salmon-tddft: new package. (#20543)

* salmon-tddft: new package.

* remove debug print.

* remove duplicate line.

4 files changed, 580 insertions, 0 deletions

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