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Merge branch 'develop' into 'develop' 

fixed a compatibility problem with qe 7.0

See merge request QEF/q-e!1825
This commit is contained in:
giannozz 2022-05-06 12:22:35 +00:00
parent 87aa68656e a30d70cb3c
commit 4405938d9a
1 changed files with 22 additions and 16 deletions
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38
PP/src/pw2bgw.f90
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@ -80,7 +80,7 @@
! write_vxc_r - calculates matrix elements of exchange-correlation potential
! in R-space (units of eV) [only local part of Vxc]
! write_vxc_g - calculates matrix elements of exchange-correlation potential
! in G-space (units of eV) [supports non-local Vxc]
! in G-space (units of eV) [only local part of Vxc]
! write_kih - calculates matrix elements of KIH = Kinetic energy + Ionic potential
! + Hartree (units of eV) [supports non-local Vxc] [supports metaGGA,
! hybrid functionals]
@ -1789,7 +1789,7 @@ SUBROUTINE calc_rhog (rhog_nvmin, rhog_nvmax)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik - iks + 1, -1)
DO ib = rhog_nvmin, rhog_nvmax
psic (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)
DO ig = 1, npw
! ZL: add for spinors
IF (nspin == 4) THEN
@ -2602,7 +2602,7 @@ SUBROUTINE write_vxc_r (output_file_name, diag_nmin, diag_nmax, &
IF (ndiag .GT. 0) THEN
DO ib = diag_nmin, diag_nmax
psic (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -2639,7 +2639,7 @@ SUBROUTINE write_vxc_r (output_file_name, diag_nmin, diag_nmax, &
IF (noffdiag .GT. 0) THEN
DO ib = offdiag_nmin, offdiag_nmax
psic (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -2658,7 +2658,7 @@ SUBROUTINE write_vxc_r (output_file_name, diag_nmin, diag_nmax, &
ENDIF !FZ: added for spinors
DO ib2 = offdiag_nmin, offdiag_nmax
psic2 (:) = (0.0D0, 0.0D0)
psic_nc2 (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc2 (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -3080,7 +3080,7 @@ SUBROUTINE write_vxc_g (output_file_name, diag_nmin, diag_nmax, &
IF (ndiag .GT. 0) THEN
DO ib = diag_nmin, diag_nmax
psic (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -3125,7 +3125,7 @@ SUBROUTINE write_vxc_g (output_file_name, diag_nmin, diag_nmax, &
ENDIF
ENDDO
psic (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -3155,7 +3155,7 @@ SUBROUTINE write_vxc_g (output_file_name, diag_nmin, diag_nmax, &
IF (noffdiag .GT. 0) THEN
DO ib = offdiag_nmin, offdiag_nmax
psic (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -3200,7 +3200,7 @@ SUBROUTINE write_vxc_g (output_file_name, diag_nmin, diag_nmax, &
ENDIF
ENDDO
psic (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -3214,7 +3214,7 @@ SUBROUTINE write_vxc_g (output_file_name, diag_nmin, diag_nmax, &
! CALL vexx (npwx, npw, 1, psic, hpsi)
DO ib2 = offdiag_nmin, offdiag_nmax
psic2 (:) = (0.0D0, 0.0D0)
psic_nc2 (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc2 (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -3744,7 +3744,7 @@ SUBROUTINE write_kih (kih_file_name, vxc_hybrid_file_name, diag_nmin, diag_nmax,
hpsi (:) = (0.0D0, 0.0D0)
psic_temp (:) = (0.0D0, 0.0D0)
hpsi_temp (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
hpsi_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
psic_nc_temp (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
hpsi_nc_temp (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
@ -3811,7 +3811,7 @@ SUBROUTINE write_kih (kih_file_name, vxc_hybrid_file_name, diag_nmin, diag_nmax,
ENDIF !FZ: added for spinors
ENDDO
psic (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -3842,9 +3842,9 @@ SUBROUTINE write_kih (kih_file_name, vxc_hybrid_file_name, diag_nmin, diag_nmax,
DO ib = offdiag_nmin, offdiag_nmax
psic (:) = (0.0D0, 0.0D0)
hpsi (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
hpsi_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
psic_nc_temp (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc_temp (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
hpsi_nc_temp (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
@ -3911,7 +3911,7 @@ SUBROUTINE write_kih (kih_file_name, vxc_hybrid_file_name, diag_nmin, diag_nmax,
ENDIF !FZ: added for spinors
ENDDO
psic (:) = (0.0D0, 0.0D0)
psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -3925,7 +3925,7 @@ SUBROUTINE write_kih (kih_file_name, vxc_hybrid_file_name, diag_nmin, diag_nmax,
! CALL vexx (npwx, npw, 1, psic, hpsi)
DO ib2 = offdiag_nmin, offdiag_nmax
psic2 (:) = (0.0D0, 0.0D0)
psic_nc2 (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
if (nspin == 4) psic_nc2 (:,:) = (0.0D0, 0.0D0)! FZ: added for spinors
DO ig = 1, npw
IF (nspin == 4) THEN !FZ: added for spinors
DO isp = 1, nst !FZ: added for spinors
@ -4525,6 +4525,9 @@ SUBROUTINE write_vkbg (output_file_name, symm_type, wfng_kgrid, &
ngk_g = ngk_g / nbgrp
npw_g = MAXVAL ( igk_l2g ( :, : ) )
CALL mp_max ( npw_g, intra_pool_comm )
!XX
CALL mp_max( npw_g, inter_pool_comm )
!XX
npwx_g = MAXVAL ( ngk_g ( : ) )
CALL cryst_to_cart (nkstot, xk, at, -1)
@ -4593,6 +4596,9 @@ SUBROUTINE write_vkbg (output_file_name, symm_type, wfng_kgrid, &
ENDDO
ENDIF
CALL mp_sum ( itmp, intra_bgrp_comm )
!XX
CALL mp_sum ( itmp, inter_pool_comm )
!XX
ngg = 0
DO ig = 1, npw_g
IF ( itmp ( ig ) .EQ. ig ) THEN