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Compute becp only if okvan is true in LR_Modules/ch_psi_all.f90

This commit is contained in:
Jae-Mo Lihm 2024-05-10 17:25:23 +02:00
parent de3035747f
commit 188e5a47ac
1 changed files with 22 additions and 18 deletions
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40
LR_Modules/ch_psi_all.f90
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@ -17,7 +17,7 @@ SUBROUTINE ch_psi_all (n, h, ah, e, ik, m)
USE cell_base, ONLY : tpiba
USE wvfct, ONLY : npwx, nbnd, current_k
USE becmod, ONLY : becp, calbec
USE uspp, ONLY : nkb, vkb
USE uspp, ONLY : nkb, vkb, okvan
USE fft_base, ONLY : dffts
USE gvect, ONLY : g
USE klist, ONLY : xk, igk_k
@ -216,16 +216,18 @@ CONTAINS
!
! And apply S again
!
CALL start_clock_gpu ('ch_psi_calbec')
if (use_bgrp_in_hpsi .AND. .NOT. exx_is_active() .AND. m > 1) then
call divide (inter_bgrp_comm, m, m_start, m_end)
if (m_end >= m_start) then
CALL calbec (offload_type, n, vkb, hpsi(:,m_start:m_end), becp, m_end- m_start + 1)
IF (okvan) THEN
CALL start_clock_gpu ('ch_psi_calbec')
if (use_bgrp_in_hpsi .AND. .NOT. exx_is_active() .AND. m > 1) then
call divide (inter_bgrp_comm, m, m_start, m_end)
if (m_end >= m_start) then
CALL calbec (offload_type, n, vkb, hpsi(:,m_start:m_end), becp, m_end- m_start + 1)
endif
else
CALL calbec (offload_type, n, vkb, hpsi, becp, m)
endif
else
CALL calbec (offload_type, n, vkb, hpsi, becp, m)
endif
CALL stop_clock_gpu ('ch_psi_calbec')
CALL stop_clock_gpu ('ch_psi_calbec')
ENDIF ! okvan
!$acc host_data use_device(hpsi, spsi)
CALL s_psi_acc (npwx, n, m, hpsi, spsi)
!$acc end host_data
@ -318,14 +320,16 @@ CONTAINS
ENDDO
!$acc update device(hpsi, spsi)
ELSE
CALL start_clock_gpu ('ch_psi_calbec')
if (use_bgrp_in_hpsi .AND. .NOT. exx_is_active() .AND. m > 1) then
call divide( inter_bgrp_comm, m, m_start, m_end)
if (m_end >= m_start) CALL calbec (offload_type, n, vkb, hpsi(:,m_start:m_end), becp, m_end- m_start + 1)
else
CALL calbec (offload_type, n, vkb, hpsi, becp, m)
end if
CALL stop_clock_gpu ('ch_psi_calbec')
IF (okvan) THEN
CALL start_clock_gpu ('ch_psi_calbec')
if (use_bgrp_in_hpsi .AND. .NOT. exx_is_active() .AND. m > 1) then
call divide( inter_bgrp_comm, m, m_start, m_end)
if (m_end >= m_start) CALL calbec (offload_type, n, vkb, hpsi(:,m_start:m_end), becp, m_end- m_start + 1)
else
CALL calbec (offload_type, n, vkb, hpsi, becp, m)
end if
CALL stop_clock_gpu ('ch_psi_calbec')
ENDIF ! okvan
!$acc host_data use_device(hpsi, spsi)
CALL s_psi_acc (npwx, n, m, hpsi, spsi)
!$acc end host_data