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patch_qe-7.1
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patch_qe-7.1
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diff -uprN qe-7.1.org/CMakeLists.txt qe-7.1/CMakeLists.txt
--- qe-7.1.org/CMakeLists.txt 2022-06-15 21:34:05.000000000 +0900
+++ qe-7.1/CMakeLists.txt 2023-03-15 17:38:49.497394000 +0900
@@ -380,7 +380,7 @@ endif(QE_ENABLE_MPI)
###########################################################
# Git
###########################################################
-find_package(Git 2.13 REQUIRED)
+find_package(Git 1.8.3.1 REQUIRED)
if(EXISTS ${qe_SOURCE_DIR}/.git)
message(STATUS "Source files are cloned from a git repository.")
set(IS_GIT_PROJECT 1)
@@ -436,10 +436,10 @@ if(NOT QE_LAPACK_INTERNAL)
endif()
if(LAPACK_FOUND)
list(APPEND _lapack_libs
- ${BLAS_LIBRARIES}
- ${BLAS_LINKER_FLAGS}
${LAPACK_LIBRARIES}
- ${LAPACK_LINKER_FLAGS})
+ ${LAPACK_LINKER_FLAGS}
+ ${BLAS_LIBRARIES}
+ ${BLAS_LINKER_FLAGS})
if(QE_ENABLE_OPENMP)
list(APPEND _lapack_libs ${OpenMP_Fortran_LIBRARIES})
endif()
diff -uprN qe-7.1.org/FFTXlib/src/fft_scalar.FFTW3.f90 qe-7.1/FFTXlib/src/fft_scalar.FFTW3.f90
--- qe-7.1.org/FFTXlib/src/fft_scalar.FFTW3.f90 2022-06-15 21:33:57.000000000 +0900
+++ qe-7.1/FFTXlib/src/fft_scalar.FFTW3.f90 2023-03-15 17:38:49.506353000 +0900
@@ -37,7 +37,11 @@
#if defined(_OPENMP)
LOGICAL :: threads_initialized = .false.
#endif
+#ifndef __NEC__
#include "fftw3.f03"
+#else
+#include "aslfftw3.f03"
+#endif
!=----------------------------------------------------------------------=!
CONTAINS
diff -uprN qe-7.1.org/KS_Solvers/Davidson/cegterg.f90 qe-7.1/KS_Solvers/Davidson/cegterg.f90
--- qe-7.1.org/KS_Solvers/Davidson/cegterg.f90 2022-06-15 21:33:55.000000000 +0900
+++ qe-7.1/KS_Solvers/Davidson/cegterg.f90 2023-03-15 17:38:49.514110000 +0900
@@ -7,6 +7,9 @@
!
#define ZERO ( 0.D0, 0.D0 )
#define ONE ( 1.D0, 0.D0 )
+#ifdef __ZGEMM3M
+#define ZGEMM ZGEMM3M
+#endif
!
!----------------------------------------------------------------------------
SUBROUTINE cegterg( h_psi, s_psi, uspp, g_psi, &
diff -uprN qe-7.1.org/Modules/capital.f90 qe-7.1/Modules/capital.f90
--- qe-7.1.org/Modules/capital.f90 2022-06-15 21:34:01.000000000 +0900
+++ qe-7.1/Modules/capital.f90 2023-03-15 17:38:49.538417000 +0900
@@ -14,25 +14,40 @@ FUNCTION capital( in_char )
IMPLICIT NONE
!
CHARACTER(LEN=1), INTENT(IN) :: in_char
+#ifndef __NEC__
CHARACTER(LEN=1) :: capital
+#else
+ CHARACTER(LEN=1) :: capital, c
+#endif
CHARACTER(LEN=26), PARAMETER :: lower = 'abcdefghijklmnopqrstuvwxyz', &
upper = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
INTEGER :: i
!
!
+#ifdef __NEC__
+ c = in_char
+#endif
DO i=1, 26
!
IF ( in_char == lower(i:i) ) THEN
!
+#ifndef __NEC__
capital = upper(i:i)
!
RETURN
+#else
+ c = upper(i:i)
+#endif
!
END IF
!
END DO
!
+#ifndef __NEC__
capital = in_char
+#else
+ capital = c
+#endif
!
RETURN
!
diff -uprN qe-7.1.org/Modules/xc_vdW_DF.f90 qe-7.1/Modules/xc_vdW_DF.f90
--- qe-7.1.org/Modules/xc_vdW_DF.f90 2022-06-15 21:34:01.000000000 +0900
+++ qe-7.1/Modules/xc_vdW_DF.f90 2023-03-15 17:38:49.545269000 +0900
@@ -250,7 +250,11 @@ CONTAINS
REAL(DP) :: rho, dkF_drho
REAL(DP), PARAMETER :: prefac = 1.0D0/3.0D0
+#ifndef __NEC__
dkF_drho = prefac * kF(rho) / rho
+#else
+ dkF_drho = prefac * cbrt( 3.0D0 * pi**2 * rho ) / rho
+#endif
END FUNCTION dkF_drho
@@ -262,7 +266,11 @@ CONTAINS
IMPLICIT NONE
REAL(DP) :: rho, s, ds_drho
+#ifndef __NEC__
ds_drho = -s * ( dkF_drho(rho) / kF(rho) + 1.0D0 / rho )
+#else
+ ds_drho = -s * ( dkF_drho(rho) / cbrt( 3.0D0 * pi**2 * rho ) + 1.0D0 / rho )
+#endif
END FUNCTION ds_drho
@@ -274,7 +282,11 @@ CONTAINS
IMPLICIT NONE
REAL(DP) :: rho, ds_dgradrho
+#ifndef __NEC__
ds_dgradrho = 0.5D0 / (kF(rho) * rho)
+#else
+ ds_dgradrho = 0.5D0 / (cbrt( 3.0D0 * pi**2 * rho ) * rho)
+#endif
END FUNCTION ds_dgradrho
@@ -286,7 +298,11 @@ CONTAINS
IMPLICIT NONE
REAL(DP) :: rho, s, dqx_drho
+#ifndef __NEC__
dqx_drho = dkF_drho(rho) * Fs(s) + kF(rho) * dFs_ds(s) * ds_drho(rho, s)
+#else
+ dqx_drho = dkF_drho(rho) * Fs(s) + cbrt( 3.0D0 * pi**2 * rho ) * dFs_ds(s) * ds_drho(rho, s)
+#endif
END FUNCTION dqx_drho
@@ -780,7 +796,11 @@ CONTAINS
r_s = ( 3.0D0 / (4.0D0*pi*rho) )**(1.0D0/3.0D0)
s = SQRT( grad_rho(1,i_grid)**2 + grad_rho(2,i_grid)**2 + grad_rho(3,i_grid)**2 ) / &
+#ifndef __NEC__
(2.0D0 * kF(rho) * rho )
+#else
+ (2.0D0 * cbrt( 3.0D0 * pi**2 * rho ) * rho )
+#endif
! -----------------------------------------------------------------
@@ -788,7 +808,11 @@ CONTAINS
! Use pw() from flib/functionals.f90 to get qc = kf/eps_x * eps_c.
!
CALL pw(r_s, 1, ec, dq0_drho(i_grid))
+#ifndef __NEC__
q = -4.0D0*pi/3.0D0 * ec + kF(rho) * Fs(s)
+#else
+ q = -4.0D0*pi/3.0D0 * ec + cbrt( 3.0D0 * pi**2 * rho ) * Fs(s)
+#endif
! -----------------------------------------------------------------
@@ -816,7 +840,11 @@ CONTAINS
dq0_drho(i_grid) = dq0_dq * rho * ( -4.0D0*pi/3.0D0 * &
(dq0_drho(i_grid) - ec)/rho + dqx_drho(rho, s) )
+#ifndef __NEC__
dq0_dgradrho(i_grid) = dq0_dq * rho * kF(rho) * dFs_ds(s) * ds_dgradrho(rho)
+#else
+ dq0_dgradrho(i_grid) = dq0_dq * rho * cbrt( 3.0D0 * pi**2 * rho ) * dFs_ds(s) * ds_dgradrho(rho)
+#endif
END DO
@@ -998,15 +1026,25 @@ CONTAINS
IF ( calc_qx_up ) THEN
s_up = SQRT( grad_rho_up(1,i_grid)**2 + grad_rho_up(2,i_grid)**2 + &
+#ifndef __NEC_TUNE__
grad_rho_up(3,i_grid)**2 ) / (2.0D0 * kF(up) * up)
qx_up = kF(2.0D0*up) * Fs(fac*s_up)
+#else
+ grad_rho_up(3,i_grid)**2 ) / (2.0D0 * cbrt( 3.0D0 * pi**2 * up )* up)
+ qx_up = cbrt( 3.0D0 * pi**2 * 2.0D0*up )* Fs(fac*s_up)
+#endif
CALL saturate_q (qx_up, 4.0D0*q_cut, q0x_up, dq0x_up_dq)
END IF
IF ( calc_qx_down ) THEN
s_down = SQRT( grad_rho_down(1,i_grid)**2 + grad_rho_down(2,i_grid)**2 + &
+#ifndef __NEC_TUNE__
grad_rho_down(3,i_grid)**2) / (2.0D0 * kF(down) * down)
qx_down = kF(2.0D0*down) * Fs(fac*s_down)
+#else
+ grad_rho_down(3,i_grid)**2) / (2.0D0 * cbrt( 3.0D0 * pi**2 * down ) * down)
+ qx_down = cbrt( 3.0D0 * pi**2 *2.0D0*down) * Fs(fac*s_down)
+#endif
CALL saturate_q (qx_down, 4.0D0*q_cut, q0x_down, dq0x_down_dq)
END IF
@@ -1015,7 +1053,11 @@ CONTAINS
! This is the q value defined in equations 11 and 12 of DION and
! equation 8 of THONHAUSER (also see text above that equation).
+#ifndef __NEC__
r_s = ( 3.0D0 / (4.0D0*pi*rho) )**(1.0D0/3.0D0)
+#else
+ r_s = cbrt( 3.0D0 / (4.0D0*pi*rho) )
+#endif
zeta = (up - down) / rho
IF ( ABS(zeta) > 1.0D0 ) zeta = SIGN(1.0D0, zeta)
call pw_spin( r_s, zeta, ec, vc(1), vc(2) )
@@ -1052,13 +1094,21 @@ CONTAINS
IF ( calc_qx_up ) THEN
dqx_drho_up = 2.0D0*dq0x_up_dq*up*dqx_drho(2.0D0*up, fac*s_up) + q0x_up*down/rho
+#ifndef __NEC__
dq0_dgradrho_up (i_grid) = 2.0D0 * dq0_dq * dq0x_up_dq * up * kF(2.0D0*up) * &
+#else
+ dq0_dgradrho_up (i_grid) = 2.0D0 * dq0_dq * dq0x_up_dq * up * cbrt( 3.0D0 * pi**2 * 2.0D0*up ) * &
+#endif
dFs_ds(fac*s_up) * ds_dgradrho(2.0D0*up)
END IF
IF ( calc_qx_down ) THEN
dqx_drho_down = 2.0D0*dq0x_down_dq*down*dqx_drho(2.0D0*down, fac*s_down) + q0x_down*up/rho
+#ifndef __NEC__
dq0_dgradrho_down(i_grid) = 2.0D0 * dq0_dq * dq0x_down_dq * down * kF(2.0D0*down) * &
+#else
+ dq0_dgradrho_down(i_grid) = 2.0D0 * dq0_dq * dq0x_down_dq * down * cbrt( 3.0D0 * pi**2 * 2.0D0*down ) * &
+#endif
dFs_ds(fac*s_down) * ds_dgradrho(2.0D0*down)
END IF
diff -uprN qe-7.1.org/PW/CMakeLists.txt qe-7.1/PW/CMakeLists.txt
--- qe-7.1.org/PW/CMakeLists.txt 2022-06-15 21:33:56.000000000 +0900
+++ qe-7.1/PW/CMakeLists.txt 2023-03-15 17:38:49.552672000 +0900
@@ -296,8 +296,6 @@ target_link_libraries(qe_pw
PRIVATE
qe_hdf5_fortran
qe_elpa
- qe_scalapack
- qe_lax
qe_kssolver_davidson
qe_kssolver_cg
qe_kssolver_ppcg
@@ -313,6 +311,8 @@ target_link_libraries(qe_pw
qe_xclib
qe_devxlib
qe_mbd
+ qe_scalapack
+ qe_lax
PUBLIC
qe_openacc_fortran)
diff -uprN qe-7.1.org/PW/src/add_vuspsi.f90 qe-7.1/PW/src/add_vuspsi.f90
--- qe-7.1.org/PW/src/add_vuspsi.f90 2022-06-15 21:33:56.000000000 +0900
+++ qe-7.1/PW/src/add_vuspsi.f90 2023-03-15 17:38:49.575816000 +0900
@@ -5,6 +5,9 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
+#ifdef __ZGEMM3M
+#define ZGEMM ZGEMM3M
+#endif
!
!----------------------------------------------------------------------------
SUBROUTINE add_vuspsi( lda, n, m, hpsi )
diff -uprN qe-7.1.org/PW/src/exx.f90 qe-7.1/PW/src/exx.f90
--- qe-7.1.org/PW/src/exx.f90 2022-06-15 21:33:56.000000000 +0900
+++ qe-7.1/PW/src/exx.f90 2023-03-15 17:38:49.584903000 +0900
@@ -3,6 +3,9 @@
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
+#ifdef __ZGEMM3M
+#define ZGEMM ZGEMM3M
+#endif
!
#if defined(__USE_MANY_FFT)
#error USE_MANY_FFT not implemented in the GPU version.
diff -uprN qe-7.1.org/PW/src/force_hub.f90 qe-7.1/PW/src/force_hub.f90
--- qe-7.1.org/PW/src/force_hub.f90 2022-06-15 21:33:56.000000000 +0900
+++ qe-7.1/PW/src/force_hub.f90 2023-03-15 17:38:49.592584000 +0900
@@ -5,6 +5,9 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
+#ifdef __ZGEMM3M
+#define ZGEMM ZGEMM3M
+#endif
!
!----------------------------------------------------------------------
SUBROUTINE force_hub( forceh )
diff -uprN qe-7.1.org/PW/src/forces.f90 qe-7.1/PW/src/forces.f90
--- qe-7.1.org/PW/src/forces.f90 2022-06-15 21:33:56.000000000 +0900
+++ qe-7.1/PW/src/forces.f90 2023-03-15 17:38:49.599423000 +0900
@@ -277,6 +277,7 @@ SUBROUTINE forces()
!
sumfor = 0.D0
!
+!NEC$ novector
DO na = 1, nat
!
force(ipol,na) = force(ipol,na) + &
diff -uprN qe-7.1.org/PW/src/s_psi.f90 qe-7.1/PW/src/s_psi.f90
--- qe-7.1.org/PW/src/s_psi.f90 2022-06-15 21:33:56.000000000 +0900
+++ qe-7.1/PW/src/s_psi.f90 2023-03-15 17:38:49.606521000 +0900
@@ -5,6 +5,9 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
+#ifdef __ZGEMM3M
+#define ZGEMM ZGEMM3M
+#endif
!
!----------------------------------------------------------------------
SUBROUTINE s_psi( lda, n, m, psi, spsi )
diff -uprN qe-7.1.org/PW/src/sum_band.f90 qe-7.1/PW/src/sum_band.f90
--- qe-7.1.org/PW/src/sum_band.f90 2022-06-15 21:33:56.000000000 +0900
+++ qe-7.1/PW/src/sum_band.f90 2023-03-15 17:38:49.613931000 +0900
@@ -5,6 +5,9 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
+#ifdef __ZGEMM3M
+#define ZGEMM ZGEMM3M
+#endif
!
!----------------------------------------------------------------------------
SUBROUTINE sum_band()
@@ -1138,6 +1141,7 @@ SUBROUTINE sum_bec ( ik, current_spin, i
ELSE
ijh = 0
DO ih = 1, nh(np)
+!NEC$ novector
DO jh = ih, nh(np)
ijh = ijh + 1
!
diff -uprN qe-7.1.org/PW/src/vhpsi.f90 qe-7.1/PW/src/vhpsi.f90
--- qe-7.1.org/PW/src/vhpsi.f90 2022-06-15 21:33:56.000000000 +0900
+++ qe-7.1/PW/src/vhpsi.f90 2023-03-15 17:38:49.620678000 +0900
@@ -5,6 +5,9 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
+#ifdef __ZGEMM3M
+#define ZGEMM ZGEMM3M
+#endif
!
!-----------------------------------------------------------------------
SUBROUTINE vhpsi( ldap, np, mps, psip, hpsi )
diff -uprN qe-7.1.org/UtilXlib/cptimer.c qe-7.1/UtilXlib/cptimer.c
--- qe-7.1.org/UtilXlib/cptimer.c 2022-06-15 21:33:55.000000000 +0900
+++ qe-7.1/UtilXlib/cptimer.c 2023-03-15 17:40:23.995981000 +0900
@@ -68,6 +68,7 @@ double scnds ( )
{
double sec=0.0;
+#ifndef __NEC__
#if defined(_WIN32)
// from MSDN docs.
FILETIME ct,et,kt,ut;
@@ -83,6 +84,7 @@ double scnds ( )
sec = ((double)T.ru_utime.tv_sec + ((double)T.ru_utime.tv_usec)/1000000.0);
#endif
+#endif
return sec;
}
diff -uprN qe-7.1.org/external/devxlib/src/device_fbuff.f90 qe-7.1/external/devxlib/src/device_fbuff.f90
--- qe-7.1.org/external/devxlib/src/device_fbuff.f90 2022-06-15 21:34:00.000000000 +0900
+++ qe-7.1/external/devxlib/src/device_fbuff.f90 2023-03-15 17:38:49.627588000 +0900
@@ -18,7 +18,11 @@ module tb_dev
#if defined(__CUDA)
BYTE, POINTER , device :: space(:)
#else
+#ifndef __NEC__
BYTE, POINTER :: space(:)
+#else
+ integer(1), POINTER :: space(:)
+#endif
#endif
LOGICAL :: locked
TYPE(Node), POINTER :: Next
@@ -450,7 +454,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -487,7 +495,11 @@ contains
integer :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -524,7 +536,11 @@ contains
integer :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -561,7 +577,11 @@ contains
integer :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -600,7 +620,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -637,7 +661,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -674,7 +702,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -711,7 +743,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -750,7 +786,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -787,7 +827,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -824,7 +868,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -861,7 +909,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -1180,7 +1232,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1213,7 +1269,11 @@ contains
integer :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1246,7 +1306,11 @@ contains
integer :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1279,7 +1343,11 @@ contains
integer :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1314,7 +1382,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1347,7 +1419,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1380,7 +1456,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1413,7 +1493,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1448,7 +1532,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1481,7 +1569,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1514,7 +1606,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1547,7 +1643,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -1574,7 +1674,11 @@ module tb_pin
#if defined(__CUDA)
BYTE, POINTER :: space(:)
#else
+#ifndef __NEC__
BYTE, POINTER :: space(:)
+#else
+ integer(1), POINTER :: space(:)
+#endif
#endif
LOGICAL :: locked
TYPE(Node), POINTER :: Next
@@ -2009,7 +2113,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2045,7 +2153,11 @@ contains
integer :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2081,7 +2193,11 @@ contains
integer :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2117,7 +2233,11 @@ contains
integer :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2155,7 +2275,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2191,7 +2315,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2227,7 +2355,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2263,7 +2395,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2301,7 +2437,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2337,7 +2477,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2373,7 +2517,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2409,7 +2557,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
! Free and simple compatibility with zero dimension buffers.
IF ( d == 0 ) d = 1
@@ -2715,7 +2867,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -2747,7 +2903,11 @@ contains
integer :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -2779,7 +2939,11 @@ contains
integer :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -2811,7 +2975,11 @@ contains
integer :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*4
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -2845,7 +3013,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -2877,7 +3049,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -2909,7 +3085,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -2941,7 +3121,11 @@ contains
real(DP) :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*8
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -2975,7 +3159,11 @@ contains
vsize(1) = vsize_
!
d = PRODUCT(vsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -3007,7 +3195,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(msize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -3039,7 +3231,11 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(tsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
CALL this%prepare_space(d, info)
!
@@ -3071,11 +3267,15 @@ contains
complex(DP) :: dummy
!
d = PRODUCT(fsize)
+#ifndef __NEC__
d = d*SIZEOF(dummy)
+#else
+ d = d*16
+#endif
!
CALL this%prepare_space(d, info)
!
end subroutine prepare_buffer_cf
-end module tb_pin
\ No newline at end of file
+end module tb_pin
diff -uprN qe-7.1.org/upflib/qvan2.f90 qe-7.1/upflib/qvan2.f90
--- qe-7.1.org/upflib/qvan2.f90 2022-06-15 21:33:56.000000000 +0900
+++ qe-7.1/upflib/qvan2.f90 2023-03-15 18:58:28.278425000 +0900
@@ -140,9 +140,11 @@ SUBROUTINE qvan2( ngy, ih, jh, np, qmod,
!
! ... calculates quantites depending on the module of G only when needed
!
+#ifndef __NEC__
#if ! defined _OPENMP