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Use calbec and s_psi_acc in LR_Modules/ch_psi_all

This commit is contained in:
Ivan Carnimeo 2023-10-02 11:53:48 +02:00
parent a3d9c2fb9c
commit b37a2fe136
1 changed files with 7 additions and 53 deletions
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60
LR_Modules/ch_psi_all.f90
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@ -28,15 +28,12 @@ SUBROUTINE ch_psi_all (n, h, ah, e, ik, m)
USE xc_lib, ONLY : exx_is_active
USE mp, ONLY : mp_sum
USE control_lr, ONLY : alpha_pv, nbnd_occ, lgamma
USE control_flags, ONLY : gamma_only
USE control_flags, ONLY : gamma_only, offload_type
USE wavefunctions, ONLY : evc
USE buffers, ONLY : get_buffer
USE io_files, ONLY : nwordwfcU
USE ldaU, ONLY : lda_plus_u, wfcU, lda_plus_u_kind
USE units_lr, ONLY : iuatswfc
#if defined(__CUDA)
USE becmod_gpum, ONLY : becp_d
#endif
IMPLICIT NONE
@ -162,8 +159,6 @@ CONTAINS
USE becmod, ONLY : becp, calbec
USE control_lr, ONLY : alpha_pv
#if defined(__CUDA)
USE becmod_gpum, ONLY : becp_d
USE becmod_subs_gpum, ONLY : calbec_gpu, using_becp_d_auto
USE cublas
#endif
@ -224,35 +219,16 @@ CONTAINS
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 defined(__CUDA)
if (m_end >= m_start) then
CALL using_becp_d_auto(2)
!$acc host_data use_device(hpsi(:,m_start:m_end),vkb)
CALL calbec_gpu (n, vkb(:,:), hpsi(:,m_start:m_end), becp_d, m_end- m_start + 1) !
!$acc end host_data
CALL calbec (offload_type, n, vkb, hpsi(:,m_start:m_end), becp, m_end- m_start + 1)
endif
else
CALL using_becp_d_auto(2)
!$acc host_data use_device(hpsi,vkb)
CALL calbec_gpu (n, vkb(:,:), hpsi, becp_d, m)
!$acc end host_data
CALL calbec (offload_type, n, vkb, hpsi, becp, m)
endif
#else
if (m_end >= m_start) then
CALL calbec (n, vkb, hpsi(:,m_start:m_end), becp, m_end- m_start + 1)
endif
else
CALL calbec (n, vkb, hpsi, becp, m)
endif
#endif
CALL stop_clock_gpu ('ch_psi_calbec')
#if defined(__CUDA)
!$acc host_data use_device(hpsi, spsi)
CALL s_psi_gpu (npwx, n, m, hpsi, spsi)
CALL s_psi_acc (npwx, n, m, hpsi, spsi)
!$acc end host_data
#else
CALL s_psi (npwx, n, m, hpsi, spsi)
#endif
!$acc parallel loop collapse(2)
DO ibnd = 1, m
DO ig = 1, n
@ -284,8 +260,6 @@ CONTAINS
fwfft_orbital_gamma, calbec_rs_gamma, s_psir_gamma
use gvect, only : gstart
#if defined(__CUDA)
USE becmod_gpum, ONLY : becp_d
USE becmod_subs_gpum, ONLY : calbec_gpu, using_becp_d_auto
USE cublas
#endif
@ -347,34 +321,14 @@ CONTAINS
CALL start_clock_gpu ('ch_psi_calbec')
if (use_bgrp_in_hpsi .AND. .NOT. exx_is_active() .AND. m > 1) then
call divide( inter_bgrp_comm, m, m_start, m_end)
#if defined(__CUDA)
if (m_end >= m_start) then
CALL using_becp_d_auto(2)
!$acc host_data use_device(hpsi(:,m_start:m_end),vkb)
CALL calbec_gpu (n, vkb(:,:), hpsi(:,m_start:m_end), becp_d, m_end- m_start + 1) !
!$acc end host_data
endif
if (m_end >= m_start) CALL calbec (offload_type, n, vkb, hpsi(:,m_start:m_end), becp, m_end- m_start + 1)
else
CALL using_becp_d_auto(2)
!$acc host_data use_device(hpsi,vkb)
CALL calbec_gpu (n, vkb(:,:), hpsi, becp_d, m)
!$acc end host_data
endif
#else
if (m_end >= m_start) CALL calbec (n, vkb, hpsi(:,m_start:m_end), becp, m_end- m_start + 1)
else
CALL calbec (n, vkb, hpsi, becp, m)
CALL calbec (offload_type, n, vkb, hpsi, becp, m)
end if
#endif
CALL stop_clock_gpu ('ch_psi_calbec')
#if defined(__CUDA)
!$acc host_data use_device(hpsi, spsi)
CALL s_psi_gpu (npwx, n, m, hpsi, spsi)
CALL s_psi_acc (npwx, n, m, hpsi, spsi)
!$acc end host_data
#else
CALL s_psi (npwx, n, m, hpsi, spsi)
#endif
ENDIF
!$acc parallel loop collapse(2)
DO ibnd = 1, m