diff options
134 files changed, 11432 insertions, 494 deletions
@@ -58,7 +58,7 @@ can join it here: ### Contributions -Contributing to Spack is relatively. Just send us a +Contributing to Spack is relatively easy. Just send us a [pull request](https://help.github.com/articles/using-pull-requests/). When you send your request, make ``develop`` the destination branch on the [Spack repository](https://github.com/LLNL/spack). @@ -176,7 +176,7 @@ def main(): if args.profile: import cProfile - cProfile.run('main()', sort='tottime') + cProfile.run('main()', sort='time') elif args.pdb: import pdb pdb.run('main()') diff --git a/lib/spack/docs/Makefile b/lib/spack/docs/Makefile index 00203b5b61..302ffd4c97 100644 --- a/lib/spack/docs/Makefile +++ b/lib/spack/docs/Makefile @@ -22,24 +22,6 @@ I18NSPHINXOPTS = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) . all: html # -# This autogenerates a package list. -# -package_list: - spack package-list > package_list.rst - -# -# Generate a command index -# -command_index: - cp command_index.in command_index.rst - echo >> command_index.rst - grep -ho '.. _spack-.*:' *rst \ - | perl -pe 's/.. _([^:]*):/ * :ref:`\1`/' \ - | sort >> command_index.rst - -custom_targets: package_list command_index - -# # This creates a git repository and commits generated html docs. # It them pushes the new branch into THIS repository as gh-pages. # @@ -92,7 +74,7 @@ clean: -rm -f package_list.rst command_index.rst -rm -rf $(BUILDDIR)/* $(APIDOC_FILES) -html: apidoc custom_targets +html: apidoc $(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html @echo @echo "Build finished. The HTML pages are in $(BUILDDIR)/html." diff --git a/lib/spack/docs/basic_usage.rst b/lib/spack/docs/basic_usage.rst index a42d941791..342c93d609 100644 --- a/lib/spack/docs/basic_usage.rst +++ b/lib/spack/docs/basic_usage.rst @@ -6,6 +6,15 @@ Basic usage The ``spack`` command has many *subcommands*. You'll only need a small subset of them for typical usage. +Note that Spack colorizes output. ``less -R`` should be used with +Spack to maintian this colorization. Eg:: + + spack find | less -R + +It is recommend that the following be put in your ``.bashrc`` file:: + + alias less='less -R' + Listing available packages ------------------------------ @@ -770,7 +779,7 @@ use the triplet form of platform, operating system and processor. Users on non-Cray systems won't have to worry about specifying the architecture. Spack will autodetect what kind of operating system is on your machine as well as the processor. For more information on how the architecture can be -used on Cray machines, check here :ref:`spack-cray` +used on Cray machines, check here :ref:`cray-support` .. _sec-virtual-dependencies: @@ -1789,7 +1798,7 @@ This issue typically manifests with the error below: A nicer error message is TBD in future versions of Spack. -.. _spack-cray: +.. _cray-support: Spack on Cray ----------------------------- diff --git a/lib/spack/docs/case_studies.rst b/lib/spack/docs/case_studies.rst new file mode 100644 index 0000000000..bcd754fdcd --- /dev/null +++ b/lib/spack/docs/case_studies.rst @@ -0,0 +1,167 @@ +Using Spack for CMake-based Development +========================================== + +These are instructions on how to use Spack to aid in the development +of a CMake-based project. Spack is used to help find the dependencies +for the project, configure it at development time, and then package it +it in a way that others can install. Using Spack for CMake-based +development consists of three parts: + +1. Setting up the CMake build in your software +2. Writing the Spack Package +3. Using it from Spack. + + +Setting Up the CMake Build +--------------------------------------- + +You should follow standard CMake conventions in setting up your +software, your CMake build should NOT depend on or require Spack to +build. See here for an example: + https://github.com/citibeth/icebin + +Note that there's one exception here to the rule I mentioned above. +In ``CMakeLists.txt``, I have the following line:: + + include_directories($ENV{CMAKE_TRANSITIVE_INCLUDE_PATH}) + + +This is a hook into Spack, and it ensures that all transitive +dependencies are included in the include path. It's not needed if +everything is in one tree, but it is (sometimes) in the Spack world; +when running without Spack, it has no effect. + +Note that this "feature" is controversial, could break with future +versions of GNU ld, and probably not the best to use. The best +practice is that you make sure that anything you #include is listed as +a dependency in your CMakeLists.txt. + +To be more specific: if you #inlcude something from package A and an +installed HEADER FILE in A #includes something from package B, then +you should also list B as a dependency in your CMake build. If you +depend on A but header files exported by A do NOT #include things from +B, then you do NOT need to list B as a dependency --- even if linking +to A links in libB.so as well. + +I also recommend that you set up your CMake build to use RPATHs +correctly. Not only is this a good idea and nice, but it also ensures +that your package will build the same with or without ``spack +install``. + +Writing the Spack Package +--------------------------------------- + +Now that you have a CMake build, you want to tell Spack how to +configure it. This is done by writing a Spack package for your +software. See here for example: + https://github.com/citibeth/spack/blob/efischer/develop/var/spack/repos/builtin/packages/icebin/package.py + +You need to subclass ``CMakePackage``, as is done in this example. +This enables advanced features of Spack for helping you in configuring +your software (keep reading...). Instead of an ``install()`` method +used when subclassing ``Package``, you write ``configure_args()``. +See here for more info on how this works: + https://github.com/LLNL/spack/pull/543/files + +NOTE: if your software is not publicly available, you do not need to +set the URL or version. Or you can set up bogus URLs and +versions... whatever causes Spack to not crash. + + +Using it from Spack +-------------------------------- + +Now that you have a Spack package, you can get Spack to setup your +CMake project for you. Use the following to setup, configure and +build your project:: + + cd myproject + spack spconfig myproject@local + mkdir build; cd build + ../spconfig.py .. + make + make install + + +Everything here should look pretty familiar here from a CMake +perspective, except that ``spack spconfig`` creates the file +``spconfig.py``, which calls CMake with arguments appropriate for your +Spack configuration. Think of it as the equivalent to running a bunch +of ``spack location -i`` commands. You will run ``spconfig.py`` +instead of running CMake directly. + +If your project is publicly available (eg on GitHub), then you can +ALSO use this setup to "just install" a release version without going +through the manual configuration/build step. Just do: + +1. Put tag(s) on the version(s) in your GitHub repo you want to be release versions. + +2. Set the ``url`` in your ``package.py`` to download a tarball for + the appropriate version. (GitHub will give you a tarball for any + version in the repo, if you tickle it the right way). For example:: + + https://github.com/citibeth/icebin/tarball/v0.1.0 + + Set up versions as appropriate in your ``package.py``. (Manually + download the tarball and run ``md5sum`` to determine the + appropriate checksum for it). + +3. Now you should be able to say ``spack install myproject@version`` + and things "just work." + +NOTE... in order to use the features outlined in this post, you +currently need to use the following branch of Spack: + https://github.com/citibeth/spack/tree/efischer/develop + +There is a pull request open on this branch ( +https://github.com/LLNL/spack/pull/543 ) and we are working to get it +integrated into the main ``develop`` branch. + + +Activating your Software +------------------------------------- + +Once you've built your software, you will want to load it up. You can +use ``spack load mypackage@local`` for that in your ``.bashrc``, but +that is slow. Try stuff like the following instead: + +The following command will load the Spack-installed packages needed +for basic Python use of IceBin:: + + module load `spack module find tcl icebin netcdf cmake@3.5.1` + module load `spack module find --dependencies tcl py-basemap py-giss` + + +You can speed up shell startup by turning these into ``module load`` commands. + +1. Cut-n-paste the script ``make_spackenv``:: + + #!/bin/sh + # + # Generate commands to load the Spack environment + + SPACKENV=$HOME/spackenv.sh + + spack module find --shell tcl git icebin@local ibmisc netcdf cmake@3.5.1 >$SPACKENV + spack module find --dependencies --shell tcl py-basemap py-giss >>$SPACKENV + +2. Add the following to your ``.bashrc`` file:: + + source $HOME/spackenv.sh + # Preferentially use your checked-out Python source + export PYTHONPATH=$HOME/icebin/pylib:$PYTHONPATH + +3. Run ``sh make_spackenv`` whenever your Spack installation changes (including right now). + + +Giving Back +------------------- + +If your software is publicly available, you should submit the +``package.py`` for it as a pull request to the main Spack GitHub +project. This will ensure that anyone can install your software +(almost) painlessly with a simple ``spack install`` command. See here +for how that has turned into detailed instructions that have +successfully enabled collaborators to install complex software: + + https://github.com/citibeth/icebin/blob/develop/README.rst diff --git a/lib/spack/docs/conf.py b/lib/spack/docs/conf.py index 3d2a8251aa..1416074356 100644 --- a/lib/spack/docs/conf.py +++ b/lib/spack/docs/conf.py @@ -37,7 +37,10 @@ import sys import os +import re +import shutil import subprocess +from glob import glob # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the @@ -50,8 +53,35 @@ spack_root = '../../..' os.environ['SPACK_ROOT'] = spack_root os.environ['PATH'] += os.pathsep + '$SPACK_ROOT/bin' +# Get the spack version for use in the docs spack_version = subprocess.Popen( - ['spack', '-V'], stderr=subprocess.PIPE).communicate()[1].strip().split('.') + [spack_root + '/bin/spack', '-V'], + stderr=subprocess.PIPE).communicate()[1].strip().split('.') + +# +# Generate package list using spack command +# +with open('package_list.rst', 'w') as plist_file: + subprocess.Popen( + [spack_root + '/bin/spack', 'package-list'], stdout=plist_file) + +# +# Find all the `spack-*` references and add them to a command index +# +command_names = [] +for filename in glob('*rst'): + with open(filename) as f: + for line in f: + match = re.match(r'.. _(spack-[^:]*)', line) + if match: + command_names.append(match.group(1).strip()) + +shutil.copy('command_index.in', 'command_index.rst') +with open('command_index.rst', 'a') as index: + index.write('\n') + for cmd in command_names: + index.write(' * :ref:`%s`\n' % cmd) + # Set an environment variable so that colify will print output like it would to # a terminal. diff --git a/lib/spack/docs/index.rst b/lib/spack/docs/index.rst index 98ed9ff0fe..a5bbd4e23b 100644 --- a/lib/spack/docs/index.rst +++ b/lib/spack/docs/index.rst @@ -49,6 +49,7 @@ Table of Contents mirrors configuration developer_guide + case_studies command_index package_list API Docs <spack> diff --git a/lib/spack/docs/packaging_guide.rst b/lib/spack/docs/packaging_guide.rst index 70def5c39a..34fcb1e101 100644 --- a/lib/spack/docs/packaging_guide.rst +++ b/lib/spack/docs/packaging_guide.rst @@ -401,10 +401,11 @@ the ``url`` declaration. For example: :linenos: class Foo(Package): + version('8.2.1', '4136d7b4c04df68b686570afa26988ac') + ... def url_for_version(self, version): return 'http://example.com/version_%s/foo-%s.tar.gz' \ % (version, version) - version('8.2.1', '4136d7b4c04df68b686570afa26988ac') ... If a URL cannot be derived systematically, you can add an explicit URL @@ -433,7 +434,7 @@ executables and other custom archive types), you can add .. code-block:: python version('8.2.1', '4136d7b4c04df68b686570afa26988ac', - url='http://example.com/foo-8.2.1-special-version.tar.gz', 'expand=False') + url='http://example.com/foo-8.2.1-special-version.tar.gz', expand=False) When ``expand`` is set to ``False``, Spack sets the current working directory to the directory containing the downloaded archive before it @@ -467,14 +468,25 @@ to use based on the hash length. ``spack md5`` ^^^^^^^^^^^^^^^^^^^^^^ -If you have a single file to checksum, you can use the ``spack md5`` -command to do it. Here's how you might download an archive and get a -checksum for it: +If you have one or more files to checksum, you can use the ``spack md5`` +command to do it: .. code-block:: sh - $ curl -O http://exmaple.com/foo-8.2.1.tar.gz' - $ spack md5 foo-8.2.1.tar.gz + $ spack md5 foo-8.2.1.tar.gz foo-8.2.2.tar.gz + ==> 2 MD5 checksums: + 4136d7b4c04df68b686570afa26988ac foo-8.2.1.tar.gz + 1586b70a49dfe05da5fcc29ef239dce0 foo-8.2.2.tar.gz + +``spack md5`` also accepts one or more URLs and automatically downloads +the files for you: + +.. code-block:: sh + + $ spack md5 http://example.com/foo-8.2.1.tar.gz + ==> Trying to fetch from http://example.com/foo-8.2.1.tar.gz + ######################################################################## 100.0% + ==> 1 MD5 checksum: 4136d7b4c04df68b686570afa26988ac foo-8.2.1.tar.gz Doing this for lots of files, or whenever a new package version is @@ -747,6 +759,26 @@ Fetching a revision Subversion branches are handled as part of the directory structure, so you can check out a branch or tag by changing the ``url``. +Expanding additional resources in the source tree +------------------------------------------------- + +Some packages (most notably compilers) provide optional features if additional +resources are expanded within their source tree before building. In Spack it is +possible to describe such a need with the ``resource`` directive : + + .. code-block:: python + + resource( + name='cargo', + git='https://github.com/rust-lang/cargo.git', + tag='0.10.0', + destination='cargo' + ) + +Based on the keywords present among the arguments the appropriate ``FetchStrategy`` +will be used for the resource. The keyword ``destination`` is relative to the source +root of the package and should point to where the resource is to be expanded. + Automatic caching of files fetched during installation ------------------------------------------------------ diff --git a/lib/spack/spack/cmd/create.py b/lib/spack/spack/cmd/create.py index 52a82eb38f..aa7c42def0 100644 --- a/lib/spack/spack/cmd/create.py +++ b/lib/spack/spack/cmd/create.py @@ -120,7 +120,8 @@ dependencies_dict = { extends('python') # FIXME: Add additional dependencies if required. - # depends_on('py-foo', type=nolink)""", + # depends_on('py-setuptools', type='build') + # depends_on('py-foo', type=nolink)""", 'R': """\ extends('R') diff --git a/lib/spack/spack/cmd/info.py b/lib/spack/spack/cmd/info.py index 498518057b..2fa3a07525 100644 --- a/lib/spack/spack/cmd/info.py +++ b/lib/spack/spack/cmd/info.py @@ -87,7 +87,7 @@ def print_text_info(pkg): for deptype in ('build', 'link', 'run'): print print "%s Dependencies:" % deptype.capitalize() - deps = pkg.dependencies_of_type(deptype) + deps = sorted(pkg.dependencies_of_type(deptype)) if deps: colify(deps, indent=4) else: diff --git a/lib/spack/spack/cmd/md5.py b/lib/spack/spack/cmd/md5.py index 3ba3c71562..506cf0913f 100644 --- a/lib/spack/spack/cmd/md5.py +++ b/lib/spack/spack/cmd/md5.py @@ -36,7 +36,7 @@ description = "Calculate md5 checksums for files/urls." def setup_parser(subparser): setup_parser.parser = subparser subparser.add_argument('files', nargs=argparse.REMAINDER, - help="Files to checksum.") + help="Files/urls to checksum.") def compute_md5_checksum(url): @@ -67,6 +67,7 @@ def md5(parser, args): tty.warn("%s" % e) # Dump the MD5s at last without interleaving them with downloads - tty.msg("%d MD5 checksums:" % len(results)) + checksum = 'checksum' if len(results) == 1 else 'checksums' + tty.msg("%d MD5 %s:" % (len(results), checksum)) for checksum, url in results: print "%s %s" % (checksum, url) diff --git a/lib/spack/spack/compilers/craype.py b/lib/spack/spack/compilers/cce.py index c92e5c131a..43d000dd69 100644 --- a/lib/spack/spack/compilers/craype.py +++ b/lib/spack/spack/compilers/cce.py @@ -25,9 +25,8 @@ from spack.compiler import * -class Craype(Compiler): - """Cray programming environment compiler.""" - +class Cce(Compiler): + """Cray compiler environment compiler.""" # Subclasses use possible names of C compiler cc_names = ['cc'] @@ -44,7 +43,7 @@ class Craype(Compiler): suffixes = [r'-mp-\d\.\d'] PrgEnv = 'PrgEnv-cray' - PrgEnv_compiler = 'craype' + PrgEnv_compiler = 'cce' link_paths = {'cc': 'cc', 'cxx': 'c++', @@ -53,4 +52,4 @@ class Craype(Compiler): @classmethod def default_version(cls, comp): - return get_compiler_version(comp, r'([Vv]ersion).*(\d+(\.\d+)+)') + return get_compiler_version(comp, '-V', r'[Vv]ersion.*(\d+(\.\d+)+)') diff --git a/lib/spack/spack/compilers/clang.py b/lib/spack/spack/compilers/clang.py index 4cf65222ae..36c91f6670 100644 --- a/lib/spack/spack/compilers/clang.py +++ b/lib/spack/spack/compilers/clang.py @@ -101,7 +101,7 @@ class Clang(Compiler): ver = match.group(1) + '-apple' else: # Normal clang compiler versions are left as-is - match = re.search(r'^clang version ([^ )]+)', output) + match = re.search(r'clang version ([^ )]+)', output) if match: ver = match.group(1) diff --git a/lib/spack/spack/directives.py b/lib/spack/spack/directives.py index 313bf48f0d..2a151e0374 100644 --- a/lib/spack/spack/directives.py +++ b/lib/spack/spack/directives.py @@ -292,17 +292,17 @@ def resource(pkg, **kwargs): Define an external resource to be fetched and staged when building the package. Based on the keywords present in the dictionary the appropriate FetchStrategy will be used for the resource. Resources are fetched and - staged in their own folder inside spack stage area, and then linked into + staged in their own folder inside spack stage area, and then moved into the stage area of the package that needs them. List of recognized keywords: * 'when' : (optional) represents the condition upon which the resource is needed - * 'destination' : (optional) path where to link the resource. This path + * 'destination' : (optional) path where to move the resource. This path must be relative to the main package stage area. * 'placement' : (optional) gives the possibility to fine tune how the - resource is linked into the main package stage area. + resource is moved into the main package stage area. """ when = kwargs.get('when', pkg.name) destination = kwargs.get('destination', "") diff --git a/lib/spack/spack/modules.py b/lib/spack/spack/modules.py index debc6752b4..70c3c35d8c 100644 --- a/lib/spack/spack/modules.py +++ b/lib/spack/spack/modules.py @@ -530,13 +530,6 @@ class Dotkit(EnvModule): class TclModule(EnvModule): name = 'tcl' path = join_path(spack.share_path, "modules") - environment_modifications_formats = { - PrependPath: 'prepend-path --delim "{separator}" {name} \"{value}\"\n', - AppendPath: 'append-path --delim "{separator}" {name} \"{value}\"\n', - RemovePath: 'remove-path --delim "{separator}" {name} \"{value}\"\n', - SetEnv: 'setenv {name} \"{value}\"\n', - UnsetEnv: 'unsetenv {name}\n' - } autoload_format = ('if ![ is-loaded {module_file} ] {{\n' ' puts stderr "Autoloading {module_file}"\n' @@ -556,11 +549,13 @@ class TclModule(EnvModule): def header(self): timestamp = datetime.datetime.now() # TCL Modulefile header - header = '#%Module1.0\n' - header += '## Module file created by spack (https://github.com/LLNL/spack) on %s\n' % timestamp - header += '##\n' - header += '## %s\n' % self.spec.short_spec - header += '##\n' + header = """\ +#%%Module1.0 +## Module file created by spack (https://github.com/LLNL/spack) on %s +## +## %s +## +""" % (timestamp, self.spec.short_spec) # TODO : category ? # Short description @@ -575,6 +570,44 @@ class TclModule(EnvModule): header += '}\n\n' return header + def process_environment_command(self, env): + environment_modifications_formats_colon = { + PrependPath: 'prepend-path {name} \"{value}\"\n', + AppendPath: 'append-path {name} \"{value}\"\n', + RemovePath: 'remove-path {name} \"{value}\"\n', + SetEnv: 'setenv {name} \"{value}\"\n', + UnsetEnv: 'unsetenv {name}\n' + } + environment_modifications_formats_general = { + PrependPath: + 'prepend-path --delim "{separator}" {name} \"{value}\"\n', + AppendPath: + 'append-path --delim "{separator}" {name} \"{value}\"\n', + RemovePath: + 'remove-path --delim "{separator}" {name} \"{value}\"\n', + SetEnv: 'setenv {name} \"{value}\"\n', + UnsetEnv: 'unsetenv {name}\n' + } + for command in env: + # Token expansion from configuration file + name = command.args.get('name', '').format(**self.upper_tokens) + value = str(command.args.get('value', '')).format(**self.tokens) + command.update_args(name=name, value=value) + # Format the line int the module file + try: + if command.args.get('separator', ':') == ':': + yield environment_modifications_formats_colon[type( + command)].format(**command.args) + else: + yield environment_modifications_formats_general[type( + command)].format(**command.args) + except KeyError: + message = ('Cannot handle command of type {command}: ' + 'skipping request') + details = '{context} at {filename}:{lineno}' + tty.warn(message.format(command=type(command))) + tty.warn(details.format(**command.args)) + def module_specific_content(self, configuration): naming_tokens = self.tokens # Conflict diff --git a/lib/spack/spack/package.py b/lib/spack/spack/package.py index ff8c8e96bc..8c1204402a 100644 --- a/lib/spack/spack/package.py +++ b/lib/spack/spack/package.py @@ -143,8 +143,10 @@ class Package(object): informational URL, so that users know what they're installing. - url - URL of the source archive that spack will fetch. + url or url_for_version(self, version) + If url, then the URL of the source archive that spack will fetch. + If url_for_version(), then a method returning the URL required + to fetch a particular version. install() This function tells spack how to build and install the diff --git a/lib/spack/spack/provider_index.py b/lib/spack/spack/provider_index.py index 3f9cd285e7..2be48b43c1 100644 --- a/lib/spack/spack/provider_index.py +++ b/lib/spack/spack/provider_index.py @@ -32,6 +32,7 @@ import yaml from yaml.error import MarkedYAMLError import spack +import spack.error class ProviderIndex(object): @@ -201,11 +202,10 @@ class ProviderIndex(object): "error parsing YAML ProviderIndex cache:", str(e)) if not isinstance(yfile, dict): - raise spack.spec.SpackYAMLError( - "YAML ProviderIndex was not a dict.") + raise ProviderIndexError("YAML ProviderIndex was not a dict.") if 'provider_index' not in yfile: - raise spack.spec.SpackYAMLError( + raise ProviderIndexError( "YAML ProviderIndex does not start with 'provider_index'") index = ProviderIndex() @@ -291,3 +291,7 @@ def _transform(providers, transform_fun, out_mapping_type=dict): (name, out_mapping_type([ transform_fun(vpkg, pset) for vpkg, pset in mapiter(mappings)])) for name, mappings in providers.items()) + + +class ProviderIndexError(spack.error.SpackError): + """Raised when there is a problem with a ProviderIndex.""" diff --git a/lib/spack/spack/spec.py b/lib/spack/spack/spec.py index 0d72d454c6..316b7d6a8c 100644 --- a/lib/spack/spack/spec.py +++ b/lib/spack/spack/spec.py @@ -332,11 +332,10 @@ class VariantSpec(object): return VariantSpec(self.name, self.value) def __str__(self): - if self.value in [True, False]: - out = '+' if self.value else '~' - return out + self.name + if type(self.value) == bool: + return '{0}{1}'.format('+' if self.value else '~', self.name) else: - return ' ' + self.name + "=" + self.value + return ' {0}={1}'.format(self.name, self.value) class VariantMap(HashableMap): diff --git a/lib/spack/spack/test/operating_system.py b/lib/spack/spack/test/operating_system.py deleted file mode 100644 index 8723f7244d..0000000000 --- a/lib/spack/spack/test/operating_system.py +++ /dev/null @@ -1,75 +0,0 @@ -############################################################################## -# 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 -############################################################################## -""" Test checks if the operating_system class is created correctly and that -the functions are using the correct operating_system. Also checks whether -the operating_system correctly uses the compiler_strategy -""" -import unittest -from spack.platforms.cray_xc import CrayXc -from spack.platforms.linux import Linux -from spack.platforms.darwin import Darwin -from spack.operating_system.linux_distro import LinuxDistro -from spack.operating_system.cnl import ComputeNodeLinux - - -class TestOperatingSystem(unittest.TestCase): - - def setUp(self): - cray_xc = CrayXc() - linux = Linux() - darwin = Darwin() - self.cray_operating_sys = cray_xc.operating_system('front_os') - self.cray_default_os = cray_xc.operating_system('default_os') - self.cray_back_os = cray_xc.operating_system('back_os') - self.darwin_operating_sys = darwin.operating_system('default_os') - self.linux_operating_sys = linux.operating_system('default_os') - - def test_cray_front_end_operating_system(self): - self.assertIsInstance(self.cray_operating_sys, LinuxDistro) - - def test_cray_front_end_compiler_strategy(self): - self.assertEquals(self.cray_operating_sys.compiler_strategy, "PATH") - - def test_cray_back_end_operating_system(self): - self.assertIsInstance(self.cray_back_os, ComputeNodeLinux) - - def test_cray_back_end_compiler_strategy(self): - self.assertEquals(self.cray_back_os.compiler_strategy, "MODULES") - - def test_linux_operating_system(self): - self.assertIsInstance(self.linux_operating_sys, LinuxDistro) - - def test_linux_compiler_strategy(self): - self.assertEquals(self.linux_operating_sys.compiler_strategy, "PATH") - - def test_cray_front_end_compiler_list(self): - """ Operating systems will now be in charge of finding compilers. - So, depending on which operating system you want to build for - or which operating system you are on, then you could detect - compilers in a certain way. Cray linux environment on the front - end is just a regular linux distro whereas the Cray linux compute - node is a stripped down version which modules are important - """ - self.assertEquals(True, False) diff --git a/lib/spack/spack/util/web.py b/lib/spack/spack/util/web.py index 25f1e605d6..29ed6e0d32 100644 --- a/lib/spack/spack/util/web.py +++ b/lib/spack/spack/util/web.py @@ -109,7 +109,7 @@ def _spider(args): while link_parser.links: raw_link = link_parser.links.pop() - abs_link = urlparse.urljoin(response_url, raw_link) + abs_link = urlparse.urljoin(response_url, raw_link.strip()) links.add(abs_link) diff --git a/share/spack/qa/run-flake8 b/share/spack/qa/run-flake8 index c59bfc9490..ffc82313a5 100755 --- a/share/spack/qa/run-flake8 +++ b/share/spack/qa/run-flake8 @@ -2,11 +2,6 @@ # # This script runs source code style checks on Spack. # -# It should be executed from the top-level directory of the repo, -# e.g.: -# -# share/spack/qa/run-flake8 -# # To run it, you'll need to have the Python flake8 installed locally. # PYTHONPATH=./lib/spack:$PYTHONPATH @@ -17,11 +12,35 @@ if [[ ! $flake8 ]]; then exit 1 fi -# Check if changed files are flake8 conformant [framework] -changed=$(git diff --name-only --find-renames develop... | grep '.py$') +# Move to Spack root; allows script to be run from anywhere +cd "$(dirname "$0")/../../.." + +# Add changed files that have been committed since branching off of develop +changed=($(git diff --name-only --find-renames develop... -- '*.py')) +# Add changed files that have been staged but not yet committed +changed+=($(git diff --name-only --find-renames --cached -- '*.py')) +# Add changed files that are unstaged +changed+=($(git diff --name-only --find-renames -- '*.py')) +# Add new files that are untracked +changed+=($(git ls-files --exclude-standard --other -- '*.py')) + +# Ensure that each file in the array is unique +changed=($(printf '%s\n' "${changed[@]}" | sort -u)) + +function cleanup { + # Restore original package files after modifying them. + for file in "${changed[@]}"; do + if [[ -e "${file}.sbak~" ]]; then + mv "${file}.sbak~" "${file}" + fi + done +} + +# Cleanup temporary files upon exit or when script is killed +trap cleanup EXIT SIGINT SIGTERM # Add approved style exemptions to the changed packages. -for file in $changed; do +for file in "${changed[@]}"; do # Make a backup to restore later cp "$file" "$file.sbak~" @@ -47,29 +66,21 @@ for file in $changed; do perl -i -pe 's/^(.*(https?|file)\:.*)$/\1 # NOQA: ignore=E501/' $file done -return_code=0 -if [[ $changed ]]; then +if [[ "${changed[@]}" ]]; then echo ======================================================= echo flake8: running flake8 code checks on spack. echo echo Modified files: - echo $changed | perl -pe 's/^/ /;s/ +/\n /g' + echo "${changed[@]}" | perl -pe 's/^/ /;s/ +/\n /g' echo ======================================================= - if flake8 --format pylint $changed; then + if flake8 --format pylint "${changed[@]}"; then echo "Flake8 checks were clean." else echo "Flake8 found errors." - return_code=1 + exit 1 fi else echo No core framework files modified. fi -# Restore original package files after modifying them. -for file in $changed; do - if [[ -e "${file}.sbak~" ]]; then - mv "${file}.sbak~" "${file}" - fi -done - -exit $return_code +exit 0 diff --git a/var/spack/repos/builtin/packages/ImageMagick/package.py b/var/spack/repos/builtin/packages/ImageMagick/package.py index b0ccba1009..61d4cc0cb4 100644 --- a/var/spack/repos/builtin/packages/ImageMagick/package.py +++ b/var/spack/repos/builtin/packages/ImageMagick/package.py @@ -26,29 +26,14 @@ from spack import * class Imagemagick(Package): - """ImageMagick is a image processing library""" - homepage = "http://www.imagemagic.org" - - # ------------------------------------------------------------------------- - # 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") - - # ------------------------------------------------------------------------- - # *-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") + """ImageMagick is a software suite to create, edit, compose, + or convert bitmap images.""" + + homepage = "http://www.imagemagick.org" + url = "https://github.com/ImageMagick/ImageMagick/archive/7.0.2-7.tar.gz" + + version('7.0.2-7', 'c59cdc8df50e481b2bd1afe09ac24c08') + version('7.0.2-6', 'aa5689129c39a5146a3212bf5f26d478') depends_on('jpeg') depends_on('libtool', type='build') @@ -56,8 +41,14 @@ class Imagemagick(Package): depends_on('freetype') depends_on('fontconfig') depends_on('libtiff') + depends_on('ghostscript') + + 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) + configure('--prefix={0}'.format(prefix)) + 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..e2e3b7d6b7 100644 --- a/var/spack/repos/builtin/packages/adios/package.py +++ b/var/spack/repos/builtin/packages/adios/package.py @@ -1,4 +1,27 @@ -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 * @@ -12,30 +35,94 @@ class Adios(Package): """ 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/ape/package.py b/var/spack/repos/builtin/packages/ape/package.py new file mode 100644 index 0000000000..48e436804f --- /dev/null +++ b/var/spack/repos/builtin/packages/ape/package.py @@ -0,0 +1,62 @@ +############################################################################## +# 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 Ape(Package): + """A tool for generating atomic pseudopotentials within a Density-Functional + Theory framework""" + + homepage = "http://www.tddft.org/programs/APE/" + url = "http://www.tddft.org/programs/APE/sites/default/files/ape-2.2.1.tar.gz" + + version('2.2.1', 'ab81da85bd749c0c136af088c7f9ad58') + + depends_on('gsl') + depends_on('libxc') + + def install(self, spec, prefix): + args = [] + args.extend([ + '--prefix=%s' % prefix, + '--with-gsl-prefix=%s' % spec['gsl'].prefix, + '--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' + ]) + + configure(*args) + make() + make('install') 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/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/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/cgns/package.py b/var/spack/repos/builtin/packages/cgns/package.py new file mode 100644 index 0000000000..ba3fd7f821 --- /dev/null +++ b/var/spack/repos/builtin/packages/cgns/package.py @@ -0,0 +1,73 @@ +############################################################################## +# 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 Cgns(Package): + """The CFD General Notation System (CGNS) provides a general, portable, + and extensible standard for the storage and retrieval of computational + fluid dynamics (CFD) analysis data.""" + + homepage = "http://cgns.github.io/" + url = "https://github.com/CGNS/CGNS/archive/v3.3.0.tar.gz" + + version('3.3.0', '64e5e8d97144c1462bee9ea6b2a81d7f') + + variant('hdf5', default=True, description='Enable HDF5 interface') + + depends_on('cmake', type='build') + depends_on('hdf5', when='+hdf5') + + def install(self, spec, prefix): + cmake_args = std_cmake_args[:] + + if self.compiler.f77 and self.compiler.fc: + cmake_args.append('-DCGNS_ENABLE_FORTRAN=ON') + else: + cmake_args.append('-DCGNS_ENABLE_FORTRAN=OFF') + + if '+hdf5' in spec: + cmake_args.extend([ + '-DCGNS_ENABLE_HDF5=ON', + '-DHDF5_NEEDS_ZLIB=ON' + ]) + + if spec.satisfies('^hdf5+mpi'): + cmake_args.append('-DHDF5_NEEDS_MPI=ON') + else: + cmake_args.append('-DHDF5_NEEDS_MPI=OFF') + + if spec.satisfies('^hdf5+szip'): + cmake_args.append('-DHDF5_NEEDS_SZIP=ON') + else: + cmake_args.append('-DHDF5_NEEDS_SZIP=OFF') + else: + cmake_args.append('-DCGNS_ENABLE_HDF5=OFF') + + with working_dir('spack-build', create=True): + cmake('..', *cmake_args) + + make() + make('install') diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 5f59286323..ce9675d300 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') 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/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/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/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/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/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/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/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/libsplash/package.py b/var/spack/repos/builtin/packages/libsplash/package.py new file mode 100644 index 0000000000..0659f7d650 --- /dev/null +++ b/var/spack/repos/builtin/packages/libsplash/package.py @@ -0,0 +1,59 @@ +############################################################################## +# 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/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/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/mvapich2/package.py b/var/spack/repos/builtin/packages/mvapich2/package.py index 17124a0572..54caf0e7e1 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" - - version('2.2b', '5651e8b7a72d7c77ca68da48f3a5d108') - version('2.2a', 'b8ceb4fc5f5a97add9b3ff1b9cbe39d2') - version('2.0', '9fbb68a4111a8b6338e476dc657388b4') - version('1.9', '5dc58ed08fd3142c260b70fe297e127c') + url = "http://mvapich.cse.ohio-state.edu/download/mvapich/mv2/mvapich2-2.2rc2.tar.gz" + + 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') 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/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/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 new file mode 100644 index 0000000000..ff4a106940 --- /dev/null +++ b/var/spack/repos/builtin/packages/octopus/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 +############################################################################## +from spack import * + + +class Octopus(Package): + """A real-space finite-difference (time-dependent) density-functional + theory code.""" + + homepage = "http://www.tddft.org/programs/octopus/" + url = "http://www.tddft.org/programs/octopus/down.php?file=5.0.1/octopus-5.0.1.tar.gz" + + version('5.0.1', '2b6392ab67b843f9d4ca7413fc07e822') + + depends_on('blas') + depends_on('gsl') + depends_on('lapack') + depends_on('libxc') + depends_on('mpi') + depends_on('fftw+mpi') + + # optional dependencies: + # TODO: scalapack, metis, parmetis, netcdf, etsf_io, SPARSKIT, ARPACK, + # FEAST, Libfm, PFFT, ISF, PNFFT + + def install(self, spec, prefix): + args = [] + args.extend([ + '--prefix=%s' % prefix, + '--with-blas=%s' % to_link_flags( + spec['blas'].blas_shared_lib), + '--with-lapack=%s' % to_link_flags( + spec['lapack'].lapack_shared_lib), + '--with-gsl-prefix=%s' % spec['gsl'].prefix, + '--with-libxc-prefix=%s' % spec['libxc'].prefix, + 'CC=%s' % spec['mpi'].mpicc, + 'FC=%s' % spec['mpi'].mpifc, + '--enable-mpi', + '--with-fft-lib=-L%s -lfftw3' % spec['fftw'].prefix.lib + # --with-blacs=${prefix}/lib/libscalapack.dylib + # --with-netcdf-prefix=netcdf-fortran + # --with-etsf-io-prefix= + # --with-sparskit=${prefix}/lib/libskit.a + # --with-pfft-prefix=${prefix} --with-mpifftw-prefix=${prefix} + # --with-arpack=${prefix}/lib/libarpack.dylib + # --with-parpack=${prefix}/lib/libparpack.dylib + # --with-metis-prefix=${prefix} --with-parmetis-prefix=${prefix} + # --with-berkeleygw-prefix=${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' + ]) + + configure(*args) + make() + # short tests take forever... + # make('check-short') + make('install') 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..0003157985 --- /dev/null +++ b/var/spack/repos/builtin/packages/opencoarrays/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 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/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/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/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..79632abf38 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') @@ -96,17 +106,45 @@ 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..037a2eb4f3 --- /dev/null +++ b/var/spack/repos/builtin/packages/pngwriter/package.py @@ -0,0 +1,55 @@ +############################################################################## +# 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-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-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/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..634d934938 100644 --- a/var/spack/repos/builtin/packages/qthreads/package.py +++ b/var/spack/repos/builtin/packages/qthreads/package.py @@ -37,16 +37,31 @@ 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("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/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/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/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') |