From edb25911e8ede17fce9c56c582dfd09d5050ed0d Mon Sep 17 00:00:00 2001 From: Toyohisa Kameyama Date: Fri, 25 Dec 2020 13:41:11 +0900 Subject: salmon-tddft: new package. (#20543) * salmon-tddft: new package. * remove debug print. * remove duplicate line. --- .../builtin/packages/salmon-tddft/cmakefix.patch | 108 +++++++ .../builtin/packages/salmon-tddft/fjmpi.patch | 67 +++++ .../repos/builtin/packages/salmon-tddft/package.py | 93 ++++++ .../packages/salmon-tddft/v2.0.libxc-5.0.patch | 312 +++++++++++++++++++++ 4 files changed, 580 insertions(+) create mode 100755 var/spack/repos/builtin/packages/salmon-tddft/cmakefix.patch create mode 100755 var/spack/repos/builtin/packages/salmon-tddft/fjmpi.patch create mode 100755 var/spack/repos/builtin/packages/salmon-tddft/package.py create mode 100755 var/spack/repos/builtin/packages/salmon-tddft/v2.0.libxc-5.0.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/salmon-tddft/cmakefix.patch b/var/spack/repos/builtin/packages/salmon-tddft/cmakefix.patch new file mode 100755 index 0000000000..65ff24bdb4 --- /dev/null +++ b/var/spack/repos/builtin/packages/salmon-tddft/cmakefix.patch @@ -0,0 +1,108 @@ +diff -ru spack-src.org/cmakefiles/Modules/FindBLACS.cmake spack-src/cmakefiles/Modules/FindBLACS.cmake +--- spack-src.org/cmakefiles/Modules/FindBLACS.cmake 2020-12-22 17:37:19.960178408 +0900 ++++ spack-src/cmakefiles/Modules/FindBLACS.cmake 2020-12-22 17:32:55.395622085 +0900 +@@ -29,7 +29,7 @@ + # ## List of vendors (BLA_VENDOR) valid in this module + # Generic, Intel (MKL) + +-set(_lapack_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES}) ++set(_salmon_blacks_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES}) + + # Check the language being used + if( NOT (CMAKE_C_COMPILER_LOADED OR CMAKE_CXX_COMPILER_LOADED OR CMAKE_Fortran_COMPILER_LOADED) ) +@@ -55,7 +55,7 @@ + + # TODO: move this stuff to separate module + +-macro(Check_Lapack_Libraries LIBRARIES _prefix _name _flags _list _blas _threads) ++macro(salmon_Check_Lapack_Libraries LIBRARIES _prefix _name _flags _list _blas _threads) + # This macro checks for the existence of the combination of fortran libraries + # given by _list. If the combination is found, this macro checks (using the + # Check_Fortran_Function_Exists macro) whether can link against that library +@@ -170,7 +170,7 @@ + if (BLA_VENDOR STREQUAL "Generic" OR + BLA_VENDOR STREQUAL "All") + if ( NOT BLACS_LIBRARIES ) +- check_lapack_libraries( ++ salmon_check_lapack_libraries( + BLACS_LIBRARIES + BLACS + pcheevx +@@ -215,7 +215,7 @@ + + # First try empty lapack libs + if (NOT ${_LIBRARIES}) +- check_lapack_libraries( ++ salmon_check_lapack_libraries( + ${_LIBRARIES} + BLACS + ${BLACS_mkl_SEARCH_SYMBOL} +@@ -228,7 +228,7 @@ + # Then try the search libs + foreach (IT ${BLACS_SEARCH_LIBS}) + if (NOT ${_LIBRARIES}) +- check_lapack_libraries( ++ salmon_check_lapack_libraries( + ${_LIBRARIES} + BLACS + ${BLACS_mkl_SEARCH_SYMBOL} +@@ -268,4 +268,4 @@ + endif() + + cmake_pop_check_state() +-set(CMAKE_FIND_LIBRARY_SUFFIXES ${_lapack_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES}) ++set(CMAKE_FIND_LIBRARY_SUFFIXES ${_salmon_blacks_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES}) +diff -ru spack-src.org/cmakefiles/Modules/FindScaLAPACK.cmake spack-src/cmakefiles/Modules/FindScaLAPACK.cmake +--- spack-src.org/cmakefiles/Modules/FindScaLAPACK.cmake 2020-12-22 17:37:19.965178229 +0900 ++++ spack-src/cmakefiles/Modules/FindScaLAPACK.cmake 2020-12-22 17:33:39.365051770 +0900 +@@ -29,7 +29,7 @@ + # ## List of vendors (BLA_VENDOR) valid in this module + # Generic, Intel (MKL) + +-set(_lapack_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES}) ++set(_salmon_scalapack_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES}) + + # Check the language being used + if( NOT (CMAKE_C_COMPILER_LOADED OR CMAKE_CXX_COMPILER_LOADED OR CMAKE_Fortran_COMPILER_LOADED) ) +@@ -55,7 +55,7 @@ + + # TODO: move this stuff to separate module + +-macro(Check_Lapack_Libraries LIBRARIES _prefix _name _flags _list _blas _threads) ++macro(salmon_Check_Lapack_Libraries LIBRARIES _prefix _name _flags _list _blas _threads) + # This macro checks for the existence of the combination of fortran libraries + # given by _list. If the combination is found, this macro checks (using the + # Check_Fortran_Function_Exists macro) whether can link against that library +@@ -161,7 +161,7 @@ + if (BLA_VENDOR STREQUAL "Generic" OR + BLA_VENDOR STREQUAL "All") + if ( NOT ScaLAPACK_LIBRARIES ) +- check_lapack_libraries( ++ salmon_check_lapack_libraries( + ScaLAPACK_LIBRARIES + ScaLAPACK + pcheevx +@@ -202,7 +202,7 @@ + + # First try empty lapack libs + if (NOT ${_LIBRARIES}) +- check_lapack_libraries( ++ salmon_check_lapack_libraries( + ${_LIBRARIES} + ScaLAPACK + ${ScaLAPACK_mkl_SEARCH_SYMBOL} +@@ -215,7 +215,7 @@ + # Then try the search libs + foreach (IT ${ScaLAPACK_SEARCH_LIBS}) + if (NOT ${_LIBRARIES}) +- check_lapack_libraries( ++ salmon_check_lapack_libraries( + ${_LIBRARIES} + ScaLAPACK + ${ScaLAPACK_mkl_SEARCH_SYMBOL} +@@ -255,4 +255,4 @@ + endif() + + cmake_pop_check_state() +-set(CMAKE_FIND_LIBRARY_SUFFIXES ${_lapack_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES}) ++set(CMAKE_FIND_LIBRARY_SUFFIXES ${_salmon_scalapack_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES}) diff --git a/var/spack/repos/builtin/packages/salmon-tddft/fjmpi.patch b/var/spack/repos/builtin/packages/salmon-tddft/fjmpi.patch new file mode 100755 index 0000000000..3208d150e8 --- /dev/null +++ b/var/spack/repos/builtin/packages/salmon-tddft/fjmpi.patch @@ -0,0 +1,67 @@ +--- spack-src.org/CMakeLists.txt 2020-07-21 12:08:53.000000000 +0900 ++++ spack-src/CMakeLists.txt 2020-12-23 11:32:57.147128677 +0900 +@@ -38,6 +38,7 @@ + option_set(USE_SCALAPACK "Use ScaLAPACK Library" OFF) + option_set(USE_EIGENEXA "Use EigenExa Library" OFF) + option_set(USE_LIBXC "Use Libxc library" OFF) ++option_set(USE_FJMPI "Use FUJITSU MPI" OFF) + + ## Optimization for stencil compitations + option_set(USE_OPT_DOMAIN_IS_POW2 "Enable whether the opimization assumes that a stencil domain size is power of two" OFF) +--- spack-src.org/src/config.h.in 2020-07-21 12:08:53.000000000 +0900 ++++ spack-src/src/config.h.in 2020-12-23 11:48:48.384061907 +0900 +@@ -15,6 +15,7 @@ + #cmakedefine SYSTEM_HAS_PATH_MAX_IN_LINUX_LIMITS_H + + #cmakedefine USE_MPI ++#cmakedefine USE_FJMPI + #cmakedefine USE_SCALAPACK + #cmakedefine USE_EIGENEXA + #cmakedefine USE_LIBXC +diff -ru spack-src.org/src/parallel/init_communicator.f90 spack-src/src/parallel/init_communicator.f90 +--- spack-src.org/src/parallel/init_communicator.f90 2020-07-21 12:08:53.000000000 +0900 ++++ spack-src/src/parallel/init_communicator.f90 2020-12-23 11:50:58.997384260 +0900 +@@ -13,6 +13,7 @@ + ! See the License for the specific language governing permissions and + ! limitations under the License. + ! ++#include "config.h" + MODULE init_communicator + implicit none + +@@ -35,7 +36,7 @@ + integer :: i1,i2,i3,i4,i5,ix,iy,iz,nl + integer,allocatable :: iranklists(:) + +-#ifdef __FUJITSU ++#ifdef USE_FJMPI + integer :: iret + #endif + +@@ -59,7 +60,7 @@ + 0:nproc_k-1)) + + ! communicator r,o,k,ro,ko +-#ifdef __FUJITSU ++#ifdef USE_FJMPI + call tofu_network_oriented_mapping(iret) + if (iret < 0) then + if (comm_is_root(info%id_rko)) then +@@ -106,7 +107,7 @@ + + if (nl /= info%isize_rko-1) & + stop '[FATAL ERROR] init_communicator_dft' +-#ifdef __FUJITSU ++#ifdef USE_FJMPI + end if + #endif + +@@ -234,7 +235,7 @@ + info%icomm_xy = comm_create_group_byid(comm, iranklists(1:nl)) + call comm_get_groupinfo(info%icomm_xy, info%id_xy, info%isize_xy) + +-#ifdef __FUJITSU ++#ifdef USE_FJMPI + contains + subroutine tofu_network_oriented_mapping(iret) + use mpi_ext diff --git a/var/spack/repos/builtin/packages/salmon-tddft/package.py b/var/spack/repos/builtin/packages/salmon-tddft/package.py new file mode 100755 index 0000000000..7634832748 --- /dev/null +++ b/var/spack/repos/builtin/packages/salmon-tddft/package.py @@ -0,0 +1,93 @@ +# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other +# Spack Project Developers. See the top-level COPYRIGHT file for details. +# +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + + +from spack import * + + +class SalmonTddft(CMakePackage): + """SALMON is an open-source computer program for ab-initio + quantum-mechanical calculations of electron dynamics at the nanoscale + that takes place in various situations of light-matter interactions. + It is based on time-dependent density functional theory, solving + time-dependent Kohn-Sham equation in real time and real space + with norm-conserving pseudopotentials.""" + + homepage = "https://salmon-tddft.jp" + url = "http://salmon-tddft.jp/download/SALMON-v.2.0.0.tar.gz" + + version('2.0.0', sha256='c3bb80bc5d338cba21cd8f345acbf2f2d81ef75af069a0a0ddbdc0acf358456c') + version('1.2.1', sha256='a5045149e49abe9dd9edefe00cd1508a1323081bc3d034632176b728effdbaeb') + + variant('mpi', default=False, description='Enable MPI') + variant('libxc', default=False, description='Enable libxc') + variant('scalapack', default=False, description='Enable scalapack') + variant( + 'manycore', default=False, + description='Enable optimization of reduction for many-core processor' + ) + variant( + 'current_processing', default=False, + description='Enable preprocessing of the current computation in RT' + ) + + depends_on('cmake@3.14:', type='build') + depends_on('mpi', type='link', when='+mpi') + depends_on('scalapack', type='link', when='+scalapack') + depends_on('lapack', type='link') + depends_on('libxc', type='link', when='+libxc') + depends_on('libxc@:4.9', type='link', when='@:1.9.9 +libxc') + + conflicts('+scalapack', when='~mpi') + conflicts('+manycore', when='@2.0.0:') + conflicts('+current_processing', when='@2.0.0:') + + patch('fjmpi.patch', when='@2.0.0: %fj') + patch('v2.0.libxc-5.0.patch', when='@2.0.0 +libxc') + patch('cmakefix.patch', when='+scalapack') + + def cmake_args(self): + define_from_variant = self.define_from_variant + spec = self.spec + define = self.define + args = [ + define_from_variant('USE_SCALAPACK', 'scalapack'), + define_from_variant('USE_MPI', 'mpi'), + define_from_variant('USE_LIBXC', 'libxc'), + define_from_variant('REDUCE_FOR_MANYCORE', 'manycore'), + define_from_variant('CURRENT_PREPROCESSING', 'current_processing') + ] + if spec.satisfies('+mpi'): + args.extend([ + define('CMAKE_C_COMPILER', spec['mpi'].mpicc), + define('CMAKE_Fortran_COMPILER', spec['mpi'].mpifc), + ]) + if spec.satisfies('+scalapack'): + math_libs = spec['scalapack'].libs + \ + spec['lapack'].libs + spec['blas'].libs + if spec.satisfies('@2.0:'): + args.append(define('ScaLAPACK_VENDOR_FLAGS', + math_libs.ld_flags)) + else: + args.extend([ + define('BLACS_LINKER_FLAGS', math_libs.ld_flags), + define('BLACS_LIBRARIES', math_libs.libraries), + define('ScaLAPACK_LINKER_FLAGS', math_libs.ld_flags), + define('ScaLAPACK_LIBRARIES', math_libs.libraries) + ]) + if spec.satisfies('^fujitsu-mpi'): + args.append(define('USE_FJMPI', True)) + else: + args.append(define('USE_FJMPI', False)) + if spec.satisfies('%fj'): + args.append(self.define('CMAKE_Fortran_MODDIR_FLAG', '-M')) + return args + + def flag_handler(self, name, flags): + flags = list(flags) + if name == 'fflags': + if self.spec.satisfies('%gcc'): + flags.append('-ffree-line-length-none') + return (None, None, flags) diff --git a/var/spack/repos/builtin/packages/salmon-tddft/v2.0.libxc-5.0.patch b/var/spack/repos/builtin/packages/salmon-tddft/v2.0.libxc-5.0.patch new file mode 100755 index 0000000000..956eb93da4 --- /dev/null +++ b/var/spack/repos/builtin/packages/salmon-tddft/v2.0.libxc-5.0.patch @@ -0,0 +1,312 @@ +diff -ru spack-src.org/src/common/structures.f90 spack-src/src/common/structures.f90 +--- spack-src.org/src/common/structures.f90 2020-07-21 12:08:53.000000000 +0900 ++++ spack-src/src/common/structures.f90 2020-12-23 09:15:16.693976332 +0900 +@@ -26,6 +26,8 @@ + #ifdef USE_LIBXC + #if XC_MAJOR_VERSION <= 4 + use xc_f90_types_m ++#else ++ use iso_c_binding + #endif + use xc_f90_lib_m + #endif +diff -ru spack-src.org/src/xc/builtin_pbe.f90 spack-src/src/xc/builtin_pbe.f90 +--- spack-src.org/src/xc/builtin_pbe.f90 2020-07-21 12:08:53.000000000 +0900 ++++ spack-src/src/xc/builtin_pbe.f90 2020-12-23 09:15:16.701976046 +0900 +@@ -14,17 +14,34 @@ + ! limitations under the License. + ! + !----------------------------------------------------------------------------------------- ++#include "config.h" ++#ifdef USE_LIBXC ++#include "xc_version.h" ++#endif + module builtin_pbe + use salmon_math, only: erfc_salmon ++#ifdef USE_LIBXC ++#if XC_MAJOR_VERSION >= 5 ++ use iso_c_binding ++#endif ++#endif + implicit none +- ++ + real(8),parameter :: Pi=3.141592653589793d0 + + contains + + subroutine exc_cor_pbe(nl, rho, grho_s, exc, eexc, vexc, nd, ifdx, ifdy, ifdz, nabx, naby, nabz) + implicit none ++#ifdef USE_LIBXC ++#if XC_MAJOR_VERSION >= 5 ++ integer(c_size_t), intent(in) :: nl ++#else ++ integer, intent(in) :: nl ++#endif ++#else + integer, intent(in) :: nl ++#endif + real(8), intent(in) :: rho(nl), grho_s(nl, 3) + real(8), intent(out) :: exc(nl), eexc(nl), vexc(nl) + integer, intent(in) :: nd +diff -ru spack-src.org/src/xc/builtin_pz.f90 spack-src/src/xc/builtin_pz.f90 +--- spack-src.org/src/xc/builtin_pz.f90 2020-07-21 12:08:53.000000000 +0900 ++++ spack-src/src/xc/builtin_pz.f90 2020-12-23 09:15:16.709975759 +0900 +@@ -14,15 +14,28 @@ + ! limitations under the License. + ! + !----------------------------------------------------------------------------------------- ++#include "config.h" ++#ifdef USE_LIBXC ++#include "xc_version.h" ++#endif ++ + module builtin_pz ++#if XC_MAJOR_VERSION >= 5 ++ use iso_c_binding ++#endif + implicit none ++ + + contains + + + subroutine exc_cor_pz(nl, rho_s, exc, eexc, vexc) + implicit none ++#if XC_MAJOR_VERSION >= 5 ++ integer(c_size_t), intent(in) :: nl ++#else + integer, intent(in) :: nl ++#endif + real(8), intent(in) :: rho_s(nl) + real(8), intent(out) :: exc(nl), eexc(nl), vexc(nl) + integer :: i +diff -ru spack-src.org/src/xc/builtin_pz_sp.f90 spack-src/src/xc/builtin_pz_sp.f90 +--- spack-src.org/src/xc/builtin_pz_sp.f90 2020-07-21 12:08:53.000000000 +0900 ++++ spack-src/src/xc/builtin_pz_sp.f90 2020-12-23 09:15:16.717975473 +0900 +@@ -14,7 +14,16 @@ + ! limitations under the License. + ! + !----------------------------------------------------------------------------------------- ++#include "config.h" ++#ifdef USE_LIBXC ++#include "xc_version.h" ++#endif + module builtin_pz_sp ++#ifdef USE_LIBXC ++#if XC_MAJOR_VERSION >= 5 ++ use iso_c_binding ++#endif ++#endif + implicit none + + contains +@@ -22,7 +31,15 @@ + + subroutine exc_cor_pz_sp(nl, rho_s, exc, eexc, vexc_s) + implicit none ++#ifdef USE_LIBXC ++#if XC_MAJOR_VERSION >= 5 ++ integer(c_size_t), intent(in) :: nl ++#else + integer, intent(in) :: nl ++#endif ++#else ++ integer, intent(in) :: nl ++#endif + real(8), intent(in) :: rho_s(nl,2) + real(8), intent(out) :: exc(nl), eexc(nl), vexc_s(nl,2) + integer :: i +diff -ru spack-src.org/src/xc/builtin_pzm.f90 spack-src/src/xc/builtin_pzm.f90 +--- spack-src.org/src/xc/builtin_pzm.f90 2020-07-21 12:08:53.000000000 +0900 ++++ spack-src/src/xc/builtin_pzm.f90 2020-12-23 09:15:16.722975294 +0900 +@@ -14,14 +14,31 @@ + ! limitations under the License. + ! + !----------------------------------------------------------------------------------------- ++#include "config.h" ++#ifdef USE_LIBXC ++#include "xc_version.h" ++#endif + module builtin_pzm ++#ifdef USE_LIBXC ++#if XC_MAJOR_VERSION >= 5 ++ use iso_c_binding ++#endif ++#endif + implicit none + + contains + + subroutine exc_cor_pzm(nl, rho_s, exc, eexc, vexc) + implicit none ++#ifdef USE_LIBXC ++#if XC_MAJOR_VERSION >= 5 ++ integer(c_size_t), intent(in) :: nl ++#else + integer, intent(in) :: nl ++#endif ++#else ++ integer, intent(in) :: nl ++#endif + real(8), intent(in) :: rho_s(nl) + real(8), intent(out) :: exc(nl), eexc(nl), vexc(nl) + integer :: i +diff -ru spack-src.org/src/xc/builtin_tbmbj.f90 spack-src/src/xc/builtin_tbmbj.f90 +--- spack-src.org/src/xc/builtin_tbmbj.f90 2020-07-21 12:08:53.000000000 +0900 ++++ spack-src/src/xc/builtin_tbmbj.f90 2020-12-23 09:15:16.725975186 +0900 +@@ -14,7 +14,15 @@ + ! limitations under the License. + ! + !----------------------------------------------------------------------------------------- ++#include "config.h" ++#ifdef USE_LIBXC ++#include "xc_version.h" ++#endif ++ + module builtin_tbmbj ++#if XC_MAJOR_VERSION >= 5 ++ use iso_c_binding ++#endif + use salmon_math, only: erfc_salmon + implicit none + +@@ -27,7 +35,12 @@ + subroutine exc_cor_tbmbj(nl, rho, rho_s, grho_s, lrho_s, tau_s, j_s, cval, eexc, vexc) + !subroutine exc_cor_tbmbj(nl, rho, rho_s, grho_s, lrho_s, tau_s, j_s, cval, eexc, vexc, Hxyz, aLxyz) + implicit none ++ ++#if XC_MAJOR_VERSION >= 5 ++ integer(c_size_t), intent(in) :: nl ++#else + integer, intent(in) :: nl ++#endif + real(8), intent(in) :: rho(nl), rho_s(nl) + real(8), intent(in) :: grho_s(nl, 3), lrho_s(nl), tau_s(nl), j_s(nl, 3) + real(8), intent(in) :: cval +diff -ru spack-src.org/src/xc/salmon_xc.f90 spack-src/src/xc/salmon_xc.f90 +--- spack-src.org/src/xc/salmon_xc.f90 2020-07-21 12:08:53.000000000 +0900 ++++ spack-src/src/xc/salmon_xc.f90 2020-12-23 09:29:58.603384238 +0900 +@@ -32,6 +32,8 @@ + #ifdef USE_LIBXC + #if XC_MAJOR_VERSION <= 4 + use xc_f90_types_m ++#else ++ use iso_c_binding + #endif + use xc_f90_lib_m + #endif +@@ -631,7 +633,15 @@ + ! real(8), intent(in), optional :: aLxyz + !=============================================================== + ++#ifdef USE_LIBXC ++#if XC_MAJOR_VERSION <= 4 ++ integer :: nx, ny, nz, nl ++#else ++ integer(c_size_t) :: nx, ny, nz, nl ++#endif ++#else + integer :: nx, ny, nz, nl ++#endif + + ! Detect size of 3-dimensional grid + if (xc%ispin == 0) then +@@ -699,9 +709,9 @@ + real(8) :: vexc_sp_1d(nl,2) + + if (xc%ispin == 0) then +- rho_s_1d = reshape(rho, (/nl/)) * 0.5 ++ rho_s_1d = reshape(rho, (/int(nl)/)) * 0.5 + else if (xc%ispin == 1) then +- rho_s_sp_1d = reshape(rho_s, (/nl,2/)) ++ rho_s_sp_1d = reshape(rho_s, (/int(nl),2/)) + end if + + #ifndef SALMON_DEBUG_NEGLECT_NLCC +@@ -723,20 +733,20 @@ + + if (xc%ispin == 0) then + if (present(vxc)) then +- vxc = vxc + reshape(vexc_1d, (/nx, ny, nz/)) ++ vxc = vxc + reshape(vexc_1d, (/int(nx), int(ny), int(nz)/)) + endif + else if(xc%ispin == 1) then + if (present(vxc_s)) then +- vxc_s = vxc_s + reshape(vexc_sp_1d, (/nx, ny, nz,2/)) ++ vxc_s = vxc_s + reshape(vexc_sp_1d, (/int(nx), int(ny), int(nz),2/)) + endif + end if + + if (present(exc)) then +- exc = exc + reshape(exc_1d, (/nx, ny, nz/)) ++ exc = exc + reshape(exc_1d, (/int(nx), int(ny), int(nz)/)) + endif + + if (present(eexc)) then +- eexc = eexc + reshape(eexc_1d, (/nx, ny, nz/)) ++ eexc = eexc + reshape(eexc_1d, (/int(nx), int(ny), int(nz)/)) + endif + + return +@@ -786,22 +796,22 @@ + real(8) :: eexc_1d(nl) + real(8) :: vexc_1d(nl) + +- rho_1d = reshape(rho, (/nl/)) +- grho_s_1d = reshape(grho(:, :, :, :), (/nl, 3/)) * 0.5 ++ rho_1d = reshape(rho, (/int(nl)/)) ++ grho_s_1d = reshape(grho(:, :, :, :), (/int(nl), 3/)) * 0.5 + + call exc_cor_pbe(nl, rho_1d, grho_s_1d, exc_1d, eexc_1d, vexc_1d, & + & nd, ifdx, ifdy, ifdz, nabx, naby, nabz) + + if (present(vxc)) then +- vxc = vxc + reshape(vexc_1d, (/nx, ny, nz/)) ++ vxc = vxc + reshape(vexc_1d, (/int(nx), int(ny), int(nz)/)) + endif + + if (present(exc)) then +- exc = exc + reshape(exc_1d, (/nx, ny, nz/)) ++ exc = exc + reshape(exc_1d, (/int(nx), int(ny), int(nz)/)) + endif + + if (present(eexc)) then +- eexc = eexc + reshape(eexc_1d, (/nx, ny, nz/)) ++ eexc = eexc + reshape(eexc_1d, (/int(nx), int(ny), int(nz)/)) + endif + + return +@@ -828,25 +838,25 @@ + endif + #endif + +- grho_s_1d = reshape(grho(:, :, :, :), (/nl, 3/)) * 0.5 +- rlrho_s_1d = reshape(rlrho(:, :, :), (/nl/)) * 0.5 +- tau_s_1d = reshape(tau(:, :, :), (/nl/)) * 0.5 +- j_s_1d = reshape(rj(:, :, :, :), (/nl, 3/)) * 0.5 ++ grho_s_1d = reshape(grho(:, :, :, :), (/int(nl), 3/)) * 0.5 ++ rlrho_s_1d = reshape(rlrho(:, :, :), (/int(nl)/)) * 0.5 ++ tau_s_1d = reshape(tau(:, :, :), (/int(nl)/)) * 0.5 ++ j_s_1d = reshape(rj(:, :, :, :), (/int(nl), 3/)) * 0.5 + + !call exc_cor_tbmbj(nl, rho_1d, rho_s_1d, grho_s_1d, rlrho_s_1d, tau_s_1d, j_s_1d, xc%cval, eexc_1d, vexc_1d, Hxyz, aLxyz) + call exc_cor_tbmbj(nl, rho_1d, rho_s_1d, grho_s_1d, rlrho_s_1d, tau_s_1d, j_s_1d, xc%cval, eexc_1d, vexc_1d) + + if (present(vxc)) then +- vxc = vxc + reshape(vexc_1d, (/nx, ny, nz/)) ++ vxc = vxc + reshape(vexc_1d, (/int(nx), int(ny), int(nz)/)) + endif + + if (present(exc)) then + ! NOTE: Take care for "zero-division error" +- exc = exc + reshape(eexc_1d, (/nx, ny, nz/)) / rho ++ exc = exc + reshape(eexc_1d, (/int(nx), int(ny), int(nz)/)) / rho + endif + + if (present(eexc)) then +- eexc = eexc + reshape(eexc_1d, (/nx, ny, nz/)) ++ eexc = eexc + reshape(eexc_1d, (/int(nx), int(ny), int(nz)/)) + endif + + return -- cgit v1.2.3-70-g09d2