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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
|
