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salmon-tddft: new package. (#20543)

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* salmon-tddft: new package.

* remove debug print.

* remove duplicate line.
This commit is contained in:
Toyohisa Kameyama 2020-12-25 13:41:11 +09:00 committed by GitHub
parent 6684cb165a
commit edb25911e8
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
4 changed files with 580 additions and 0 deletions
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108
var/spack/repos/builtin/packages/salmon-tddft/cmakefix.patch Executable file
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@ -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})

67
var/spack/repos/builtin/packages/salmon-tddft/fjmpi.patch Executable file
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@ -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

93
var/spack/repos/builtin/packages/salmon-tddft/package.py Executable file
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@ -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)

312
var/spack/repos/builtin/packages/salmon-tddft/v2.0.libxc-5.0.patch Executable file
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@ -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