 9 Max. recs in file = 31451 + + + Memory utilization after 1st SCF pass: +- Heap Space remaining (MW): 15.97 15968603 +- Stack Space remaining (MW): 16.38 16383670 ++ Heap Space remaining (MW): 12.86 12863756 ++ Stack Space remaining (MW): 13.11 13106852 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ +- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 4.11D-10 1.08D-16 86.9 +- 4.11D-10 1.08D-16 +- d= 0,ls=0.0,diis 2 -76.4197379268 -8.53D-13 2.55D-10 1.65D-16 87.2 +- 2.55D-10 1.65D-16 ++ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 4.09D-10 1.06D-16 61.2 ++ 4.09D-10 1.06D-16 ++ d= 0,ls=0.0,diis 2 -76.4197379267 4.41D-13 2.53D-10 1.63D-16 61.3 ++ 2.53D-10 1.63D-16 + + +- Total DFT energy = -76.419737926844 +- One electron energy = -123.023475211477 +- Coulomb energy = 46.835826647225 +- Exchange-Corr. energy = -9.351530745144 ++ Total DFT energy = -76.419737926671 ++ One electron energy = -123.023475211887 ++ Coulomb energy = 46.835826647818 ++ Exchange-Corr. energy = -9.351530745154 + Nuclear repulsion energy = 9.119441382552 + +- Numeric. integr. density = 10.000001105935 ++ Numeric. integr. density = 10.000001105854 + +- Total iterative time = 0.8s ++ Total iterative time = 0.3s + + + ++ Occupations of the irreducible representations ++ ---------------------------------------------- ++ ++ irrep alpha beta ++ -------- -------- -------- ++ a1 3.0 3.0 ++ a2 0.0 0.0 ++ b1 1.0 1.0 ++ b2 1.0 1.0 ++ ++ + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, -7.9D-17, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -7.7D-14, 1.9D-16, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.2D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= 1.7D-18, -9.9D-30, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +- 1 -0.210485 1 O s 21 0.151985 3 H s +- 16 0.151985 2 H s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 7.4D-12, 4.5D-14, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157241 2 H s 22 0.157241 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= -1.2D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -1.9D-12, 8.8D-14, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552653 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -4.3D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= 1.9D-14, -1.3D-13, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= 1.3D-11, 5.9D-14, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -4.1D-12, 3.3D-14, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.261195 1 O s 17 0.969306 2 H s +- 22 0.969306 3 H s 9 0.469996 1 O pz +- 5 0.275960 1 O pz ++ 6 1.261195 1 O s 17 -0.969306 2 H s ++ 22 -0.969306 3 H s 9 -0.469996 1 O pz ++ 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -6.0D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 ++ MO Center= 2.8D-12, -2.1D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 -1.286510 3 H s 17 1.286510 2 H s ++ 17 1.286510 2 H s 22 -1.286510 3 H s + 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.4D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= -2.2D-12, -3.7D-25, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 17 0.795376 2 H s 22 -0.795376 3 H s +- 16 -0.770846 2 H s 21 0.770846 3 H s +- 12 0.460025 1 O dxz 3 0.202259 1 O px +- 7 0.166493 1 O px ++ 17 -0.795376 2 H s 22 0.795376 3 H s ++ 16 0.770846 2 H s 21 -0.770846 3 H s ++ 12 -0.460025 1 O dxz 3 -0.202259 1 O px ++ 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.9D-10, -2.3D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= 1.2D-11, 1.8D-13, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.647807 1 O pz 22 0.601436 3 H s +- 17 0.601436 2 H s 21 -0.566894 3 H s +- 16 -0.566894 2 H s 9 0.558049 1 O pz +- 10 -0.262150 1 O dxx 6 -0.238812 1 O s +- 23 0.164396 3 H px 18 -0.164396 2 H px ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz ++ 10 0.262150 1 O dxx 6 0.238812 1 O s ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -1.7D-13, 7.8D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -9.1D-14, -1.3D-12, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 8 1.037304 1 O py 4 -0.959670 1 O py ++ 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -2.1D-11, -7.5D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -6.2D-11, 1.1D-12, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.350166 1 O s 2 0.816728 1 O s +- 9 -0.807033 1 O pz 5 0.529854 1 O pz +- 21 -0.502429 3 H s 16 -0.502429 2 H s +- 22 0.381525 3 H s 17 0.381525 2 H s +- 13 0.323630 1 O dyy 15 0.272322 1 O dzz ++ 6 1.350166 1 O s 2 -0.816728 1 O s ++ 9 0.807033 1 O pz 5 -0.529854 1 O pz ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s ++ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 5.1D-11, -1.6D-23, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= 2.1D-11, 4.7D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= -1.7D-12, -1.9D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.527323 1 O s 2 -1.425462 1 O s + 9 -0.990461 1 O pz 17 -0.770199 2 H s + 22 -0.770199 3 H s 10 -0.625764 1 O dxx + 5 0.351436 1 O pz 15 -0.333460 1 O dzz +- 21 -0.326676 3 H s 16 -0.326676 2 H s ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= 5.3D-13, -1.6D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= -6.1D-13, 3.3D-14, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 11 -1.177966 1 O dxy 24 0.350698 3 H py +- 19 -0.350698 2 H py ++ 11 1.177966 1 O dxy 19 0.350698 2 H py ++ 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -6.1D-12, -9.3D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -7.0D-14, -2.3D-14, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -0.901910 1 O s 15 0.788597 1 O dzz +- 9 0.519667 1 O pz 2 0.323896 1 O s +- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz +- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy +- 21 0.237555 3 H s 16 0.237555 2 H s ++ 6 0.901910 1 O s 15 -0.788597 1 O dzz ++ 9 -0.519667 1 O pz 2 -0.323896 1 O s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 +- MO Center= -2.3D-13, -4.5D-17, 1.2D-01, r^2= 1.5D-02 ++ MO Center= -7.5D-14, 2.6D-16, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 1 -0.992881 1 O s ++ 1 0.992881 1 O s + + Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 +- MO Center= -5.3D-11, -8.4D-13, -8.7D-02, r^2= 5.0D-01 ++ MO Center= -1.5D-11, 3.0D-13, -8.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467607 1 O s 6 0.422148 1 O s +- 1 -0.210485 1 O s 21 0.151985 3 H s +- 16 0.151985 2 H s ++ 1 -0.210485 1 O s 16 0.151985 2 H s ++ 21 0.151985 3 H s + + Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 +- MO Center= 5.0D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 ++ MO Center= 1.4D-11, -3.6D-24, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 3 -0.513996 1 O px 7 -0.247229 1 O px +- 16 -0.244124 2 H s 21 0.244124 3 H s +- 17 -0.157241 2 H s 22 0.157241 3 H s ++ 3 0.513996 1 O px 7 0.247229 1 O px ++ 16 0.244124 2 H s 21 -0.244124 3 H s ++ 17 0.157241 2 H s 22 -0.157241 3 H s + + Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 +- MO Center= 8.2D-12, -2.8D-13, 1.9D-01, r^2= 7.0D-01 ++ MO Center= -7.3D-18, -1.2D-30, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552653 1 O pz 6 0.416361 1 O s + 9 0.364042 1 O pz 2 0.174171 1 O s + + Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 +- MO Center= -4.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 ++ MO Center= -9.6D-14, -3.3D-13, 9.4D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643967 1 O py 8 0.494567 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 +- MO Center= 3.0D-11, 9.2D-14, -6.2D-01, r^2= 2.4D+00 ++ MO Center= -5.1D-17, 1.1D-13, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.261195 1 O s 17 -0.969306 2 H s +@@ -2766,14 +2777,14 @@ + 5 -0.275960 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 +- MO Center= -5.6D-11, 2.6D-23, -5.7D-01, r^2= 2.5D+00 ++ MO Center= 2.3D-12, -2.3D-14, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 22 1.286510 3 H s 17 -1.286510 2 H s +- 7 0.758485 1 O px 3 0.410623 1 O px ++ 17 1.286510 2 H s 22 -1.286510 3 H s ++ 7 -0.758485 1 O px 3 -0.410623 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 +- MO Center= 4.1D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 ++ MO Center= 4.2D-13, -6.9D-25, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.795376 2 H s 22 0.795376 3 H s +@@ -2782,66 +2793,66 @@ + 7 -0.166493 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 +- MO Center= -3.7D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00 ++ MO Center= -2.6D-12, -2.2D-14, -1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 5 -0.647807 1 O pz 22 0.601436 3 H s +- 17 0.601436 2 H s 21 -0.566894 3 H s +- 16 -0.566894 2 H s 9 0.558049 1 O pz +- 10 -0.262150 1 O dxx 6 -0.238812 1 O s +- 23 0.164396 3 H px 18 -0.164396 2 H px ++ 5 0.647807 1 O pz 17 -0.601436 2 H s ++ 22 -0.601436 3 H s 16 0.566894 2 H s ++ 21 0.566894 3 H s 9 -0.558049 1 O pz ++ 10 0.262150 1 O dxx 6 0.238812 1 O s ++ 18 0.164396 2 H px 23 -0.164396 3 H px + + Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 +- MO Center= -2.1D-13, 7.4D-12, 1.1D-01, r^2= 1.1D+00 ++ MO Center= -6.5D-14, -6.1D-13, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037304 1 O py 4 0.959670 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 +- MO Center= -1.7D-11, -7.0D-12, 2.6D-01, r^2= 1.5D+00 ++ MO Center= -6.3D-11, 8.3D-13, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -1.350166 1 O s 2 0.816728 1 O s +- 9 -0.807033 1 O pz 5 0.529854 1 O pz +- 21 -0.502429 3 H s 16 -0.502429 2 H s +- 22 0.381525 3 H s 17 0.381525 2 H s +- 13 0.323630 1 O dyy 15 0.272322 1 O dzz ++ 6 1.350166 1 O s 2 -0.816728 1 O s ++ 9 0.807033 1 O pz 5 -0.529854 1 O pz ++ 16 0.502429 2 H s 21 0.502429 3 H s ++ 17 -0.381525 2 H s 22 -0.381525 3 H s ++ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 +- MO Center= -1.4D-11, 1.1D-13, 1.2D-01, r^2= 1.6D+00 ++ MO Center= 6.6D-11, 2.5D-24, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 7 -1.795569 1 O px 22 -0.963662 3 H s +- 17 0.963662 2 H s 3 0.864461 1 O px +- 12 0.157552 1 O dxz 16 0.152363 2 H s +- 21 -0.152363 3 H s ++ 7 1.795569 1 O px 17 -0.963662 2 H s ++ 22 0.963662 3 H s 3 -0.864461 1 O px ++ 12 -0.157552 1 O dxz 16 -0.152363 2 H s ++ 21 0.152363 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 +- MO Center= 1.9D-11, 2.5D-13, -3.7D-01, r^2= 1.4D+00 ++ MO Center= -4.7D-13, -2.6D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- +- 6 -3.527323 1 O s 2 1.425462 1 O s +- 9 0.990461 1 O pz 17 0.770199 2 H s +- 22 0.770199 3 H s 10 0.625764 1 O dxx +- 5 -0.351436 1 O pz 15 0.333460 1 O dzz +- 21 0.326676 3 H s 16 0.326676 2 H s ++ 6 3.527323 1 O s 2 -1.425462 1 O s ++ 9 -0.990461 1 O pz 17 -0.770199 2 H s ++ 22 -0.770199 3 H s 10 -0.625764 1 O dxx ++ 5 0.351436 1 O pz 15 -0.333460 1 O dzz ++ 16 -0.326676 2 H s 21 -0.326676 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 +- MO Center= 5.9D-13, -1.3D-13, -1.3D-01, r^2= 7.7D-01 ++ MO Center= 6.5D-14, 8.1D-14, -1.3D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177966 1 O dxy 19 0.350698 2 H py + 24 -0.350698 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 +- MO Center= -1.4D-12, 5.2D-14, 2.5D-02, r^2= 8.4D-01 ++ MO Center= -6.3D-13, 8.5D-15, 2.5D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901910 1 O s 15 -0.788597 1 O dzz + 9 -0.519667 1 O pz 2 -0.323896 1 O s +- 10 0.255739 1 O dxx 25 0.248206 3 H pz +- 20 0.248206 2 H pz 13 0.245549 1 O dyy +- 21 -0.237555 3 H s 16 -0.237555 2 H s ++ 10 0.255739 1 O dxx 20 0.248206 2 H pz ++ 25 0.248206 3 H pz 13 0.245549 1 O dyy ++ 16 -0.237555 2 H s 21 -0.237555 3 H s + + + alpha - beta orbital overlaps +@@ -2883,21 +2894,21 @@ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- +- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 ++ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + +- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 ++ 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 + + 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 +- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 +- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 ++ 2 1 1 0 0.000000 -0.000000 0.000000 0.000000 ++ 2 1 0 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 +- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 ++ 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 + + +- Parallel integral file used 1 records with 0 large values ++ Parallel integral file used 3 records with 0 large values + + NWChem TDDFT Module + ------------------- +@@ -2938,7 +2949,7 @@ + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 9 +- Max subspacesize : 200 ++ Max subspacesize : 5800 + Max iterations : 100 + Target root : 1 + Target symmetry : none +@@ -2948,26 +2959,26 @@ + + Memory Information + ------------------ +- Available GA space size is 32766750 doubles +- Available MA space size is 32766274 doubles ++ Available GA space size is 78641950 doubles ++ Available MA space size is 26212596 doubles + Length of a trial vector is 100 100 + Estimated peak GA usage is 189000 doubles + Estimated peak MA usage is 1307600 doubles +- Estimated peak DRA usage is 160000 doubles ++ Estimated peak DRA usage is 4640000 doubles + +- 9 smallest eigenvalue differences ++ 9 smallest eigenvalue differences (eV) + -------------------------------------------------------- +- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) ++ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) + -------------------------------------------------------- +- 1 2 5 6 b2 0.06535 -0.29196 9.72 +- 2 1 5 6 b2 0.06535 -0.29196 9.72 +- 3 2 4 6 a1 0.06535 -0.37102 11.87 +- 4 1 4 6 a1 0.06535 -0.37102 11.87 +- 5 2 5 7 a2 0.15123 -0.29196 12.06 +- 6 1 5 7 a2 0.15123 -0.29196 12.06 +- 7 2 4 7 b1 0.15123 -0.37102 14.21 +- 8 1 4 7 b1 0.15123 -0.37102 14.21 +- 9 2 3 6 b1 0.06535 -0.51498 15.79 ++ 1 1 5 6 b2 -0.292 0.065 9.723 ++ 2 2 5 6 b2 -0.292 0.065 9.723 ++ 3 1 4 6 a1 -0.371 0.065 11.874 ++ 4 2 4 6 a1 -0.371 0.065 11.874 ++ 5 1 5 7 a2 -0.292 0.151 12.060 ++ 6 2 5 7 a2 -0.292 0.151 12.060 ++ 7 1 4 7 b1 -0.371 0.151 14.211 ++ 8 2 4 7 b1 -0.371 0.151 14.211 ++ 9 2 3 6 b1 -0.515 0.065 15.792 + -------------------------------------------------------- + + Entering Davidson iterations +@@ -2975,172 +2986,142 @@ + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- +- 1 9 0 0.29E+00 0.10+100 3.9 +- 2 27 0 0.74E-01 0.30E-01 8.9 +- 3 45 0 0.11E-01 0.29E-02 9.0 +- 4 63 2 0.17E-02 0.44E-04 9.0 +- 5 77 6 0.22E-03 0.75E-06 7.2 +- 6 82 9 0.79E-04 0.53E-08 3.0 ++ 1 9 0 0.29E+00 0.10+100 3.5 ++ 2 27 0 0.74E-01 0.30E-01 6.8 ++ 3 45 0 0.11E-01 0.29E-02 7.6 ++ 4 63 2 0.17E-02 0.44E-04 8.7 ++ 5 77 6 0.22E-03 0.75E-06 7.1 ++ 6 82 9 0.79E-04 0.53E-08 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + +- Ground state a1 -76.419737927 a.u. +- <S2> = 0.0000 ++ Ground state a1 -76.419737926671 a.u. ++ <S2> = -0.0000 + +- ------------------------------------------------------- +- Root 1 b2 0.265905121 a.u. ( 7.2356496 eV) ++ ---------------------------------------------------------------------------- ++ Root 1 b2 0.265905121 a.u. 7.2356 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X +- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X +- ------------------------------------------------------- +- Root 2 b2 0.294221001 a.u. ( 8.0061642 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X ++ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X ++ ---------------------------------------------------------------------------- ++ Root 2 b2 0.294221001 a.u. 8.0062 eV + <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y -0.26890 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.01418 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.26890 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000 ++ Dipole Oscillator Strength 0.01418 + +- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X +- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X +- ------------------------------------------------------- +- Root 3 a1 0.342027717 a.u. ( 9.3070517 eV) ++ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X ++ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X ++ ---------------------------------------------------------------------------- ++ Root 3 a1 0.342027717 a.u. 9.3071 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.05593 X +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X +- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X +- Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X +- ------------------------------------------------------- +- Root 4 a2 0.348121082 a.u. ( 9.4728607 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X ++ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X ++ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X ++ ---------------------------------------------------------------------------- ++ Root 4 a2 0.348121082 a.u. 9.4729 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X +- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X +- ------------------------------------------------------- +- Root 5 a2 0.369097182 a.u. ( 10.0436496 eV) +- <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.34740 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X ++ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X ++ ---------------------------------------------------------------------------- ++ Root 5 a2 0.369097182 a.u. 10.0436 eV ++ <S2> = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 ++ Transition Moments XX -0.00000 XY -0.24936 XZ -0.00000 ++ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X +- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X +- ------------------------------------------------------- +- Root 6 a1 0.387064421 a.u. ( 10.5325633 eV) +- <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z -0.60463 +- Transition Moments XX 0.62351 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000 +- Transition Moments ZZZ -3.60522 +- Dipole Oscillator Strength 0.09433 ++ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X ++ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70666 X ++ ---------------------------------------------------------------------------- ++ Root 6 a1 0.387064421 a.u. 10.5326 eV ++ <S2> = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.60463 ++ Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.09429 YZ -0.00000 ZZ -0.45941 ++ Dipole Oscillator Strength 0.09433 + +- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X +- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X +- Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X +- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X +- ------------------------------------------------------- +- Root 7 b1 0.415497570 a.u. ( 11.3062690 eV) ++ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X ++ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X ++ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X ++ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70174 X ++ ---------------------------------------------------------------------------- ++ Root 7 b1 0.415497570 a.u. 11.3063 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.67963 X +- ------------------------------------------------------- +- Root 8 b1 0.466992133 a.u. ( 12.7075079 eV) +- <S2> = 0.0000 +- ------------------------------------------------------- +- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527 +- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.06973 ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X ++ ---------------------------------------------------------------------------- ++ Root 8 b1 0.466992133 a.u. 12.7075 eV ++ <S2> = -0.0000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X -0.47326 Y -0.00000 Z 0.00000 ++ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527 ++ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 ++ Dipole Oscillator Strength 0.06973 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.13669 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X +- ------------------------------------------------------- +- Root 9 b1 0.480288082 a.u. ( 13.0693093 eV) ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X ++ ---------------------------------------------------------------------------- ++ Root 9 b1 0.480288083 a.u. 13.0693 eV + <S2> = 2.0000 +- ------------------------------------------------------- +- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 +- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 ++ ---------------------------------------------------------------------------- ++ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 ++ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 +- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 +- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 +- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 +- Transition Moments ZZZ 0.00000 +- Dipole Oscillator Strength 0.00000 ++ Dipole Oscillator Strength 0.00000 + +- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X +- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X +- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X +- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.18911 X ++ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X ++ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X ++ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X ++ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X + + Target root = 1 + Target symmetry = none +- Ground state energy = -76.419737926844 +- Excitation energy = 0.265905120853 +- Excited state energy = -76.153832805991 ++ Ground state energy = -76.419737926671 ++ Excitation energy = 0.265905120881 ++ Excited state energy = -76.153832805789 + + +- Task times cpu: 41.8s wall: 42.3s ++ Task times cpu: 37.6s wall: 37.8s ++ ++ ++ NWChem Input Module ++ ------------------- ++ ++ + Summary of allocated global arrays + ----------------------------------- + No active global arrays +@@ -3151,11 +3132,12 @@ + ------------------------------ + + create destroy get put acc scatter gather read&inc +-calls: 9.95e+04 9.95e+04 1.31e+06 5.62e+05 7.23e+05 2264 0 0 +-number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +-bytes total: 1.18e+09 3.11e+08 8.59e+08 1.13e+07 0.00e+00 0.00e+00 +-bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +-Max memory consumed for GA by this process: 2848800 bytes ++calls: 5905 5905 6.68e+05 4.70e+05 2.75e+05 2264 0 1618 ++number of processes/call 1.21e+00 1.59e+00 1.49e+00 0.00e+00 0.00e+00 ++bytes total: 4.91e+08 1.20e+08 3.12e+08 1.80e+03 0.00e+00 1.29e+04 ++bytes remote: 1.37e+07 3.31e+07 7.18e+07 0.00e+00 0.00e+00 0.00e+00 ++Max memory consumed for GA by this process: 10689000 bytes ++ + MA_summarize_allocated_blocks: starting scan ... + MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks + MA usage statistics: +@@ -3164,20 +3146,13 @@ + heap stack + ---- ----- + current number of blocks 0 0 +- maximum number of blocks 24 49 ++ maximum number of blocks 24 51 + current total bytes 0 0 +- maximum total bytes 3323184 22511240 +- maximum total K-bytes 3324 22512 +- maximum total M-bytes 4 23 ++ maximum total bytes 1947536 22511464 ++ maximum total K-bytes 1948 22512 ++ maximum total M-bytes 2 23 + + +- NWChem Input Module +- ------------------- +- +- +- +- +- + CITATION + -------- + Please cite the following reference when publishing +@@ -3191,20 +3166,25 @@ + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + +- AUTHORS & CONTRIBUTORS +- ---------------------- +- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, +- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, +- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, +- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, +- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, +- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, +- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, +- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, +- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, +- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, +- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, +- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, +- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. ++ AUTHORS ++ ------- ++ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, ++ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, ++ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, ++ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, ++ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, ++ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, ++ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, ++ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, ++ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, ++ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, ++ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, ++ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, ++ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, ++ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, ++ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, ++ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, ++ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, ++ A. T. Wong, Z. Zhang. + +- Total times cpu: 128.2s wall: 129.0s ++ Total times cpu: 98.5s wall: 99.0s diff --git a/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch b/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch new file mode 100755 index 0000000000..d32442df27 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch @@ -0,0 +1,14 @@ +Index: src/config/makefile.h +=================================================================== +--- src/config/makefile.h (revision 27828) ++++ src/config/makefile.h (revision 27829) +@@ -99,7 +99,8 @@ + ifdef OLD_GA + LIBPATH = -L$(SRCDIR)/tools/lib/$(TARGET) + else +- LIBPATH = -L$(SRCDIR)/tools/install/lib ++ TOOLSLIB = $(shell grep libdir\ = $(NWCHEM_TOP)/src/tools/build/Makefile |grep -v pkgl|cut -b 25-) ++ LIBPATH = -L$(SRCDIR)/tools/install/$(TOOLSLIB) + endif + + # diff --git a/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch b/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch new file mode 100755 index 0000000000..f0710af45f --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch @@ -0,0 +1,551 @@ +Index: src/NWints/texas/assemblx.f +=================================================================== +--- src/NWints/texas/assemblx.f (revision 28366) ++++ src/NWints/texas/assemblx.f (working copy) +@@ -133,7 +133,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -258,7 +260,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension aax(nbls1),bbx(nbls1),ccx(nbls1) +@@ -346,7 +350,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension aax(nbls1),bbx(nbls1),ccx(nbls1) +@@ -428,7 +434,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -626,7 +634,9 @@ + character*11 scftype + character*8 where + common /runtype/ scftype,where +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase + common/obarai/ +@@ -913,7 +923,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + C + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -972,7 +984,9 @@ + implicit real*8 (a-h,o-z) + logical firstc + c +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -1045,7 +1059,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -1131,7 +1147,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -1217,7 +1235,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + C + dimension indx(*) + dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6) +@@ -1385,7 +1405,9 @@ + character*11 scftype + character*8 where + common /runtype/ scftype,where +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase + common/obarai/ +@@ -1659,7 +1681,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension bfij1(nbls,lt3,lt4) +@@ -1707,7 +1731,9 @@ + * bfij3,lt3,lt4, factij, indx, ij3b,kl3b) + implicit real*8 (a-h,o-z) + logical firstc +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension bfij3(nbls,lt3,lt4) +@@ -1762,7 +1788,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension bf2l1(nbls,lt3,lt4) +@@ -1829,7 +1857,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension bf3l(nbls,lt5,lt6) +@@ -1895,7 +1925,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6) + cccc dimension facti(*), factkl(*) +@@ -2018,7 +2050,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension aax(nbls1),bbx(nbls1),ccx(nbls1) +@@ -2110,7 +2144,9 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension aax(nbls1),bbx(nbls1),ccx(nbls1) +@@ -2196,7 +2232,9 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +Index: src/NWints/texas/derivat.f +=================================================================== +--- src/NWints/texas/derivat.f (revision 28366) ++++ src/NWints/texas/derivat.f (working copy) +@@ -16,7 +16,9 @@ + c + implicit real*8 (a-h,o-z) + c +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter (lpar1=34) ++ common /logic4/ nfu(lpar1) + common /big/ bl(1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase +@@ -289,9 +291,15 @@ + * nqij,nqkl, deriv, xab,xcd, xyab,xycd) + implicit real*8 (a-h,o-z) + c +- common /logic4/ nfu(1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + dimension buf2(nbls,lnijr,lnklr,ngcd) + dimension deriv(6,nbls,lnij,lnkl,ngcd) +@@ -374,7 +382,9 @@ + c + implicit real*8 (a-h,o-z) + c +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase + common/obarai/ +@@ -705,10 +715,15 @@ + c second-der. That's why dimension for buf2(ndim,*,*,*,*) has ndim=4 + c for first- and ndim=10 for second-derivatives. + c +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + cccc dimension buf2(4,nbls,lnijr,lnklr,ngcd) OR buf2(10,etc.) + c2002 dimension buf2(ndim,nbls,lnijr,lnklr,ngcd) +@@ -862,7 +877,9 @@ + c + implicit real*8 (a-h,o-z) + c +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter(lpar1=34) ++ common /logic4/ nfu(lpar1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase + common/obarai/ +@@ -1131,10 +1148,15 @@ + * nqij,nqkl,der2,xab) + implicit real*8 (a-h,o-z) + c +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +@@ -1386,10 +1408,15 @@ + * nqij,nqkl, + * nder_aa,der2) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + dimension buf2(nbls,lnijr,lnklr,ngcd,10) + dimension der2(45,nbls,lnij,lnkl,ngcd) +@@ -1462,10 +1489,15 @@ + * nqij,nqkl, + * nder_cc,der2) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +@@ -1533,10 +1565,15 @@ + * nqij,nqkl, + * nder_bb,der2,xab) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +@@ -1592,10 +1629,15 @@ + * nqij,nqkl, + * nder_ab,der2,xab) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +@@ -1668,10 +1710,15 @@ + * nqij,nqkl, + * nder_ac,der2) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +@@ -1742,10 +1789,15 @@ + * nqij,nqkl, + * nder_bc,der2,xab) + implicit real*8 (a-h,o-z) +- common /logic4/ nfu(1) +- common /logic9/ nia(3,1) +- common /logic10/ nmxyz(3,1) +- common /logic11/ npxyz(3,1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) + dimension buf2(nbls,lnijr,lnklr,ngcd,10) +Index: src/NWints/texas/gencon.f +=================================================================== +--- src/NWints/texas/gencon.f (revision 28366) ++++ src/NWints/texas/gencon.f (working copy) +@@ -388,7 +388,15 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax, + * nqi,nqj,nqk,nql,nsij,nskl, + * nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension buf2(nbls,lt1,lt2,ngcd) +@@ -466,7 +474,15 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + c +- common /logic4/ nfu(1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) +@@ -579,7 +595,15 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax, + * nqi,nqj,nqk,nql,nsij,nskl, + * nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg +- common /logic4/ nfu(1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + dimension indx(*) + dimension xt1(nbls1,lt1,lt2) + dimension gcoef(nbls,ngcd) +Index: src/NWints/texas/shells.f +=================================================================== +--- src/NWints/texas/shells.f (revision 28366) ++++ src/NWints/texas/shells.f (working copy) +@@ -5,7 +5,12 @@ + common /contr/ ngci,ngcj,ngck,ngcl,lci,lcj,lck,lcl,lcij,lckl + common /lengt/ ilen,jlen,klen,llen, ilen1,jlen1,klen1,llen1 + common /gcont/ ngci1,ngcj1,ngck1,ngcl1,ngcd +- common /logic2/ len(1) ++ integer lpar1,lpar4,lpar5 ++ parameter(lpar1=34,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) + dimension inx(12,*) + c + c This subroutine sets up TYPE and LENGTH of shells and +@@ -93,10 +98,12 @@ + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg + C +- common /logic1/ ndege(1) +- common /logic2/ len(1) +- common /logic3/ lensm(1) +- common /logic4/ nfu(1) ++ integer lpar1,lpar4,lpar5 ++ parameter(lpar1=34,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) + c + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase +@@ -237,7 +244,15 @@ + * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, + * NQI,NQJ,NQK,NQL,NSIJ,NSKL, + * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg +- common /logic3/ lensm(1) ++ integer lpar1,lpar2,lpar3,lpar4,lpar5 ++ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) ++ common /logic1/ ndege(lpar4) ++ common /logic2/ len(lpar4) ++ common /logic3/ lensm(lpar5) ++ common /logic4/ nfu(lpar1) ++ common /logic9/ nia(3,lpar2) ++ common /logic10/ nmxyz(3,lpar2) ++ common /logic11/ npxyz(3,lpar3) + c + C************************************************************ + c +Index: src/NWints/texas/zeroint.f +=================================================================== +--- src/NWints/texas/zeroint.f (revision 28366) ++++ src/NWints/texas/zeroint.f (working copy) +@@ -12,7 +12,9 @@ + character*11 scftype + character*8 where + common /runtype/ scftype,where +- common /logic4/ nfu(1) ++ integer lpar1 ++ parameter (lpar1=34) ++ common /logic4/ nfu(lpar1) + COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) + common /lcases/ lcase + common/obarai/ diff --git a/var/spack/repos/builtin/packages/nwchem/xccvs98.patch b/var/spack/repos/builtin/packages/nwchem/xccvs98.patch new file mode 100755 index 0000000000..2a62664978 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/xccvs98.patch @@ -0,0 +1,54 @@ +Index: src/nwdft/xc/xc_cvs98.F +=================================================================== +--- src/nwdft/xc/xc_cvs98.F (revision 27970) ++++ src/nwdft/xc/xc_cvs98.F (revision 27971) +@@ -160,12 +160,10 @@ + GAA = ( delrho(n,1,1)*delrho(n,1,1) + + & delrho(n,2,1)*delrho(n,2,1) + + & delrho(n,3,1)*delrho(n,3,1))/4.0d0 +- if(sqrt(gaa).lt.dtol) goto 20 + c In the bc95css subroutine, we use 2*TA as the tau, so we do not divide + c the tau by 2 here + + TA = tau(n,1) +- if(ta.lt.dtol) goto 20 + + Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA, + & ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy) +@@ -213,7 +211,6 @@ + c In the bc95css subroutine, we use 2*TA as the tau + c + TA = tau(n,1)*2.0d0 +- if(ta.lt.dtol) goto 25 + + Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA, + & ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy) +@@ -235,7 +232,6 @@ + c + 25 continue + PB = rho(n,3) +- if(PB.le.DTol) go to 30 + GBB = delrho(n,1,2)*delrho(n,1,2) + + & delrho(n,2,2)*delrho(n,2,2) + + & delrho(n,3,2)*delrho(n,3,2) +@@ -242,7 +238,6 @@ + + TB = tau(n,2)*2.0d0 + +- if(tb.lt.dtol) goto 30 + Call vs98ss(tol_rho,PB,GBB,TB,FB,FPB,FGB,FTB,EUB,ZB, + & ChiB,EUPB,ChiBP,ChiBG,ZBP,ZBT,ijzy) + Ec = Ec + FB*qwght(n) +@@ -378,10 +373,9 @@ + else + call errquit("vs98ss: illegal value of ijzy",ijzy,UERR) + endif +-couch +-c DTol =1.0d-7 ++ + dtol=tol_rho +- If(PX.le.DTol) then ++ If(PX.le.DTol.or.gx.le.dtol.or.tx.le.dtol) then + EUEG = Zero + Chi = Zero + EUEGP = Zero diff --git a/var/spack/repos/builtin/packages/nwchem/zgesdv.patch b/var/spack/repos/builtin/packages/nwchem/zgesdv.patch new file mode 100755 index 0000000000..4e3b76c197 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/zgesdv.patch @@ -0,0 +1,55 @@ +Index: src/64to32blas/xgesvd.F +=================================================================== +--- src/64to32blas/xgesvd.F (revision 0) ++++ src/64to32blas/xgesvd.F (revision 28050) +@@ -0,0 +1,25 @@ ++ SUBROUTINE XGESVD( JOBU, JOBVT, M, N, A, LDA, S, U, LDU, ++ $ VT, LDVT, WORK, LWORK, RWORK, INFO ) ++* $Id: ygesvd.F 19697 2010-10-29 16:57:34Z d3y133 $ ++ implicit none ++#include "y64.fh" ++ CHARACTER JOBU, JOBVT ++ INTEGER INFO, LDA, LDU, LDVT, LWORK, M, N ++ DOUBLE PRECISION A( LDA, * ), S( * ), U( LDU, * ), ++ $ VT( LDVT, * ), WORK( * ), RWORK(*) ++c ++ INTGR4 INFO4, LDA4, LDU4, LDVT4, LWORK4, M4, N4 ++c ++ lda4=lda ++ ldu4=ldu ++ ldvt4=ldvt ++ m4=m ++ n4=n ++ lwork4=lwork ++c ++ call ZGESVD( JOBU, JOBVT, M4, N4, A, LDA4, S, U, LDU4, ++ $ VT, LDVT4, WORK, LWORK4, RWORK, INFO4 ) ++ info=info4 ++ ++ RETURN ++ END +Index: src/64to32blas/GNUmakefile +=================================================================== +--- src/64to32blas/GNUmakefile (revision 28049) ++++ src/64to32blas/GNUmakefile (revision 28050) +@@ -10,7 +10,7 @@ + ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o \ + ifily.o\ + xscal.o xaxpy.o xgemm.o xheev.o xcopy.o xdotc.o \ +- ixamax.o ++ ixamax.o xgesvd.o + + ifeq ($(BLAS_SIZE),8) + LIB_DEFINES += -DUSE_INTEGER8 +Index: src/config/data.64_to_32 +=================================================================== +--- src/config/data.64_to_32 (revision 28049) ++++ src/config/data.64_to_32 (revision 28050) +@@ -50,6 +50,7 @@ + zdotc xdotc + zdscal xsscal + zgemm xgemm ++zgesvd xgesvd + zgemv xgemv + zgerc xgerc + zhemm xhemm diff --git a/var/spack/repos/builtin/packages/octopus/package.py b/var/spack/repos/builtin/packages/octopus/package.py index 6fa2e0368f..ff4a106940 100644 --- a/var/spack/repos/builtin/packages/octopus/package.py +++ b/var/spack/repos/builtin/packages/octopus/package.py @@ -70,10 +70,13 @@ class Octopus(Package): # --with-berkeleygw-prefix=${prefix} ]) - # Supposedly configure does not pick up the required flags for gfortran - # Without it there are: - # Error: Line truncated @ global.F90:157:132 - # Error: Unterminated character constant @ global.F90:157:20 + # When preprocessor expands macros (i.e. CFLAGS) defined as quoted + # strings the result may be > 132 chars and is terminated. + # This will look to a compiler as an Unterminated character constant + # and produce Line truncated errors. To vercome this, add flags to + # let compiler know that the entire line is meaningful. + # TODO: For the lack of better approach, assume that clang is mixed + # with GNU fortran. if spec.satisfies('%clang') or spec.satisfies('%gcc'): args.extend([ 'FCFLAGS=-O2 -ffree-line-length-none' diff --git a/var/spack/repos/builtin/packages/opari2/package.py b/var/spack/repos/builtin/packages/opari2/package.py index e901f8ed39..20c67716a4 100644 --- a/var/spack/repos/builtin/packages/opari2/package.py +++ b/var/spack/repos/builtin/packages/opari2/package.py @@ -22,13 +22,11 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * class Opari2(Package): - """ - OPARI2 is a source-to-source instrumentation tool for OpenMP and hybrid + """OPARI2 is a source-to-source instrumentation tool for OpenMP and hybrid codes. It surrounds OpenMP directives and runtime library calls with calls to the POMP2 measurement interface. OPARI2 will provide you with a new initialization method that allows for multi-directory and parallel builds diff --git a/var/spack/repos/builtin/packages/opencoarrays/package.py b/var/spack/repos/builtin/packages/opencoarrays/package.py new file mode 100644 index 0000000000..d9760e2afc --- /dev/null +++ b/var/spack/repos/builtin/packages/opencoarrays/package.py @@ -0,0 +1,53 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Opencoarrays(CMakePackage): + """OpenCoarrays is an open-source software project that produces an + application binary interface (ABI) supporting coarray Fortran (CAF) + compilers, an application programming interface (API) that supports users + of non-CAF compilers, and an associated compiler wrapper and program + launcher. + """ + + homepage = "http://www.opencoarrays.org/" + url = "https://github.com/sourceryinstitute/opencoarrays/releases/download/1.6.2/OpenCoarrays-1.6.2.tar.gz" + + version('1.6.2', '5a4da993794f3e04ea7855a6678981ba') + + depends_on('cmake', type='build') + depends_on('mpi') + + provides('coarrays') + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + args = std_cmake_args + args.append("-DCMAKE_C_COMPILER=%s" % self.spec['mpi'].mpicc) + args.append("-DCMAKE_Fortran_COMPILER=%s" % self.spec['mpi'].mpifc) + cmake('..', *args) + make() + make("install") diff --git a/var/spack/repos/builtin/packages/opencv/package.py b/var/spack/repos/builtin/packages/opencv/package.py index 8f592342b0..03cc7ba427 100644 --- a/var/spack/repos/builtin/packages/opencv/package.py +++ b/var/spack/repos/builtin/packages/opencv/package.py @@ -76,7 +76,7 @@ class Opencv(Package): depends_on('vtk', when='+vtk') depends_on('qt', when='+qt') depends_on('jdk', when='+java') - depends_on('py-numpy', when='+python') + depends_on('py-numpy', when='+python', type='nolink') extends('python', when='+python') diff --git a/var/spack/repos/builtin/packages/openjpeg/package.py b/var/spack/repos/builtin/packages/openjpeg/package.py index 1bc5b04f6f..fc505e19a9 100644 --- a/var/spack/repos/builtin/packages/openjpeg/package.py +++ b/var/spack/repos/builtin/packages/openjpeg/package.py @@ -26,14 +26,14 @@ from spack import * class Openjpeg(Package): - """ - OpenJPEG is an open-source JPEG 2000 codec written in C language. + """OpenJPEG is an open-source JPEG 2000 codec written in C language. It has been developed in order to promote the use of JPEG 2000, a still-image compression standard from the Joint Photographic Experts Group (JPEG). Since April 2015, it is officially recognized by ISO/IEC and ITU-T as a JPEG 2000 Reference Software. """ + homepage = "https://github.com/uclouvain/openjpeg" url = "https://github.com/uclouvain/openjpeg/archive/version.2.1.tar.gz" diff --git a/var/spack/repos/builtin/packages/openmpi/package.py b/var/spack/repos/builtin/packages/openmpi/package.py index b0efe27def..67bf6f3713 100644 --- a/var/spack/repos/builtin/packages/openmpi/package.py +++ b/var/spack/repos/builtin/packages/openmpi/package.py @@ -50,12 +50,14 @@ def _verbs_dir(): class Openmpi(Package): - """Open MPI is a project combining technologies and resources from - several other projects (FT-MPI, LA-MPI, LAM/MPI, and PACX-MPI) - in order to build the best MPI library available. A completely - new MPI-2 compliant implementation, Open MPI offers advantages - for system and software vendors, application developers and - computer science researchers. + """The Open MPI Project is an open source Message Passing Interface + implementation that is developed and maintained by a consortium + of academic, research, and industry partners. Open MPI is + therefore able to combine the expertise, technologies, and + resources from all across the High Performance Computing + community in order to build the best MPI library available. + Open MPI offers advantages for system and software vendors, + application developers and computer science researchers. """ homepage = "http://www.open-mpi.org" @@ -127,6 +129,10 @@ class Openmpi(Package): self.spec.mpicxx = join_path(self.prefix.bin, 'mpic++') self.spec.mpifc = join_path(self.prefix.bin, 'mpif90') self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77') + self.spec.mpicxx_shared_libs = [ + join_path(self.prefix.lib, 'libmpi_cxx.{0}'.format(dso_suffix)), + join_path(self.prefix.lib, 'libmpi.{0}'.format(dso_suffix)) + ] def setup_environment(self, spack_env, run_env): # As of 06/2016 there is no mechanism to specify that packages which @@ -159,6 +165,10 @@ class Openmpi(Package): "--enable-shared", "--enable-static"] + # for Open-MPI 2.0:, C++ bindings are disabled by default. + if self.spec.satisfies('@2.0:'): + config_args.extend(['--enable-mpi-cxx']) + if getattr(self, 'config_extra', None) is not None: config_args.extend(self.config_extra) diff --git a/var/spack/repos/builtin/packages/openspeedshop/package.py b/var/spack/repos/builtin/packages/openspeedshop/package.py index 5e141060b2..270a4e68d8 100644 --- a/var/spack/repos/builtin/packages/openspeedshop/package.py +++ b/var/spack/repos/builtin/packages/openspeedshop/package.py @@ -104,9 +104,9 @@ class Openspeedshop(Package): depends_on("cmake@3.0.2", type='build') # Dependencies for openspeedshop that are common to all the variants of # the OpenSpeedShop build - depends_on("bison") - depends_on("flex") - depends_on("binutils@2.24+krellpatch") + depends_on("bison", type='build') + depends_on("flex", type='build') + depends_on("binutils@2.24+krellpatch", type='build') depends_on("libelf") depends_on("libdwarf") depends_on("sqlite") diff --git a/var/spack/repos/builtin/packages/panda/package.py b/var/spack/repos/builtin/packages/panda/package.py new file mode 100644 index 0000000000..e30c2c869d --- /dev/null +++ b/var/spack/repos/builtin/packages/panda/package.py @@ -0,0 +1,45 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Panda(Package): + """PANDA: Parallel AdjaceNcy Decomposition Algorithm""" + homepage = "http://comopt.ifi.uni-heidelberg.de/software/PANDA/index.html" + url = "http://comopt.ifi.uni-heidelberg.de/software/PANDA/downloads/current_panda.tar" + + version('current', 'b06dc312ee56e13eefea9c915b70fcef') + + # Note: Panda can also be built without MPI support + + depends_on("cmake", type="build") + depends_on("mpi") + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + cmake("..", *std_cmake_args) + make() + make("install") diff --git a/var/spack/repos/builtin/packages/parallel/package.py b/var/spack/repos/builtin/packages/parallel/package.py index 2306dace55..81c0195651 100644 --- a/var/spack/repos/builtin/packages/parallel/package.py +++ b/var/spack/repos/builtin/packages/parallel/package.py @@ -26,8 +26,7 @@ from spack import * class Parallel(Package): - """ - GNU parallel is a shell tool for executing jobs in parallel using + """GNU parallel is a shell tool for executing jobs in parallel using one or more computers. A job can be a single command or a small script that has to be run for each of the lines in the input. """ diff --git a/var/spack/repos/builtin/packages/parmetis/package.py b/var/spack/repos/builtin/packages/parmetis/package.py index 2750df2bdb..8afae91af1 100644 --- a/var/spack/repos/builtin/packages/parmetis/package.py +++ b/var/spack/repos/builtin/packages/parmetis/package.py @@ -44,7 +44,7 @@ class Parmetis(Package): description='Builds the library in debug mode') variant('gdb', default=False, description='Enables gdb support') - depends_on('cmake@2.8:', type='build') # build dependency + depends_on('cmake@2.8:', type='build') depends_on('mpi') depends_on('metis@5:') diff --git a/var/spack/repos/builtin/packages/pcre/package.py b/var/spack/repos/builtin/packages/pcre/package.py index 6f306ab0f9..a2236e682b 100644 --- a/var/spack/repos/builtin/packages/pcre/package.py +++ b/var/spack/repos/builtin/packages/pcre/package.py @@ -32,10 +32,10 @@ class Pcre(Package): homepage = "http://www.pcre.org""" url = "ftp://ftp.csx.cam.ac.uk/pub/software/programming/pcre/pcre-8.36.tar.bz2" - version('8.36', 'b767bc9af0c20bc9c1fe403b0d41ad97') + version('8.39', 'e3fca7650a0556a2647821679d81f585') version('8.38', '00aabbfe56d5a48b270f999b508c5ad2') - patch("intel.patch") + patch("intel.patch", when='@8.38') variant('utf', default=True, description='Enable support for UTF-8/16/32, ' diff --git a/var/spack/repos/builtin/packages/pdt/package.py b/var/spack/repos/builtin/packages/pdt/package.py index 074d28540b..648b2fab98 100644 --- a/var/spack/repos/builtin/packages/pdt/package.py +++ b/var/spack/repos/builtin/packages/pdt/package.py @@ -22,7 +22,6 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * @@ -36,14 +35,15 @@ class Pdt(Package): """ homepage = "https://www.cs.uoregon.edu/research/pdt/home.php" + url = "http://www.cs.uoregon.edu/research/paracomp/pdtoolkit/Download/pdt-3.22.1.tar.gz" - version('3.21', '3092ca0d8833b69992c17e63ae66c263') - version('3.19', '5c5e1e6607086aa13bf4b1b9befc5864') - - def url_for_version(self, version): - return 'https://www.cs.uoregon.edu/research/tau/pdt_releases/pdtoolkit-%s.tar.gz' % (version) + version('3.22.1', 'be6fac0b1edb3e3287b0cb78741a24b6') + version('3.22', 'e6c7879fc49ac5ff67a76ce31ef9e251') + version('3.21', '8df94298b71703decf680709a4ddf68f') + version('3.19', 'ba5591994998771fdab216699e362228') + version('3.18.1', '05281b5c82a4754df936df99ad7eec0f') def install(self, spec, prefix): configure('-prefix=%s' % prefix) make() - make("install") + make('install') diff --git a/var/spack/repos/builtin/packages/petsc/package.py b/var/spack/repos/builtin/packages/petsc/package.py index 66e1abdf1a..73091bb182 100644 --- a/var/spack/repos/builtin/packages/petsc/package.py +++ b/var/spack/repos/builtin/packages/petsc/package.py @@ -27,8 +27,7 @@ from spack import * class Petsc(Package): - """ - PETSc is a suite of data structures and routines for the scalable + """PETSc is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations. """ diff --git a/var/spack/repos/builtin/packages/pexsi/make.inc b/var/spack/repos/builtin/packages/pexsi/make.inc new file mode 100644 index 0000000000..a8020fb370 --- /dev/null +++ b/var/spack/repos/builtin/packages/pexsi/make.inc @@ -0,0 +1,79 @@ +# Different compiling and linking options. +SUFFIX = linux + +# Compiler and tools +################################################################ +CC = @MPICC +CXX = @MPICXX +FC = @MPIFC +LOADER = @MPICXX + + +AR = ar +ARFLAGS = rvcu +# For System V based machine without ranlib, like Cray and SGI, +# use touch instead. +RANLIB = @RANLIB + +CP = cp +RM = rm +RMFLAGS = -f +################################################################ + +# PEXSI directory +PEXSI_DIR = @PEXSI_STAGE + +# Required libraries directories +DSUPERLU_DIR = @SUPERLU_PREFIX +METIS_DIR = @METIS_PREFIX +PARMETIS_DIR = @PARMETIS_PREFIX +LAPACK_DIR = @LAPACK_PREFIX +BLAS_DIR = @BLAS_PREFIX + +# Includes +PEXSI_INCLUDE = -I${PEXSI_DIR}/include +DSUPERLU_INCLUDE = -I${DSUPERLU_DIR}/include +INCLUDES = ${PEXSI_INCLUDE} ${DSUPERLU_INCLUDE} + +# Libraries +CPP_LIB = @STDCXX_LIB @MPICXX_LIB +#GFORTRAN_LIB = /usr/lib/gcc/x86_64-linux-gnu/4.8/libgfortran.a +LAPACK_LIB = @LAPACK_LIBS +BLAS_LIB = @BLAS_LIBS +DSUPERLU_LIB = ${DSUPERLU_DIR}/lib/libsuperlu_dist.a +PEXSI_LIB = ${PEXSI_DIR}/src/libpexsi_${SUFFIX}.a + +# Graph partitioning libraries +METIS_LIB = -L${METIS_DIR}/lib -lmetis +PARMETIS_LIB = -L${PARMETIS_DIR}/libparmetis -lparmetis + +# Different compiling and linking options. +COMPILE_DEF = -DDEBUG=0 -DRELEASE +COMPILE_FLAG = -O3 -w + +LIBS = ${PEXSI_LIB} ${DSUPERLU_LIB} ${PARMETIS_LIB} ${METIS_LIB} ${LAPACK_LIB} ${BLAS_LIB} ${GFORTRAN_LIB} + +COMPILE_DEF += -DAdd_ + +CPPFLAG = -std=c++11 + +CFLAGS = ${COMPILE_FLAG} ${PROFILE_FLAG} ${INCLUDES} +FFLAGS = ${COMPILE_FLAG} ${PROFILE_FLAG} ${INCLUDES} +CXXFLAGS = ${COMPILE_FLAG} ${CPPFLAG} ${PROFILE_FLAG} ${INCLUDES} +CCDEFS = ${COMPILE_DEF} +CPPDEFS = ${COMPILE_DEF} +LOADOPTS = ${PROFILE_FLAG} ${LIBS} +FLOADOPTS = ${PROFILE_FLAG} ${LIBS} ${CPP_LIB} + +# Generate auto-dependencies +%.d: %.c + @set -e; rm -f $@; \ + $(CC) -M $(CCDEFS) $(CFLAGS) $< > $@.$$$$; \ + sed 's,\($*\)\.o[ :]*,\1.o $@ : ,g' < $@.$$$$ > $@;\ + rm -f $@.$$$$ + +%.d: %.cpp + @set -e; rm -f $@; \ + $(CXX) -M $(CPPDEFS) $(CXXFLAGS) $< > $@.$$$$; \ + sed 's,\($*\)\.o[ :]*,\1.o $@ : ,g' < $@.$$$$ > $@;\ + rm -f $@.$$$$ diff --git a/var/spack/repos/builtin/packages/pexsi/package.py b/var/spack/repos/builtin/packages/pexsi/package.py new file mode 100644 index 0000000000..e74ad6df01 --- /dev/null +++ b/var/spack/repos/builtin/packages/pexsi/package.py @@ -0,0 +1,103 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +import inspect +import os.path +import shutil + +from spack import * + + +class Pexsi(Package): + """The PEXSI library is written in C++, and uses message passing interface + (MPI) to parallelize the computation on distributed memory computing + systems and achieve scalability on more than 10,000 processors. + + The Pole EXpansion and Selected Inversion (PEXSI) method is a fast + method for electronic structure calculation based on Kohn-Sham density + functional theory. It efficiently evaluates certain selected elements + of matrix functions, e.g., the Fermi-Dirac function of the KS Hamiltonian, + which yields a density matrix. It can be used as an alternative to + diagonalization methods for obtaining the density, energy and forces + in electronic structure calculations. + """ + homepage = 'https://math.berkeley.edu/~linlin/pexsi/index.html' + url = 'https://math.berkeley.edu/~linlin/pexsi/download/pexsi_v0.9.0.tar.gz' + + version('0.9.0', '0c1a2de891ba1445dfc184b2fa270ed8') + + depends_on('parmetis') + depends_on('superlu-dist@3.3', when='@0.9.0') + + parallel = False + + def install(self, spec, prefix): + + substitutions = { + '@MPICC': self.spec['mpi'].mpicc, + '@MPICXX': self.spec['mpi'].mpicxx, + '@MPIFC': self.spec['mpi'].mpifc, + '@MPICXX_LIB': ' '.join(self.spec['mpi'].mpicxx_shared_libs), + '@RANLIB': 'ranlib', + '@PEXSI_STAGE': self.stage.source_path, + '@SUPERLU_PREFIX': self.spec['superlu-dist'].prefix, + '@METIS_PREFIX': self.spec['metis'].prefix, + '@PARMETIS_PREFIX': self.spec['parmetis'].prefix, + '@LAPACK_PREFIX': self.spec['lapack'].prefix, + '@BLAS_PREFIX': self.spec['blas'].prefix, + '@LAPACK_LIBS': self.spec['lapack'].lapack_shared_lib, + '@BLAS_LIBS': self.spec['lapack'].blas_shared_lib, + '@STDCXX_LIB': ' '.join(self.compiler.stdcxx_libs) + } + + template = join_path( + os.path.dirname(inspect.getmodule(self).__file__), + 'make.inc' + ) + makefile = join_path( + self.stage.source_path, + 'make.inc' + ) + shutil.copy(template, makefile) + for key, value in substitutions.items(): + filter_file(key, value, makefile) + + make() + # 'make install' does not exist, despite what documentation says + mkdirp(self.prefix.lib) + install( + join_path(self.stage.source_path, 'src', 'libpexsi_linux.a'), + join_path(self.prefix.lib, 'libpexsi.a') + ) + install_tree( + join_path(self.stage.source_path, 'include'), + self.prefix.include + ) + # fortran "interface" + make('-C', 'fortran') + install_tree( + join_path(self.stage.source_path, 'fortran'), + join_path(self.prefix, 'fortran') + ) diff --git a/var/spack/repos/builtin/packages/pixman/package.py b/var/spack/repos/builtin/packages/pixman/package.py index 3d7e332a3f..39041587f5 100644 --- a/var/spack/repos/builtin/packages/pixman/package.py +++ b/var/spack/repos/builtin/packages/pixman/package.py @@ -34,6 +34,7 @@ class Pixman(Package): version('0.32.6', '3a30859719a41bd0f5cccffbfefdd4c2') + depends_on("pkg-config", type="build") depends_on("libpng") def install(self, spec, prefix): diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index b670b4c2b8..60dfdf7405 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -45,10 +45,20 @@ class Plumed(Package): version('2.2.3', 'a6e3863e40aac07eb8cf739cbd14ecf8') + # Variants. PLUMED by default builds a number of optional modules. + # The ones listed here are not built by default for various reasons, + # such as stability, lack of testing, or lack of demand. + variant('crystallization', default=False, + description='Build support for optional crystallization module.') + variant('imd', default=False, + description='Build support for optional imd module.') + variant('manyrestraints', default=False, + description='Build support for optional manyrestraints module.') variant('shared', default=True, description='Builds shared libraries') variant('mpi', default=True, description='Activates MPI support') variant('gsl', default=True, description='Activates GSL support') + # Dependencies. LAPACK and BLAS are recommended but not essential. depends_on('zlib') depends_on('blas') depends_on('lapack') @@ -56,6 +66,8 @@ class Plumed(Package): depends_on('mpi', when='+mpi') depends_on('gsl', when='+gsl') + depends_on('autoconf', type='build') + # Dictionary mapping PLUMED versions to the patches it provides # interactively plumed_patches = { @@ -88,6 +100,12 @@ class Plumed(Package): module.plumed = Executable(join_path(self.spec.prefix.bin, 'plumed')) def install(self, spec, prefix): + # This part is needed to avoid linking with gsl cblas + # interface which will mask the cblas interface + # provided by optimized libraries due to linking order + filter_file('-lgslcblas', '', 'configure.ac') + autoreconf('-ivf') + # From plumed docs : # Also consider that this is different with respect to what some other # configure script does in that variables such as MPICXX are @@ -96,17 +114,45 @@ class Plumed(Package): # with MPI you should use: # # > ./configure CXX="$MPICXX" - configure_opts = [ - 'CXX={0}'.format(spec['mpi'].mpicxx) - ] if '+mpi' in self.spec else [] + configure_opts = ['--prefix=' + prefix] + + # If using MPI then ensure the correct compiler wrapper is used. + if '+mpi' in spec: + configure_opts.extend([ + '--enable-mpi', + 'CXX={0}'.format(spec['mpi'].mpicxx) + ]) + + # If the MPI dependency is provided by the intel-mpi package then + # the following additional argument is required to allow it to + # build. + if spec.satisfies('^intel-mpi'): + configure_opts.extend([ + 'STATIC_LIBS=-mt_mpi' + ]) + # Additional arguments configure_opts.extend([ - '--prefix={0}'.format(prefix), '--enable-shared={0}'.format('yes' if '+shared' in spec else 'no'), - '--enable-mpi={0}'.format('yes' if '+mpi' in spec else 'no'), '--enable-gsl={0}'.format('yes' if '+gsl' in spec else 'no') ]) + # Construct list of optional modules + module_opts = [] + module_opts.extend([ + '+crystallization' if ( + '+crystallization' in spec) else '-crystallization', + '+imd' if '+imd' in spec else '-imd', + '+manyrestraints' if ( + '+manyrestraints' in spec) else '-manyrestraints' + ]) + + # If we have specified any optional modules then add the argument to + # enable or disable them. + if module_opts: + configure_opts.extend([ + '--enable-modules={0}'.format("".join(module_opts))]) + configure(*configure_opts) make() make('install') diff --git a/var/spack/repos/builtin/packages/pngwriter/package.py b/var/spack/repos/builtin/packages/pngwriter/package.py new file mode 100644 index 0000000000..c51f1f82a8 --- /dev/null +++ b/var/spack/repos/builtin/packages/pngwriter/package.py @@ -0,0 +1,54 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Pngwriter(Package): + """PNGwriter is a very easy to use open source graphics library that uses + PNG as its output format. The interface has been designed to be as simple + and intuitive as possible. It supports plotting and reading pixels in the + RGB (red, green, blue), HSV (hue, saturation, value/brightness) and CMYK + (cyan, magenta, yellow, black) colour spaces, basic shapes, scaling, + bilinear interpolation, full TrueType antialiased and rotated text support, + bezier curves, opening existing PNG images and more. + """ + + homepage = "http://pngwriter.sourceforge.net/" + url = "https://github.com/pngwriter/pngwriter/archive/0.5.6.tar.gz" + + version('0.5.6', 'c13bd1fdc0e331a246e6127b5f262136') + + depends_on('cmake', type='build') + depends_on('libpng') + depends_on('zlib') + depends_on('freetype') + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + cmake('-DCMAKE_INSTALL_PREFIX=%s' % prefix, + '..', *std_cmake_args) + + make() + make('install') diff --git a/var/spack/repos/builtin/packages/polymake/package.py b/var/spack/repos/builtin/packages/polymake/package.py new file mode 100644 index 0000000000..c0bb9082ae --- /dev/null +++ b/var/spack/repos/builtin/packages/polymake/package.py @@ -0,0 +1,57 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Polymake(Package): + """polymake is open source software for research in polyhedral geometry""" + homepage = "https://polymake.org/doku.php" + url = "https://polymake.org/lib/exe/fetch.php/download/polymake-3.0r1.tar.bz2" + + version('3.0r2', '08584547589f052ea50e2148109202ab') + version('3.0r1', '63ecbecf9697c6826724d8a041d2cac0') + + # Note: Could also be built with nauty instead of bliss + + depends_on("bliss") + depends_on("boost") + depends_on("cddlib") + depends_on("gmp") + depends_on("lrslib") + depends_on("mpfr") + depends_on("ppl") + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix, + "--with-bliss=%s" % spec["bliss"].prefix, + "--with-boost=%s" % spec["boost"].prefix, + "--with-cdd=%s" % spec["cddlib"].prefix, + "--with-gmp=%s" % spec["gmp"].prefix, + "--with-lrs=%s" % spec["lrslib"].prefix, + "--with-mpfr=%s" % spec["mpfr"].prefix, + "--with-ppl=%s" % spec["ppl"].prefix) + make() + make("install") diff --git a/var/spack/repos/builtin/packages/porta/Makefile.spack.patch b/var/spack/repos/builtin/packages/porta/Makefile.spack.patch new file mode 100644 index 0000000000..1cd8fcc3c0 --- /dev/null +++ b/var/spack/repos/builtin/packages/porta/Makefile.spack.patch @@ -0,0 +1,23 @@ +--- old/src/Makefile.spack ++++ new/src/Makefile.spack +@@ -0,0 +1,20 @@ ++# Set PREFIX to the install location for both building and installing ++ ++all: valid xporta ++ ++valid: common.lo arith.lo inout.lo log.lo valid.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++ ++xporta: common.lo arith.lo inout.lo log.lo \ ++ porta.lo four_mot.lo portsort.lo largecalc.lo mp.lo ++ libtool --mode=link --tag=CC cc -g -O3 -o $@ $^ ++ ++%.lo: %.c ++ libtool --mode=compile --tag=CC cc -g -O3 -c $*.c ++ ++install: ++ mkdir -p $(PREFIX)/bin ++ libtool --mode=install cp valid $(PREFIX)/bin/valid ++ libtool --mode=install cp xporta $(PREFIX)/bin/xporta ++ ++.PHONY: all install diff --git a/var/spack/repos/builtin/packages/porta/package.py b/var/spack/repos/builtin/packages/porta/package.py new file mode 100644 index 0000000000..b620daf78f --- /dev/null +++ b/var/spack/repos/builtin/packages/porta/package.py @@ -0,0 +1,44 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Porta(Package): + """PORTA is a collection of routines for analyzing polytopes and + polyhedra""" + homepage = "http://porta.zib.de" + url = "http://porta.zib.de/porta-1.4.1.tgz" + + version('1.4.1', '585179bf19d214ed364663a5d17bd5fc') + + depends_on("libtool", type="build") + + patch("Makefile.spack.patch") + + def install(self, spec, prefix): + with working_dir("src"): + make("-f", "Makefile.spack", "PREFIX=%s" % prefix) + make("-f", "Makefile.spack", "PREFIX=%s" % prefix, "install") diff --git a/var/spack/repos/builtin/packages/py-alabaster/package.py b/var/spack/repos/builtin/packages/py-alabaster/package.py new file mode 100644 index 0000000000..24cb5dce22 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-alabaster/package.py @@ -0,0 +1,43 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyAlabaster(Package): + """Alabaster is a visually (c)lean, responsive, configurable theme + for the Sphinx documentation system.""" + + homepage = "https://pypi.python.org/pypi/alabaster" + url = "https://pypi.python.org/packages/source/a/alabaster/alabaster-0.7.9.tar.gz" + + version('0.7.9', 'b29646a8bbe7aa52830375b7d17b5d7a', + url="https://pypi.python.org/packages/71/c3/70da7d8ac18a4f4c502887bd2549e05745fa403e2cd9d06a8a9910a762bc/alabaster-0.7.9.tar.gz") + + extends('python') + + depends_on('py-setuptools', type='build') + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-babel/package.py b/var/spack/repos/builtin/packages/py-babel/package.py new file mode 100644 index 0000000000..8beb216fd3 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-babel/package.py @@ -0,0 +1,45 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyBabel(Package): + """Babel is an integrated collection of utilities that assist in + internationalizing and localizing Python applications, with an + emphasis on web-based applications.""" + + homepage = "http://babel.pocoo.org/en/latest/" + url = "https://pypi.python.org/packages/source/B/Babel/Babel-2.3.4.tar.gz" + + version('2.3.4', 'afa20bc55b0e991833030129ad498f35', + url="https://pypi.python.org/packages/6e/96/ba2a2462ed25ca0e651fb7b66e7080f5315f91425a07ea5b34d7c870c114/Babel-2.3.4.tar.gz") + + extends('python') + + depends_on('py-setuptools', type='build') + depends_on('py-pytz', type=nolink) + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-cclib/package.py b/var/spack/repos/builtin/packages/py-cclib/package.py new file mode 100644 index 0000000000..33b1d25c7e --- /dev/null +++ b/var/spack/repos/builtin/packages/py-cclib/package.py @@ -0,0 +1,42 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyCclib(Package): + """Open source library for parsing and interpreting the results of + computational chemistry packages""" + + homepage = "https://cclib.github.io/" + url = "https://github.com/cclib/cclib/releases/download/v1.5/cclib-1.5.tar.gz" + + version('1.5', 'c06940101c4796bce82036b13fecb73c') + + extends('python') + + depends_on('py-numpy@1.5:', type=nolink) + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-cffi/package.py b/var/spack/repos/builtin/packages/py-cffi/package.py index 3c1044783f..7c08e51de8 100644 --- a/var/spack/repos/builtin/packages/py-cffi/package.py +++ b/var/spack/repos/builtin/packages/py-cffi/package.py @@ -22,6 +22,8 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## +import os + from spack import * @@ -39,4 +41,12 @@ class PyCffi(Package): depends_on('libffi') def install(self, spec, prefix): + # This sets the compiler (and flags) that distutils will use + # to create the final shared library. It will use the + # compiler specified by the environment variable 'CC' for all + # other compilation. We are setting the 'LDSHARED" to the + # spack compiler wrapper plus a few extra flags necessary for + # building the shared library. + os.environ['LDSHARED'] = "{0} -shared -pthread".format(spack_cc) + python('setup.py', 'install', '--prefix=%s' % prefix) diff --git a/var/spack/repos/builtin/packages/py-coverage/package.py b/var/spack/repos/builtin/packages/py-coverage/package.py index c2a698b0bd..1a5b6df3d7 100644 --- a/var/spack/repos/builtin/packages/py-coverage/package.py +++ b/var/spack/repos/builtin/packages/py-coverage/package.py @@ -27,7 +27,7 @@ from spack import * class PyCoverage(Package): """ Testing coverage checker for python """ - # FIXME: add a proper url for your package's homepage here. + homepage = "http://nedbatchelder.com/code/coverage/" url = "https://pypi.python.org/packages/source/c/coverage/coverage-4.0a6.tar.gz" diff --git a/var/spack/repos/builtin/packages/py-cycler/package.py b/var/spack/repos/builtin/packages/py-cycler/package.py new file mode 100644 index 0000000000..16da057f21 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-cycler/package.py @@ -0,0 +1,42 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyCycler(Package): + """Composable style cycles.""" + + homepage = "http://matplotlib.org/cycler/" + url = "https://github.com/matplotlib/cycler/archive/v0.10.0.tar.gz" + + version('0.10.0', '83dd0df7810e838b59e4dd9fa6e2d198') + + extends('python') + + depends_on('py-setuptools', type='build') + depends_on('py-six', type=nolink) + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-docutils/package.py b/var/spack/repos/builtin/packages/py-docutils/package.py index 3a938d918b..114131df90 100644 --- a/var/spack/repos/builtin/packages/py-docutils/package.py +++ b/var/spack/repos/builtin/packages/py-docutils/package.py @@ -40,4 +40,4 @@ class PyDocutils(Package): extends('python') def install(self, spec, prefix): - python('setup.py', 'install', '--prefix={0}'.format(prefix)) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-imagesize/package.py b/var/spack/repos/builtin/packages/py-imagesize/package.py new file mode 100644 index 0000000000..941e64610e --- /dev/null +++ b/var/spack/repos/builtin/packages/py-imagesize/package.py @@ -0,0 +1,43 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyImagesize(Package): + """Parses image file headers and returns image size. Supports PNG, JPEG, + JPEG2000, and GIF image file formats.""" + + homepage = "https://pypi.python.org/pypi/imagesize" + url = "https://pypi.python.org/packages/source/i/imagesize/imagesize-0.7.1.tar.gz" + + version('0.7.1', '976148283286a6ba5f69b0f81aef8052', + url="https://pypi.python.org/packages/53/72/6c6f1e787d9cab2cc733cf042f125abec07209a58308831c9f292504e826/imagesize-0.7.1.tar.gz") + + extends('python') + + depends_on('py-setuptools', type='build') + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-jinja2/package.py b/var/spack/repos/builtin/packages/py-jinja2/package.py index 943edf521a..8ef4f568c5 100644 --- a/var/spack/repos/builtin/packages/py-jinja2/package.py +++ b/var/spack/repos/builtin/packages/py-jinja2/package.py @@ -22,29 +22,28 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## -from spack import depends_on, extends, version, nolink -from spack import Package +from spack import * class PyJinja2(Package): - """ - Jinja2 is a template engine written in pure Python. It provides + """Jinja2 is a template engine written in pure Python. It provides a Django inspired non-XML syntax but supports inline expressions - and an optional sandboxed environment. - """ + and an optional sandboxed environment.""" homepage = "http://jinja.pocoo.org/" - url = "https://github.com/pallets/jinja/archive/2.8.tar.gz" + url = "https://pypi.python.org/packages/source/J/Jinja2/Jinja2-2.8.tar.gz" - version('2.8', '4114200650d7630594e3bc70af23f59e') - version('2.7.3', '55b87bdc8e585b8b5b86734eefce2621') - version('2.7.2', '8e8f226809ae6363009b9296e30adf30') - version('2.7.1', '69b6675553c81b1087f95cae7f2179bb') - version('2.7', 'ec70433f325051dcedacbb2465028a35') + version('2.8', 'edb51693fe22c53cee5403775c71a99e') + version('2.7.3', 'b9dffd2f3b43d673802fe857c8445b1a') + version('2.7.2', 'df1581455564e97010e38bc792012aa5') + version('2.7.1', '282aed153e69f970d6e76f78ed9d027a') + version('2.7', 'c2fb12cbbb523c57d3d15bfe4dc0e8fe') - extends("python") - depends_on("py-setuptools", type='build') - depends_on("py-markupsafe", type=nolink) + extends('python') + + depends_on('py-setuptools', type='build') + depends_on('py-markupsafe', type=nolink) + depends_on('py-babel@0.8:', type=nolink) # optional, required for i18n def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-markupsafe/package.py b/var/spack/repos/builtin/packages/py-markupsafe/package.py index 0a039d1d47..5ba5bfb997 100644 --- a/var/spack/repos/builtin/packages/py-markupsafe/package.py +++ b/var/spack/repos/builtin/packages/py-markupsafe/package.py @@ -22,29 +22,27 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## -from spack import depends_on, extends, version -from spack import Package +from spack import * class PyMarkupsafe(Package): - """ - MarkupSafe is a library for Python that implements a unicode - string that is aware of HTML escaping rules and can be used - to implement automatic string escaping. It is used by Jinja 2, - the Mako templating engine, the Pylons web framework and many more. - """ + """MarkupSafe is a library for Python that implements a unicode + string that is aware of HTML escaping rules and can be used to + implement automatic string escaping. It is used by Jinja 2, the + Mako templating engine, the Pylons web framework and many more.""" homepage = "http://www.pocoo.org/projects/markupsafe/" - url = "https://github.com/pallets/markupsafe/archive/0.23.tar.gz" + url = "https://pypi.python.org/packages/source/M/MarkupSafe/MarkupSafe-0.23.tar.gz" - version('0.23', '1a0dadc95169832367c9dcf142155cde') - version('0.22', '7a2ac7427b58def567628d06dc328396') - version('0.21', 'aebcd93ee05269773c8b80bb6c86fc2f') - version('0.20', '0c1fef97c8fd6a986d708f08d7f84a02') - version('0.19', '64b05361adb92c11839fc470e308c593') + version('0.23', 'f5ab3deee4c37cd6a922fb81e730da6e') + version('0.22', 'cb3ec29fd5361add24cfd0c6e2953b3e') + version('0.21', 'fde838d9337fa51744283f46a1db2e74') + version('0.20', '7da066d9cb191a70aa85d0a3d43565d1') + version('0.19', 'ccb3f746c807c5500850987006854a6d') - extends("python") - depends_on("py-setuptools", type='build') + extends('python') + + depends_on('py-setuptools', type='build') def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index c454a47ec3..0b8ff4715d 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -27,55 +27,73 @@ import os class PyMatplotlib(Package): - """Python plotting package.""" + """matplotlib is a python 2D plotting library which produces publication + quality figures in a variety of hardcopy formats and interactive + environments across platforms.""" + homepage = "https://pypi.python.org/pypi/matplotlib" url = "https://pypi.python.org/packages/source/m/matplotlib/matplotlib-1.4.2.tar.gz" - version('1.4.2', '7d22efb6cce475025733c50487bd8898') + version('1.5.1', 'f51847d8692cb63df64cd0bd0304fd20') version('1.4.3', '86af2e3e3c61849ac7576a6f5ca44267') + version('1.4.2', '7d22efb6cce475025733c50487bd8898') - variant('gui', default=False, description='Enable GUI') + variant('gui', default=False, description='Enable GUI') variant('ipython', default=False, description='Enable ipython support') + # Python 2.7, 3.4, or 3.5 extends('python', ignore=r'bin/nosetests.*$|bin/pbr$') - depends_on('py-setuptools', type='build') + # Required dependencies + depends_on('py-numpy@1.6:', type=nolink) + depends_on('py-setuptools', type='build') + depends_on('py-dateutil@1.1:', type=nolink) + depends_on('py-pyparsing', type=nolink) + depends_on('libpng@1.2:') + depends_on('py-pytz', type=nolink) + depends_on('freetype@2.3:') + depends_on('py-cycler@0.9:', type=nolink) + + # Optional GUI framework + depends_on('tk@8.3:', when='+gui') # not 8.6.0 or 8.6.1 + depends_on('qt', when='+gui') depends_on('py-pyside', when='+gui', type=nolink) - depends_on('py-ipython', when='+ipython', type=nolink) - depends_on('py-pyparsing', type=nolink) - depends_on('py-six', type=nolink) - depends_on('py-dateutil', type=nolink) - depends_on('py-pytz', type=nolink) - depends_on('py-nose', type=nolink) - depends_on('py-numpy', type=nolink) - depends_on('py-mock', type=nolink) - depends_on('py-pbr', type=nolink) - depends_on('py-funcsigs', type=nolink) + # TODO: Add more GUI dependencies + # Optional external programs + # ffmpeg/avconv or mencoder + depends_on('ImageMagick') + + # Optional dependencies + depends_on('py-pillow', type=nolink) depends_on('pkg-config', type='build') - depends_on('freetype') - depends_on('qt', when='+gui') - depends_on('bzip2') - depends_on('tcl', when='+gui') - depends_on('tk', when='+gui') - depends_on('qhull') + depends_on('py-ipython', when='+ipython') + + # Testing dependencies + depends_on('py-nose') # type='test' + depends_on('py-mock') # type='test' + + # Required libraries that ship with matplotlib + # depends_on('agg@2.4:') + depends_on('qhull@2012.1:') + # depends_on('ttconv') + depends_on('py-six@1.9.0:', type=nolink) def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('build') + setup_py('install', '--prefix={0}'.format(prefix)) - if str(self.version) in ['1.4.2', '1.4.3']: - # hack to fix configuration file + if '+gui' in spec: + # Set backend in matplotlib configuration file config_file = None for p, d, f in os.walk(prefix.lib): for file in f: if file.find('matplotlibrc') != -1: config_file = join_path(p, 'matplotlibrc') - print config_file - if config_file is None: - raise InstallError('could not find config file') - filter_file(r'backend : pyside', - 'backend : Qt4Agg', - config_file) - filter_file(r'#backend.qt4 : PyQt4', - 'backend.qt4 : PySide', - config_file) + if not config_file: + raise InstallError('Could not find matplotlibrc') + + kwargs = {'ignore_absent': False, 'backup': False, 'string': False} + rc = FileFilter(config_file) + rc.filter('^backend.*', 'backend : Qt4Agg', **kwargs) + rc.filter('^#backend.qt4.*', 'backend.qt4 : PySide', **kwargs) diff --git a/var/spack/repos/builtin/packages/py-prettytable/package.py b/var/spack/repos/builtin/packages/py-prettytable/package.py index cf814733d4..fa1c17ae8c 100644 --- a/var/spack/repos/builtin/packages/py-prettytable/package.py +++ b/var/spack/repos/builtin/packages/py-prettytable/package.py @@ -22,16 +22,15 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## -from spack import depends_on, extends, version -from spack import Package +from spack import * class PyPrettytable(Package): - """ - PrettyTable is a simple Python library designed to make + """PrettyTable is a simple Python library designed to make it quick and easy to represent tabular data in visually - appealing ASCII tables + appealing ASCII tables. """ + homepage = "https://code.google.com/archive/p/prettytable/" url = "https://pypi.python.org/packages/e0/a1/36203205f77ccf98f3c6cf17cf068c972e6458d7e58509ca66da949ca347/prettytable-0.7.2.tar.gz" diff --git a/var/spack/repos/builtin/packages/py-py2cairo/package.py b/var/spack/repos/builtin/packages/py-py2cairo/package.py new file mode 100644 index 0000000000..efc3645745 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-py2cairo/package.py @@ -0,0 +1,44 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyPy2cairo(Package): + """bindings for the Cairo for Python 2, + to be used in Python.""" + + homepage = "https://pypi.python.org/pypi/pycairo" + url = "https://cairographics.org/releases/py2cairo-1.10.0.tar.bz2" + + version('1.10.0', '20337132c4ab06c1146ad384d55372c5') + + extends('python') + depends_on("cairo") + depends_on("pixman") + + def install(self, spec, prefix): + python('waf', 'configure', '--prefix=%s' % prefix) + python('waf', 'build') + python('waf', 'install') diff --git a/var/spack/repos/builtin/packages/py-pygments/package.py b/var/spack/repos/builtin/packages/py-pygments/package.py index 2d22bd9f03..c61b080e14 100644 --- a/var/spack/repos/builtin/packages/py-pygments/package.py +++ b/var/spack/repos/builtin/packages/py-pygments/package.py @@ -27,14 +27,17 @@ from spack import * class PyPygments(Package): """Pygments is a syntax highlighting package written in Python.""" + homepage = "https://pypi.python.org/pypi/pygments" url = "https://pypi.python.org/packages/source/P/Pygments/Pygments-2.0.1.tar.gz" + version('2.1.3', 'ed3fba2467c8afcda4d317e4ef2c6150') version('2.0.1', 'e0daf4c14a4fe5b630da765904de4d6c') version('2.0.2', '238587a1370d62405edabd0794b3ec4a') extends('python') + depends_on('py-setuptools', type='build') def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-pygobject/package.py b/var/spack/repos/builtin/packages/py-pygobject/package.py new file mode 100644 index 0000000000..3af849e758 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-pygobject/package.py @@ -0,0 +1,48 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyPygobject(Package): + """bindings for the GLib, and GObject, + to be used in Python.""" + + homepage = "https://pypi.python.org/pypi/pygobject" + url = "https://pypi.python.org/packages/6d/15/97c8b5ccca2be14cf59a2f79e15e3a82a1c3408a6b76b4107689a8b94846/pygobject-2.28.3.tar.bz2" + + version('2.28.3', 'aa64900b274c4661a5c32e52922977f9') + + extends('python') + depends_on("libffi") + depends_on('glib') + depends_on('py-py2cairo') + depends_on('gobject-introspection') + + patch('pygobject-2.28.6-introspection-1.patch') + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make("install", parallel=False) diff --git a/var/spack/repos/builtin/packages/py-pygobject/pygobject-2.28.6-introspection-1.patch b/var/spack/repos/builtin/packages/py-pygobject/pygobject-2.28.6-introspection-1.patch new file mode 100644 index 0000000000..ef96ba3352 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-pygobject/pygobject-2.28.6-introspection-1.patch @@ -0,0 +1,35 @@ +Submitted By: Andrew Benton <andy@benton.eu.com> +Date: 2012-03-29 +Initial Package Version: 2.28.6 +Upstream Status: not submitted +Origin: me +Description: Fixes compiling with a recent version of gobject-introspection + +--- pygobject-2.28.6/gi/pygi-info.c-orig 2012-03-29 02:27:37.494228732 +0100 ++++ pygobject-2.28.6/gi/pygi-info.c 2012-03-29 02:26:37.735132310 +0100 +@@ -162,9 +162,6 @@ + case GI_INFO_TYPE_CONSTANT: + type = &PyGIConstantInfo_Type; + break; +- case GI_INFO_TYPE_ERROR_DOMAIN: +- type = &PyGIErrorDomainInfo_Type; +- break; + case GI_INFO_TYPE_UNION: + type = &PyGIUnionInfo_Type; + break; +@@ -481,7 +478,6 @@ + case GI_INFO_TYPE_INVALID: + case GI_INFO_TYPE_FUNCTION: + case GI_INFO_TYPE_CONSTANT: +- case GI_INFO_TYPE_ERROR_DOMAIN: + case GI_INFO_TYPE_VALUE: + case GI_INFO_TYPE_SIGNAL: + case GI_INFO_TYPE_PROPERTY: +@@ -860,7 +856,6 @@ + case GI_INFO_TYPE_INVALID: + case GI_INFO_TYPE_FUNCTION: + case GI_INFO_TYPE_CONSTANT: +- case GI_INFO_TYPE_ERROR_DOMAIN: + case GI_INFO_TYPE_VALUE: + case GI_INFO_TYPE_SIGNAL: + case GI_INFO_TYPE_PROPERTY: diff --git a/var/spack/repos/builtin/packages/py-pygtk/package.py b/var/spack/repos/builtin/packages/py-pygtk/package.py new file mode 100644 index 0000000000..ab0a139f02 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-pygtk/package.py @@ -0,0 +1,46 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PyPygtk(Package): + """bindings for the Gtk in Python""" + homepage = "http://www.pygtk.org/" + url = "http://ftp.gnome.org/pub/GNOME/sources/pygtk/2.24/pygtk-2.24.0.tar.gz" + + version('2.24.0', 'd27c7f245a9e027f6b6cd9acb7468e36') + + extends('python') + depends_on("libffi") + depends_on('cairo') + depends_on('glib') + depends_on('gtkplus') + depends_on('py-pygobject') + depends_on('py-py2cairo') + + def install(self, spec, prefix): + configure("--prefix=%s" % prefix) + make() + make("install", parallel=False) diff --git a/var/spack/repos/builtin/packages/py-pyside/package.py b/var/spack/repos/builtin/packages/py-pyside/package.py index 1cb3e4745f..e575864fab 100644 --- a/var/spack/repos/builtin/packages/py-pyside/package.py +++ b/var/spack/repos/builtin/packages/py-pyside/package.py @@ -31,13 +31,16 @@ class PyPyside(Package): homepage = "https://pypi.python.org/pypi/pyside" url = "https://pypi.python.org/packages/source/P/PySide/PySide-1.2.2.tar.gz" - version('1.2.2', 'c45bc400c8a86d6b35f34c29e379e44d') + version('1.2.4', '3cb7174c13bd45e3e8f77638926cb8c0') # rpath problems + version('1.2.2', 'c45bc400c8a86d6b35f34c29e379e44d', preferred=True) depends_on('cmake', type='build') extends('python') depends_on('py-setuptools', type='build') - depends_on('qt@:4') + depends_on('qt@4.5:4.9') + depends_on('libxml2@2.6.32:') + depends_on('libxslt@1.1.19:') def patch(self): """Undo PySide RPATH handling and add Spack RPATH.""" @@ -58,12 +61,23 @@ class PyPyside(Package): # PySide tries to patch ELF files to remove RPATHs # Disable this and go with the one we set. - filter_file( - r'^\s*rpath_cmd\(pyside_path, srcpath\)', - r'#rpath_cmd(pyside_path, srcpath)', - 'pyside_postinstall.py') + if self.spec.satisfies('@1.2.4:'): + rpath_file = 'setup.py' + else: + rpath_file = 'pyside_postinstall.py' + + filter_file(r'(^\s*)(rpath_cmd\(.*\))', r'\1#\2', rpath_file) + + # TODO: rpath handling for PySide 1.2.4 still doesn't work. + # PySide can't find the Shiboken library, even though it comes + # bundled with it and is installed in the same directory. + + # PySide does not provide official support for + # Python 3.5, but it should work fine + filter_file("'Programming Language :: Python :: 3.4'", + "'Programming Language :: Python :: 3.4',\r\n " + "'Programming Language :: Python :: 3.5'", + "setup.py") def install(self, spec, prefix): - python('setup.py', 'install', - '--prefix=%s' % prefix, - '--jobs=%s' % make_jobs) + setup_py('install', '--prefix=%s' % prefix, '--jobs=%s' % make_jobs) diff --git a/var/spack/repos/builtin/packages/py-pytz/package.py b/var/spack/repos/builtin/packages/py-pytz/package.py index 96f686d591..486b86a467 100644 --- a/var/spack/repos/builtin/packages/py-pytz/package.py +++ b/var/spack/repos/builtin/packages/py-pytz/package.py @@ -27,14 +27,19 @@ from spack import * class PyPytz(Package): """World timezone definitions, modern and historical.""" + homepage = "https://pypi.python.org/pypi/pytz" url = "https://pypi.python.org/packages/source/p/pytz/pytz-2014.10.tar.gz" + version('2016.6.1', 'b6c28a3b968bc1d8badfb61b93874e03', + url="https://pypi.python.org/packages/5d/8e/6635d8f3f9f48c03bb925fab543383089858271f9cfd1216b83247e8df94/pytz-2016.6.1.tar.gz") version('2014.10', 'eb1cb941a20c5b751352c52486aa1dd7') version('2015.4', '417a47b1c432d90333e42084a605d3d8') version('2016.3', 'abae92c3301b27bd8a9f56b14f52cb29') extends('python') + depends_on('py-setuptools', type='build') + def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-setuptools/package.py b/var/spack/repos/builtin/packages/py-setuptools/package.py index 08d5e5d552..d696fdf776 100644 --- a/var/spack/repos/builtin/packages/py-setuptools/package.py +++ b/var/spack/repos/builtin/packages/py-setuptools/package.py @@ -32,6 +32,8 @@ class PySetuptools(Package): homepage = "https://pypi.python.org/pypi/setuptools" url = "https://pypi.python.org/packages/source/s/setuptools/setuptools-11.3.tar.gz" + version('25.2.0', 'a0dbb65889c46214c691f6c516cf959c', + url="https://pypi.python.org/packages/9f/32/81c324675725d78e7f6da777483a3453611a427db0145dfb878940469692/setuptools-25.2.0.tar.gz") version('20.7.0', '5d12b39bf3e75e80fdce54e44b255615') version('20.6.7', '45d6110f3ec14924e44c33411db64fe6') version('20.5', 'fadc1e1123ddbe31006e5e43e927362b') @@ -43,4 +45,4 @@ class PySetuptools(Package): extends('python') def install(self, spec, prefix): - setup_py('install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-six/package.py b/var/spack/repos/builtin/packages/py-six/package.py index da0c7aa003..e7b7177586 100644 --- a/var/spack/repos/builtin/packages/py-six/package.py +++ b/var/spack/repos/builtin/packages/py-six/package.py @@ -27,14 +27,16 @@ from spack import * class PySix(Package): """Python 2 and 3 compatibility utilities.""" + homepage = "https://pypi.python.org/pypi/six" url = "https://pypi.python.org/packages/source/s/six/six-1.9.0.tar.gz" - version('1.9.0', '476881ef4012262dfc8adc645ee786c4') version('1.10.0', '34eed507548117b2ab523ab14b2f8b55') + version('1.9.0', '476881ef4012262dfc8adc645ee786c4') extends('python') + depends_on('py-setuptools', type='build') def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-snowballstemmer/package.py b/var/spack/repos/builtin/packages/py-snowballstemmer/package.py new file mode 100644 index 0000000000..44c0548932 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-snowballstemmer/package.py @@ -0,0 +1,40 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PySnowballstemmer(Package): + """This package provides 16 stemmer algorithms (15 + Poerter + English stemmer) generated from Snowball algorithms.""" + + homepage = "https://pypi.python.org/pypi/snowballstemmer" + url = "https://pypi.python.org/packages/source/s/snowballstemmer/snowballstemmer-1.2.1.tar.gz" + + version('1.2.1', '643b019667a708a922172e33a99bf2fa') + + extends('python') + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-sphinx-rtd-theme/package.py b/var/spack/repos/builtin/packages/py-sphinx-rtd-theme/package.py new file mode 100644 index 0000000000..9c57628e2c --- /dev/null +++ b/var/spack/repos/builtin/packages/py-sphinx-rtd-theme/package.py @@ -0,0 +1,42 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class PySphinxRtdTheme(Package): + """ReadTheDocs.org theme for Sphinx.""" + + homepage = "https://pypi.python.org/pypi/sphinx_rtd_theme" + url = "https://pypi.python.org/packages/source/s/sphinx_rtd_theme/sphinx_rtd_theme-0.1.10a0.tar.gz" + + version('0.1.10a0', '83bd95cae55aa8b773a8cc3a41094282', + url="https://pypi.python.org/packages/da/6b/1b75f13d8aa3333f19c6cdf1f0bc9f52ea739cae464fbee050307c121857/sphinx_rtd_theme-0.1.10a0.tar.gz") + + extends('python') + + depends_on('py-setuptools', type='build') + + def install(self, spec, prefix): + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-sphinx/package.py b/var/spack/repos/builtin/packages/py-sphinx/package.py index 2295a6a0c3..923962a2dc 100644 --- a/var/spack/repos/builtin/packages/py-sphinx/package.py +++ b/var/spack/repos/builtin/packages/py-sphinx/package.py @@ -30,9 +30,25 @@ class PySphinx(Package): homepage = "http://sphinx-doc.org" url = "https://pypi.python.org/packages/source/S/Sphinx/Sphinx-1.3.1.tar.gz" + version('1.4.5', '5c2cd2dac45dfa6123d067e32a89e89a', + url='https://pypi.python.org/packages/8b/78/eeea2b837f911cdc301f5f05163f9729a2381cadd03ccf35b25afe816c90/Sphinx-1.4.5.tar.gz') version('1.3.1', '8786a194acf9673464c5455b11fd4332') - extends('python') + extends('python', ignore='bin/(pybabel|pygmentize)') + + # Most Python packages only require py-setuptools as a build dependency. + # However, py-sphinx requires py-setuptools during runtime as well. + depends_on('py-setuptools', type=nolink) + + depends_on('py-six@1.4:', type=nolink) + depends_on('py-jinja2@2.3:', type=nolink) + depends_on('py-pygments@2.0:', type=nolink) + depends_on('py-docutils@0.11:', type=nolink) + depends_on('py-snowballstemmer@1.1:', type=nolink) + depends_on('py-babel@1.3:', type=nolink) # not 2.0 + depends_on('py-alabaster@0.7:', type=nolink) + depends_on('py-imagesize', when='@1.4:', type=nolink) + depends_on('py-sphinx-rtd-theme@0.1:', type=nolink) # optional as of 1.4 def install(self, spec, prefix): - python('setup.py', 'install', '--prefix=%s' % prefix) + setup_py('install', '--prefix={0}'.format(prefix)) diff --git a/var/spack/repos/builtin/packages/py-tuiview/package.py b/var/spack/repos/builtin/packages/py-tuiview/package.py index 672a3ee587..5caf3ff143 100644 --- a/var/spack/repos/builtin/packages/py-tuiview/package.py +++ b/var/spack/repos/builtin/packages/py-tuiview/package.py @@ -26,10 +26,10 @@ from spack import * class PyTuiview(Package): + """TuiView is a lightweight raster GIS with powerful raster attribute + table manipulation abilities. """ - TuiView is a lightweight raster GIS with powerful raster attribute - table manipulation abilities. - """ + homepage = "https://bitbucket.org/chchrsc/tuiview" url = "https://bitbucket.org/chchrsc/tuiview/get/tuiview-1.1.7.tar.gz" diff --git a/var/spack/repos/builtin/packages/python/package.py b/var/spack/repos/builtin/packages/python/package.py index c4e6754969..57783b0542 100644 --- a/var/spack/repos/builtin/packages/python/package.py +++ b/var/spack/repos/builtin/packages/python/package.py @@ -133,6 +133,8 @@ class Python(Package): # TODO: Once better testing support is integrated, add the following tests # https://wiki.python.org/moin/TkInter # + # Note: Only works if ForwardX11Trusted is enabled, i.e. `ssh -Y` + # # if '+tk' in spec: # env['TK_LIBRARY'] = join_path(spec['tk'].prefix.lib, # 'tk{0}'.format(spec['tk'].version.up_to(2))) diff --git a/var/spack/repos/builtin/packages/qhull/package.py b/var/spack/repos/builtin/packages/qhull/package.py index 2733d8b652..462a681ad9 100644 --- a/var/spack/repos/builtin/packages/qhull/package.py +++ b/var/spack/repos/builtin/packages/qhull/package.py @@ -37,16 +37,13 @@ class Qhull(Package): homepage = "http://www.qhull.org" - version('7.2.0', 'e6270733a826a6a7c32b796e005ec3dc', + version('2015.2', 'e6270733a826a6a7c32b796e005ec3dc', url="http://www.qhull.org/download/qhull-2015-src-7.2.0.tgz") - version('1.0', 'd0f978c0d8dfb2e919caefa56ea2953c', + version('2012.1', 'd0f978c0d8dfb2e919caefa56ea2953c', url="http://www.qhull.org/download/qhull-2012.1-src.tgz") - # https://github.com/qhull/qhull/pull/5 - patch('qhull-iterator.patch', when='@1.0') - - depends_on('cmake', type='build') + depends_on('cmake@2.6:', type='build') def install(self, spec, prefix): with working_dir('spack-build', create=True): diff --git a/var/spack/repos/builtin/packages/qhull/qhull-iterator.patch b/var/spack/repos/builtin/packages/qhull/qhull-iterator.patch deleted file mode 100644 index 88e931d84f..0000000000 --- a/var/spack/repos/builtin/packages/qhull/qhull-iterator.patch +++ /dev/null @@ -1,45 +0,0 @@ -From 93f4b306c54bb5be7724dcc19c6e747b62ac76dd Mon Sep 17 00:00:00 2001 -From: Ben Boeckel <mathstuf@gmail.com> -Date: Thu, 28 May 2015 11:12:25 -0400 -Subject: [PATCH] iterator: use the header - -Standard libraries are doing funky things with inline namespaces which -make these declarations impossible to get right. Just include the -header. ---- - src/libqhullcpp/QhullIterator.h | 3 +-- - src/libqhullcpp/QhullLinkedList.h | 5 +---- - 2 files changed, 2 insertions(+), 6 deletions(-) - -diff --git a/src/libqhullcpp/QhullIterator.h b/src/libqhullcpp/QhullIterator.h -index 9dde894..49f3a3b 100644 ---- a/src/libqhullcpp/QhullIterator.h -+++ b/src/libqhullcpp/QhullIterator.h -@@ -14,10 +14,9 @@ extern "C" { - } - - #include <assert.h> -+#include <iterator> - #include <string> - #include <vector> --//! Avoid dependence on <iterator> --namespace std { struct bidirectional_iterator_tag; struct random_access_iterator_tag; } - - namespace orgQhull { - -diff --git a/src/libqhullcpp/QhullLinkedList.h b/src/libqhullcpp/QhullLinkedList.h -index d828ac6..00b9008 100644 ---- a/src/libqhullcpp/QhullLinkedList.h -+++ b/src/libqhullcpp/QhullLinkedList.h -@@ -9,10 +9,7 @@ - #ifndef QHULLLINKEDLIST_H - #define QHULLLINKEDLIST_H - --namespace std { -- struct bidirectional_iterator_tag; -- struct random_access_iterator_tag; --}//std -+#include <iterator> - - #include "QhullError.h" - extern "C" { diff --git a/var/spack/repos/builtin/packages/qt-creator/package.py b/var/spack/repos/builtin/packages/qt-creator/package.py new file mode 100644 index 0000000000..347cf4d6ee --- /dev/null +++ b/var/spack/repos/builtin/packages/qt-creator/package.py @@ -0,0 +1,46 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * +import os + + +class QtCreator(Package): + """The Qt Creator IDE.""" + homepage = 'https://www.qt.io/ide/' + url = 'http://download.qt.io/official_releases/qtcreator/4.1/4.1.0/qt-creator-opensource-src-4.1.0.tar.gz' + + list_url = 'http://download.qt.io/official_releases/qtcreator/' + list_depth = 3 + + version('4.1.0', '657727e4209befa4bf5889dff62d9e0a') + + depends_on("qt") + + def install(self, spec, prefix): + os.environ['INSTALL_ROOT'] = self.prefix + qmake = which('qmake') + qmake('-r') + make() + make("install") diff --git a/var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch b/var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch new file mode 100644 index 0000000000..e6a27d5fab --- /dev/null +++ b/var/spack/repos/builtin/packages/qt/btn_trigger_happy.patch @@ -0,0 +1,17 @@ +--- a/qtgamepad/src/plugins/gamepads/evdev/qevdevgamepadbackend.cpp 2016-08-08 11:34:44.517184658 -0500 ++++ b/qtgamepad/src/plugins/gamepads/evdev/qevdevgamepadbackend.cpp 2016-08-08 11:36:42.371995567 -0500 +@@ -262,10 +262,10 @@ + m_buttonsMap[BTN_TR2] = QGamepadManager::ButtonR2; + m_buttonsMap[BTN_THUMB] = m_buttonsMap[BTN_THUMBL] = QGamepadManager::ButtonL3; + m_buttonsMap[BTN_THUMBR] = QGamepadManager::ButtonR3; +- m_buttonsMap[BTN_TRIGGER_HAPPY1] = QGamepadManager::ButtonLeft; +- m_buttonsMap[BTN_TRIGGER_HAPPY2] = QGamepadManager::ButtonRight; +- m_buttonsMap[BTN_TRIGGER_HAPPY3] = QGamepadManager::ButtonUp; +- m_buttonsMap[BTN_TRIGGER_HAPPY4] = QGamepadManager::ButtonDown; ++ m_buttonsMap[0x2c0] = QGamepadManager::ButtonLeft; ++ m_buttonsMap[0x2c1] = QGamepadManager::ButtonRight; ++ m_buttonsMap[0x2c2] = QGamepadManager::ButtonUp; ++ m_buttonsMap[0x2c3] = QGamepadManager::ButtonDown; + + if (m_productId) + m_backend->saveSettings(m_productId, QVariant()); diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py index e496a3e4d5..436702fa4e 100644 --- a/var/spack/repos/builtin/packages/qt/package.py +++ b/var/spack/repos/builtin/packages/qt/package.py @@ -29,7 +29,11 @@ import os class Qt(Package): """Qt is a comprehensive cross-platform C++ application framework.""" homepage = 'http://qt.io' + url = 'http://download.qt.io/archive/qt/5.7/5.7.0/single/qt-everywhere-opensource-src-5.7.0.tar.gz' + list_url = 'http://download.qt.io/archive/qt/' + list_depth = 4 + version('5.7.0', '9a46cce61fc64c20c3ac0a0e0fa41b42') version('5.5.1', '59f0216819152b77536cf660b015d784') version('5.4.2', 'fa1c4d819b401b267eb246a543a63ea5') version('5.4.0', 'e8654e4b37dd98039ba20da7a53877e6') @@ -40,17 +44,18 @@ class Qt(Package): # Add patch for compile issues with qt3 found with use in the # OpenSpeedShop project - variant('krellpatch', default=False, - description="Build with openspeedshop based patch.") + variant('krellpatch', default=False, description="Build with openspeedshop based patch.") variant('mesa', default=False, description="Depend on mesa.") variant('gtk', default=False, description="Build with gtkplus.") patch('qt3krell.patch', when='@3.3.8b+krellpatch') + # https://github.com/xboxdrv/xboxdrv/issues/188 + patch('btn_trigger_happy.patch', when='@5.7.0:') + # Use system openssl for security. # depends_on("openssl") - depends_on("glib") depends_on("gtkplus", when='+gtk') depends_on("libxml2") depends_on("zlib") @@ -65,7 +70,7 @@ class Qt(Package): # depends_on("gperf") # depends_on("flex", type='build') # depends_on("bison", type='build') - # depends_on("ruby") + # depends_on("ruby", type='build') # depends_on("icu4c") # OpenGL hardware acceleration @@ -73,29 +78,33 @@ class Qt(Package): depends_on("libxcb") def url_for_version(self, version): - url = "http://download.qt.io/archive/qt/" + # URL keeps getting more complicated with every release + url = self.list_url + + if version >= Version('4.0'): + url += version.up_to(2) + '/' + else: + url += version.up_to(1) + '/' + + if version >= Version('4.8'): + url += str(version) + '/' if version >= Version('5'): - url += "%s/%s/single/qt-everywhere-opensource-src-%s.tar.gz" % \ - (version.up_to(2), version, version) - elif version >= Version('4.8'): - url += "%s/%s/qt-everywhere-opensource-src-%s.tar.gz" % \ - (version.up_to(2), version, version) - elif version >= Version('4.6'): - url += "%s/qt-everywhere-opensource-src-%s.tar.gz" % \ - (version.up_to(2), version) - elif version >= Version('4.0'): - url += "%s/qt-x11-opensource-src-%s.tar.gz" % \ - (version.up_to(2), version) - elif version >= Version('3'): - url += "%s/qt-x11-free-%s.tar.gz" % \ - (version.up_to(1), version) + url += 'single/' + + url += 'qt-' + + if version >= Version('4.6'): + url += 'everywhere-' elif version >= Version('2.1'): - url += "%s/qt-x11-%s.tar.gz" % \ - (version.up_to(1), version) - else: - url += "%s/qt-%s.tar.gz" % \ - (version.up_to(1), version) + url += 'x11-' + + if version >= Version('4.0'): + url += 'opensource-src-' + elif version >= Version('3'): + url += 'free-' + + url += str(version) + '.tar.gz' return url @@ -107,27 +116,34 @@ class Qt(Package): def patch(self): if self.spec.satisfies('@4'): - qmake_conf = 'mkspecs/common/g++-base.conf' - qmake_unix_conf = 'mkspecs/common/g++-unix.conf' - elif self.spec.satisfies('@5'): - qmake_conf = 'qtbase/mkspecs/common/g++-base.conf' - qmake_unix_conf = 'qtbase/mkspecs/common/g++-unix.conf' - else: - return - - # Fix qmake compilers in the default mkspec - filter_file(r'^QMAKE_COMPILER *=.*$', - 'QMAKE_COMPILER = cc', qmake_conf) - filter_file(r'^QMAKE_CC *=.*$', - 'QMAKE_CC = cc', qmake_conf) - filter_file(r'^QMAKE_CXX *=.*$', - 'QMAKE_CXX = c++', qmake_conf) - filter_file(r'^QMAKE_LFLAGS_NOUNDEF *\+?=.*$', - 'QMAKE_LFLAGS_NOUNDEF =', qmake_unix_conf) + # Fix qmake compilers in the default mkspec + filter_file('^QMAKE_CC .*', 'QMAKE_CC = cc', + 'mkspecs/common/g++-base.conf') + filter_file('^QMAKE_CXX .*', 'QMAKE_CXX = c++', + 'mkspecs/common/g++-base.conf') + + # Necessary to build with GCC 6 and other modern compilers + # http://stackoverflow.com/questions/10354371/ + filter_file('(^QMAKE_CXXFLAGS .*)', r'\1 -std=gnu++98', + 'mkspecs/common/gcc-base.conf') + + filter_file('^QMAKE_LFLAGS_NOUNDEF .*', 'QMAKE_LFLAGS_NOUNDEF = ', + 'mkspecs/common/g++-unix.conf') + elif self.spec.satisfies('@5:'): + # Fix qmake compilers in the default mkspec + filter_file('^QMAKE_COMPILER .*', 'QMAKE_COMPILER = cc', + 'qtbase/mkspecs/common/g++-base.conf') + filter_file('^QMAKE_CC .*', 'QMAKE_CC = cc', + 'qtbase/mkspecs/common/g++-base.conf') + filter_file('^QMAKE_CXX .*', 'QMAKE_CXX = c++', + 'qtbase/mkspecs/common/g++-base.conf') + + filter_file('^QMAKE_LFLAGS_NOUNDEF .*', 'QMAKE_LFLAGS_NOUNDEF = ', + 'qtbase/mkspecs/common/g++-unix.conf') @property def common_config_args(self): - config_args = [ + return [ '-prefix', self.prefix, '-v', '-opensource', @@ -144,19 +160,12 @@ class Qt(Package): '-no-nis' ] - if '+gtk' in self.spec: - config_args.append('-gtkstyle') - else: - config_args.append('-no-gtkstyle') - - return config_args - # Don't disable all the database drivers, but should # really get them into spack at some point. @when('@3') def configure(self): - # An user report that this was necessary to link Qt3 on ubuntu + # A user reported that this was necessary to link Qt3 on ubuntu os.environ['LD_LIBRARY_PATH'] = os.getcwd() + '/lib' configure('-prefix', self.prefix, '-v', @@ -169,18 +178,27 @@ class Qt(Package): def configure(self): configure('-fast', '-no-webkit', + '{0}-gtkstyle'.format('' if '+gtk' in self.spec else '-no'), *self.common_config_args) - @when('@5') + @when('@5.0:5.6') def configure(self): configure('-no-eglfs', '-no-directfb', '-qt-xcb', - # If someone wants to get a webkit build working, be my - # guest! + '{0}-gtkstyle'.format('' if '+gtk' in self.spec else '-no'), '-skip', 'qtwebkit', *self.common_config_args) + @when('@5.7:') + def configure(self): + configure('-no-eglfs', + '-no-directfb', + '-qt-xcb', + '{0}-gtk'.format('' if '+gtk' in self.spec else '-no'), + '-skip', 'webengine', + *self.common_config_args) + def install(self, spec, prefix): self.configure() make() diff --git a/var/spack/repos/builtin/packages/qthreads/package.py b/var/spack/repos/builtin/packages/qthreads/package.py index 2eaff0a240..8d5cc87062 100644 --- a/var/spack/repos/builtin/packages/qthreads/package.py +++ b/var/spack/repos/builtin/packages/qthreads/package.py @@ -37,16 +37,32 @@ class Qthreads(Package): either full or empty, and a thread can wait for any word to attain either state.""" homepage = "http://www.cs.sandia.gov/qthreads/" - url = "https://qthreads.googlecode.com/files/qthread-1.10.tar.bz2" - version('1.10', '5af8c8bbe88c2a6d45361643780d1671') + # Google Code has stopped serving tarballs + # We assume the tarballs will soon be available on Github instead + # url = "https://qthreads.googlecode.com/files/qthread-1.10.tar.bz2" + # version('1.10', '5af8c8bbe88c2a6d45361643780d1671') - patch("ldflags.patch") + # Temporarily install from a git branch + url = "https://github.com/Qthreads/qthreads" + version("1.10", + git="https://github.com/Qthreads/qthreads", + branch="release-1.10") + + # patch("ldflags.patch") patch("restrict.patch") patch("trap.patch") + depends_on("autoconf", type="build") + depends_on("automake", type="build") + depends_on("hwloc") + def install(self, spec, prefix): + autogen = Executable("./autogen.sh") + autogen() configure("--prefix=%s" % prefix, - "--enable-guard-pages") + "--enable-guard-pages", + "--with-topology=hwloc", + "--with-hwloc=%s" % spec["hwloc"].prefix) make() make("install") diff --git a/var/spack/repos/builtin/packages/r-datatable/package.py b/var/spack/repos/builtin/packages/r-datatable/package.py index 8b50643341..fb0b2f1053 100644 --- a/var/spack/repos/builtin/packages/r-datatable/package.py +++ b/var/spack/repos/builtin/packages/r-datatable/package.py @@ -39,7 +39,7 @@ class RDatatable(Package): extends('R') - depends_on('r-chron') + depends_on('r-chron', type='nolink') def install(self, spec, prefix): R('CMD', 'INSTALL', '--library={0}'.format(self.module.r_lib_dir), diff --git a/var/spack/repos/builtin/packages/raja/package.py b/var/spack/repos/builtin/packages/raja/package.py index e9db4b4fc8..dccf9a581c 100644 --- a/var/spack/repos/builtin/packages/raja/package.py +++ b/var/spack/repos/builtin/packages/raja/package.py @@ -32,6 +32,7 @@ class Raja(Package): version('git', git='https://github.com/LLNL/RAJA.git', branch="master") def install(self, spec, prefix): - cmake('.', *std_cmake_args) - make() - make('install') + with working_dir('build', create=True): + cmake('..', *std_cmake_args) + make() + make('install') diff --git a/var/spack/repos/builtin/packages/sbt/package.py b/var/spack/repos/builtin/packages/sbt/package.py new file mode 100644 index 0000000000..0d675ef8ff --- /dev/null +++ b/var/spack/repos/builtin/packages/sbt/package.py @@ -0,0 +1,18 @@ +from spack import * +import shutil + + +class Sbt(Package): + """Scala Build Tool""" + + homepage = "http://http://www.scala-sbt.org" + url = "http://http://www.scala-sbt.org/download.html" + + version('0.13.12', 'cec3071d46ef13334c8097cc3467ff28', + url='https://dl.bintray.com/sbt/native-packages/sbt/0.13.12/sbt-0.13.12.tgz') + + depends_on('jdk') + + def install(self, spec, prefix): + shutil.copytree('bin', join_path(prefix, 'bin'), symlinks=True) + shutil.copytree('conf', join_path(prefix, 'conf'), symlinks=True) diff --git a/var/spack/repos/builtin/packages/scorep/package.py b/var/spack/repos/builtin/packages/scorep/package.py index d40e08740f..e0f7972304 100644 --- a/var/spack/repos/builtin/packages/scorep/package.py +++ b/var/spack/repos/builtin/packages/scorep/package.py @@ -22,15 +22,13 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * class Scorep(Package): - """ - The Score-P measurement infrastructure is a highly scalable and easy-to-use - tool suite for profiling, event tracing, and online analysis of HPC - applications. + """The Score-P measurement infrastructure is a highly scalable and + easy-to-use tool suite for profiling, event tracing, and online analysis + of HPC applications. """ homepage = "http://www.vi-hps.org/projects/score-p" diff --git a/var/spack/repos/builtin/packages/screen/package.py b/var/spack/repos/builtin/packages/screen/package.py index 17335603e6..7edfb44a4d 100644 --- a/var/spack/repos/builtin/packages/screen/package.py +++ b/var/spack/repos/builtin/packages/screen/package.py @@ -26,8 +26,7 @@ from spack import * class Screen(Package): - """ - Screen is a full-screen window manager that multiplexes a physical + """Screen is a full-screen window manager that multiplexes a physical terminal between several processes, typically interactive shells. """ diff --git a/var/spack/repos/builtin/packages/stat/package.py b/var/spack/repos/builtin/packages/stat/package.py index ec2fae5e9b..8c4663c524 100644 --- a/var/spack/repos/builtin/packages/stat/package.py +++ b/var/spack/repos/builtin/packages/stat/package.py @@ -27,22 +27,36 @@ from spack import * class Stat(Package): """Library to create, manipulate, and export graphs Graphlib.""" + homepage = "http://paradyn.org/STAT/STAT.html" url = "https://github.com/lee218llnl/stat/archive/v2.0.0.tar.gz" version('2.2.0', '26bd69dd57a15afdd5d0ebdb0b7fb6fc') version('2.1.0', 'ece26beaf057aa9134d62adcdda1ba91') version('2.0.0', 'c7494210b0ba26b577171b92838e1a9b') + version('3.0.0b', '8851912ba40e31cf7be6dde3be8e702c', + url='https://github.com/LLNL/STAT/files/427762/STAT-3.0.0b.tar.gz') + # TODO: dysect requires Dyninst patch for version 3.0.0b variant('dysect', default=False, description="enable DySectAPI") + variant('examples', default=False, description="enable examples") + depends_on('autoconf', type='build') + depends_on('automake', type='build') + depends_on('libtool', type='build') depends_on('libelf') depends_on('libdwarf') - depends_on('dyninst') - depends_on('graphlib') + depends_on('dyninst', when='~dysect') + depends_on('dyninst@8.2.1+stat_dysect', when='+dysect') + depends_on('graphlib@2.0.0', when='@2.0.0:2.2.0') + depends_on('graphlib@3.0.0', when='@3:') depends_on('graphviz', type=alldeps) depends_on('launchmon') depends_on('mrnet') + depends_on('python') + depends_on('py-pygtk') + depends_on('swig') + depends_on('mpi', when='+examples') patch('configure_mpicxx.patch', when='@2.1.0') @@ -50,8 +64,6 @@ class Stat(Package): configure_args = [ "--enable-gui", "--prefix=%s" % prefix, - # Examples require MPI: avoid this dependency. - "--disable-examples", "--with-launchmon=%s" % spec['launchmon'].prefix, "--with-mrnet=%s" % spec['mrnet'].prefix, "--with-graphlib=%s" % spec['graphlib'].prefix, @@ -60,7 +72,8 @@ class Stat(Package): ] if '+dysect' in spec: configure_args.append('--enable-dysectapi') + if '~examples' in spec: + configure_args.append('--disable-examples') configure(*configure_args) - make(parallel=False) make("install") diff --git a/var/spack/repos/builtin/packages/superlu-dist/package.py b/var/spack/repos/builtin/packages/superlu-dist/package.py index 4b3354e379..85b7f689d0 100644 --- a/var/spack/repos/builtin/packages/superlu-dist/package.py +++ b/var/spack/repos/builtin/packages/superlu-dist/package.py @@ -30,13 +30,14 @@ class SuperluDist(Package): """A general purpose library for the direct solution of large, sparse, nonsymmetric systems of linear equations on high performance machines.""" homepage = "http://crd-legacy.lbl.gov/~xiaoye/SuperLU/" - url = "http://crd-legacy.lbl.gov/~xiaoye/SuperLU/superlu_dist_4.1.tar.gz" + url = "http://crd-legacy.lbl.gov/~xiaoye/SuperLU/superlu_dist_4.1.tar.gz" version('5.0.0', '2b53baf1b0ddbd9fcf724992577f0670') version('4.3', 'ee66c84e37b4f7cc557771ccc3dc43ae') version('4.2', 'ae9fafae161f775fbac6eba11e530a65') version('4.1', '4edee38cc29f687bd0c8eb361096a455') version('4.0', 'c0b98b611df227ae050bc1635c6940e0') + version('3.3', 'f4805659157d93a962500902c219046b') depends_on('mpi') depends_on('blas') @@ -61,14 +62,13 @@ class SuperluDist(Package): 'ARCH = ar', 'ARCHFLAGS = cr', 'RANLIB = true', - 'CC = %s' % spec['mpi'].mpicc, - 'CFLAGS = -fPIC -std=c99 -O2 -I%s -I%s' % - (spec['parmetis'].prefix.include, - spec['metis'].prefix.include), + 'CC = {0}'.format(self.spec['mpi'].mpicc), + 'CFLAGS = -fPIC -std=c99 -O2 -I%s -I%s' % ( + spec['parmetis'].prefix.include, spec['metis'].prefix.include), 'NOOPTS = -fPIC -std=c99', - 'FORTRAN = %s' % spec['mpi'].mpif77, + 'FORTRAN = {0}'.format(self.spec['mpi'].mpif77), 'F90FLAGS = -O2', - 'LOADER = %s' % spec['mpi'].mpif77, + 'LOADER = {0}'.format(self.spec['mpi'].mpif77), 'LOADOPTS =', 'CDEFS = -DAdd_' ]) diff --git a/var/spack/repos/builtin/packages/swiftsim/package.py b/var/spack/repos/builtin/packages/swiftsim/package.py index 636aa26bd2..c591c48d19 100644 --- a/var/spack/repos/builtin/packages/swiftsim/package.py +++ b/var/spack/repos/builtin/packages/swiftsim/package.py @@ -22,15 +22,12 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * - import llnl.util.tty as tty class Swiftsim(Package): - """ - SPH With Inter-dependent Fine-grained Tasking (SWIFT) provides + """SPH With Inter-dependent Fine-grained Tasking (SWIFT) provides astrophysicists with a state of the art framework to perform particle based simulations. """ diff --git a/var/spack/repos/builtin/packages/sympol/lrs_mp_close.patch b/var/spack/repos/builtin/packages/sympol/lrs_mp_close.patch new file mode 100644 index 0000000000..503a61ff65 --- /dev/null +++ b/var/spack/repos/builtin/packages/sympol/lrs_mp_close.patch @@ -0,0 +1,10 @@ +--- old/sympol/raycomputationlrs.cpp ++++ new/sympol/raycomputationlrs.cpp +@@ -66,7 +66,6 @@ + return true; + } + +- lrs_mp_close(); + + if (RayComputationLRS::ms_fIn != NULL) { + if (std::fclose(RayComputationLRS::ms_fIn)) { diff --git a/var/spack/repos/builtin/packages/sympol/package.py b/var/spack/repos/builtin/packages/sympol/package.py new file mode 100644 index 0000000000..7ce4995f03 --- /dev/null +++ b/var/spack/repos/builtin/packages/sympol/package.py @@ -0,0 +1,48 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Sympol(Package): + """SymPol is a C++ tool to work with symmetric polyhedra""" + homepage = "http://www.math.uni-rostock.de/~rehn/software/sympol.html" + url = "http://www.math.uni-rostock.de/~rehn/software/sympol-0.1.8.tar.gz" + + version('0.1.8', '7cba1997f8532c754cb7259bf70caacb') + + depends_on("cmake", type='build') + + depends_on("bliss") + depends_on("boost") + depends_on("gmp") + depends_on("lrslib") + + patch("lrs_mp_close.patch") + + def install(self, spec, prefix): + cmake(".", *std_cmake_args) + make() + make("install") diff --git a/var/spack/repos/builtin/packages/tau/package.py b/var/spack/repos/builtin/packages/tau/package.py index a77df8d37c..1801b41c37 100644 --- a/var/spack/repos/builtin/packages/tau/package.py +++ b/var/spack/repos/builtin/packages/tau/package.py @@ -22,21 +22,18 @@ # License along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## - from spack import * - import os import os.path - from llnl.util.filesystem import join_path class Tau(Package): - """ - A portable profiling and tracing toolkit for performance + """A portable profiling and tracing toolkit for performance analysis of parallel programs written in Fortran, C, C++, UPC, Java, Python. """ + homepage = "http://www.cs.uoregon.edu/research/tau" url = "https://www.cs.uoregon.edu/research/tau/tau_releases/tau-2.25.tar.gz" diff --git a/var/spack/repos/builtin/packages/texlive/package.py b/var/spack/repos/builtin/packages/texlive/package.py index 64158e74cb..9b947787d2 100644 --- a/var/spack/repos/builtin/packages/texlive/package.py +++ b/var/spack/repos/builtin/packages/texlive/package.py @@ -47,7 +47,7 @@ class Texlive(Package): variant('scheme', default="small", description='Package subset to install (e.g. full, small, basic)') - depends_on('perl') + depends_on('perl', type='build') def install(self, spec, prefix): env = os.environ diff --git a/var/spack/repos/builtin/packages/trilinos/package.py b/var/spack/repos/builtin/packages/trilinos/package.py index d39e45f054..3a88f67340 100644 --- a/var/spack/repos/builtin/packages/trilinos/package.py +++ b/var/spack/repos/builtin/packages/trilinos/package.py @@ -43,18 +43,22 @@ class Trilinos(Package): A unique design feature of Trilinos is its focus on packages. """ homepage = "https://trilinos.org/" - url = "http://trilinos.csbsju.edu/download/files/trilinos-12.2.1-Source.tar.gz" + base_url = "https://github.com/trilinos/Trilinos/archive" - version('12.6.4', 'db25056617c688f6f25092376a03200f') - version('12.6.3', '960f5f4d3f7c3da818e5a5fb4684559eff7e0c25f959ef576561b8a52f0e4d1e') - version('12.6.2', '0c076090508170ddee5efeed317745027f9418319720dc40a072e478775279f9') - version('12.6.1', 'adcf2d3aab74cdda98f88fee19cd1442604199b0515ee3da4d80cbe8f37d00e4') - version('12.4.2', '7c830f7f0f68b8ad324690603baf404e') - version('12.2.1', '6161926ea247863c690e927687f83be9') - version('12.0.1', 'bd99741d047471e127b8296b2ec08017') - version('11.14.3', '2f4f83f8333e4233c57d0f01c4b57426') - version('11.14.2', 'a43590cf896c677890d75bfe75bc6254') - version('11.14.1', '40febc57f76668be8b6a77b7607bb67f') + version('12.6.4', 'c2ea7b5aa0d10bcabdb9b9a6e3bac3ea') + version('12.6.3', '8de5cc00981a0ca0defea6199b2fe4c1') + version('12.6.2', 'dc7f9924872778798149ecadd81605a5') + version('12.6.1', '8aecea78546e7558f63ecc9a3b2949da') + version('12.4.2', '4c25a757d86bde3531090bd900a2cea8') + version('12.2.1', '85d011f7f99a776a9c6c2625e8cb721c') + version('12.0.1', 'bcb3fdefd14d05dd6aa65ba4c5b9aa0e') + version('11.14.3', 'dea62e57ebe51a886bee0b10a2176969') + version('11.14.2', 'e7c3cdbbfe3279a8a68838b873ad6d51') + version('11.14.1', 'b7760b142eef66c79ed13de7c9560f81') + + def url_for_version(self, version): + return '%s/trilinos-release-%s.tar.gz' % \ + (Trilinos.base_url, version.dashed) variant('metis', default=True, description='Compile with METIS and ParMETIS') @@ -84,7 +88,6 @@ class Trilinos(Package): depends_on('boost', when='+boost') depends_on('matio') depends_on('glm') - depends_on('swig') depends_on('metis@5:', when='+metis') depends_on('suite-sparse', when='+suite-sparse') @@ -106,6 +109,8 @@ class Trilinos(Package): depends_on('hypre~internal-superlu', when='+hypre') depends_on('hdf5+mpi', when='+hdf5') depends_on('python', when='+python') + depends_on('py-numpy', when='+python') + depends_on('swig', when='+python') patch('umfpack_from_suitesparse.patch') diff --git a/var/spack/repos/builtin/packages/vim/package.py b/var/spack/repos/builtin/packages/vim/package.py index 01eccfab57..5f2e5e19d9 100644 --- a/var/spack/repos/builtin/packages/vim/package.py +++ b/var/spack/repos/builtin/packages/vim/package.py @@ -71,14 +71,14 @@ class Vim(Package): for fs in self.feature_sets: if "+" + fs in spec: if feature_set is not None: - tty.error( + raise InstallError( "Only one feature set allowed, specified %s and %s" % (feature_set, fs)) feature_set = fs if '+gui' in spec: if feature_set is not None: - if feature_set is not 'huge': - tty.error( + if feature_set != 'huge': + raise InstallError( "+gui variant requires 'huge' feature set, " "%s was specified" % feature_set) feature_set = 'huge' diff --git a/var/spack/repos/builtin/packages/xerces-c/package.py b/var/spack/repos/builtin/packages/xerces-c/package.py index d0c2d3d497..9f3ad8a4dc 100644 --- a/var/spack/repos/builtin/packages/xerces-c/package.py +++ b/var/spack/repos/builtin/packages/xerces-c/package.py @@ -26,9 +26,9 @@ from spack import * class XercesC(Package): - """ Xerces-C++ is a validating XML parser written in a portable subset of C++. - Xerces-C++ makes it easy to give your application the ability to read and - write XML data. A shared library is provided for parsing, generating, + """Xerces-C++ is a validating XML parser written in a portable subset of + C++. Xerces-C++ makes it easy to give your application the ability to read + and write XML data. A shared library is provided for parsing, generating, manipulating, and validating XML documents using the DOM, SAX, and SAX2 APIs. """ diff --git a/var/spack/repos/builtin/packages/xz/package.py b/var/spack/repos/builtin/packages/xz/package.py index a8ab959a62..8b0609f50e 100644 --- a/var/spack/repos/builtin/packages/xz/package.py +++ b/var/spack/repos/builtin/packages/xz/package.py @@ -37,6 +37,9 @@ class Xz(Package): version('5.2.2', 'f90c9a0c8b259aee2234c4e0d7fd70af') def install(self, spec, prefix): - configure("--prefix=%s" % prefix) + configure('--prefix={0}'.format(prefix)) + make() - make("install") + if self.run_tests: + make('check') + make('install') diff --git a/var/spack/repos/builtin/packages/zlib/package.py b/var/spack/repos/builtin/packages/zlib/package.py index 6d799fb05a..6f4d8a5bb8 100644 --- a/var/spack/repos/builtin/packages/zlib/package.py +++ b/var/spack/repos/builtin/packages/zlib/package.py @@ -35,7 +35,9 @@ class Zlib(Package): version('1.2.8', '44d667c142d7cda120332623eab69f40') def install(self, spec, prefix): - configure("--prefix=%s" % prefix) + configure('--prefix={0}'.format(prefix)) make() - make("install") + if self.run_tests: + make('test') + make('install') diff --git a/var/spack/repos/builtin/packages/zsh/package.py b/var/spack/repos/builtin/packages/zsh/package.py index 4c27cd3ec2..a70d307be9 100644 --- a/var/spack/repos/builtin/packages/zsh/package.py +++ b/var/spack/repos/builtin/packages/zsh/package.py @@ -26,11 +26,11 @@ from spack import * class Zsh(Package): + """Zsh is a shell designed for interactive use, although it is also a + powerful scripting language. Many of the useful features of bash, ksh, and + tcsh were incorporated into zsh; many original features were added. """ - Zsh is a shell designed for interactive use, although it is also a powerful - scripting language. Many of the useful features of bash, ksh, and tcsh were - incorporated into zsh; many original features were added. - """ + homepage = "http://www.zsh.org" url = "http://downloads.sourceforge.net/project/zsh/zsh/5.1.1/zsh-5.1.1.tar.gz" |