mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'qe_dav' into 'develop'
clean sum_band_gpu See merge request QEF/q-e!2313
This commit is contained in:
giannozz
commit
26bcc6b62e
|
|
@ -1642,6 +1642,10 @@ MODULE realus
|
|||
!
|
||||
REAL(DP), EXTERNAL :: ddot
|
||||
!
|
||||
!-------------------TEMPORARY-----------
|
||||
INTEGER :: ngk1
|
||||
LOGICAL :: is_present, acc_is_present
|
||||
!---------------------------------------
|
||||
!
|
||||
CALL start_clock( 'calbec_rs' )
|
||||
!
|
||||
|
|
@ -1653,9 +1657,18 @@ MODULE realus
|
|||
!
|
||||
becp_r(:,ibnd)=0.d0
|
||||
IF ( ibnd+1 <= last ) becp_r(:,ibnd+1)=0.d0
|
||||
!
|
||||
! Clearly for an odd number of bands for ibnd=nbnd=last you don't have
|
||||
! anymore bands, and so the imaginary part equal zero
|
||||
!
|
||||
!-------------TEMPORARY---------------------
|
||||
ngk1 = SIZE(psic)
|
||||
#if defined(_OPENACC)
|
||||
is_present = acc_is_present(psic,ngk1)
|
||||
!$acc update self(psic) if (is_present)
|
||||
#endif
|
||||
!-------------------------------------------
|
||||
!
|
||||
!
|
||||
! copy psic into a box-friendly array (and scatter it across intra_bbox_comm if needed)
|
||||
!
|
||||
|
|
@ -1677,7 +1690,7 @@ MODULE realus
|
|||
!
|
||||
mbia = maxbox_beta(ia) ; IF ( mbia == 0 ) CYCLE
|
||||
!
|
||||
ijkb0 = ofsbeta(ia)
|
||||
ijkb0 = ofsbeta(ia)
|
||||
!$omp parallel default(shared) private(ih,ikb,ir,bcr,bci)
|
||||
!$omp do
|
||||
DO ir =1, mbia
|
||||
|
|
@ -1703,7 +1716,7 @@ MODULE realus
|
|||
DO ih = 1, nh_nt
|
||||
!
|
||||
ikb = ijkb0 + ih
|
||||
bci = ddot( mbia, betasave(box_s(ia):box_e(ia),ih), 1, wi(:) , 1 )
|
||||
bci = ddot( mbia, betasave(box_s(ia): box_e(ia),ih), 1, wi(:) , 1 )
|
||||
becp_r(ikb,ibnd+1) = fac * bci
|
||||
!
|
||||
ENDDO
|
||||
|
|
@ -2197,11 +2210,6 @@ MODULE realus
|
|||
!
|
||||
INTEGER :: ebnd
|
||||
!
|
||||
!-------------------TEMPORARY-----------
|
||||
! INTEGER :: ngk1
|
||||
! LOGICAL :: is_present, acc_is_present
|
||||
!---------------------------------------
|
||||
!
|
||||
!Task groups
|
||||
!
|
||||
!The new task group version based on vloc_psi
|
||||
|
|
@ -2229,14 +2237,6 @@ MODULE realus
|
|||
!
|
||||
CALL wave_g2r( orbital(1:ngk(1),ibnd:ebnd), psic, dffts )
|
||||
!
|
||||
!-------------TEMPORARY---------------------
|
||||
! ngk1 = SIZE(psic)
|
||||
!#if defined(_OPENACC)
|
||||
! is_present = acc_is_present(psic,ngk1)
|
||||
! !$acc update self(psic) if (is_present)
|
||||
!#endif
|
||||
!-------------------------------------------
|
||||
!
|
||||
IF (PRESENT(conserved)) THEN
|
||||
IF (conserved) THEN
|
||||
IF (.NOT. ALLOCATED(psic_temp) ) ALLOCATE( psic_temp(SIZE(psic)) )
|
||||
|
|
@ -2294,11 +2294,6 @@ MODULE realus
|
|||
LOGICAL :: add_to_orbital_
|
||||
COMPLEX(DP), ALLOCATABLE :: psio(:,:)
|
||||
!
|
||||
!-------------------TEMPORARY-----------
|
||||
! INTEGER :: ngk1
|
||||
! LOGICAL :: is_present, acc_is_present
|
||||
!---------------------------------------
|
||||
!
|
||||
! ... Task groups
|
||||
!print *, "->Fourier space"
|
||||
CALL start_clock( 'fwfft_orbital' )
|
||||
|
|
@ -2358,33 +2353,29 @@ MODULE realus
|
|||
!
|
||||
CALL wave_r2g( psic(1:dffts%nnr), psio, dffts )
|
||||
!
|
||||
!-------------TEMPORARY---------------------
|
||||
! ngk1 = SIZE(psic)
|
||||
!#if defined(_OPENACC)
|
||||
! is_present = acc_is_present(psic,ngk1)
|
||||
! !$acc update self(psic) if (is_present)
|
||||
!#endif
|
||||
!-------------------------------------------
|
||||
!
|
||||
fac = 1.d0
|
||||
IF ( ibnd<last ) fac = 0.5d0
|
||||
!
|
||||
IF ( add_to_orbital_ ) THEN
|
||||
#if defined(_OPENACC)
|
||||
!$acc parallel loop
|
||||
! !$omp parallel do
|
||||
#else
|
||||
!$omp parallel do
|
||||
#endif
|
||||
DO j = 1, ngk(1)
|
||||
orbital(j,ibnd) = orbital(j,ibnd) + fac*psio(j,1)
|
||||
IF (ibnd<last) orbital(j,ibnd+1) = orbital(j,ibnd+1) + fac*psio(j,2)
|
||||
ENDDO
|
||||
! !$omp end parallel do
|
||||
ELSE
|
||||
!$acc parallel loop
|
||||
! !$omp parallel do
|
||||
#if defined(_OPENACC)
|
||||
!$acc parallel loop
|
||||
#else
|
||||
!$omp parallel do
|
||||
#endif
|
||||
DO j = 1, ngk(1)
|
||||
orbital(j,ibnd) = fac*psio(j,1)
|
||||
IF (ibnd<last) orbital(j,ibnd+1) = fac*psio(j,2)
|
||||
ENDDO
|
||||
! !$omp end parallel do
|
||||
ENDIF
|
||||
!
|
||||
DEALLOCATE( psio )
|
||||
|
|
|
|||
|
|
@ -973,7 +973,6 @@ SUBROUTINE sum_bec_gpu ( ik, current_spin, ibnd_start, ibnd_end, this_bgrp_nbnd
|
|||
USE mp_bands, ONLY : nbgrp,inter_bgrp_comm
|
||||
USE mp, ONLY : mp_sum
|
||||
USE upf_spinorb, ONLY : fcoef
|
||||
USE wavefunctions, ONLY : psic
|
||||
!
|
||||
! Used to avoid unnecessary memcopy
|
||||
USE xc_lib, ONLY : xclib_dft_is
|
||||
|
|
@ -1001,7 +1000,6 @@ SUBROUTINE sum_bec_gpu ( ik, current_spin, ibnd_start, ibnd_end, this_bgrp_nbnd
|
|||
if (gamma_only) then
|
||||
do ibnd = ibnd_start, ibnd_end, 2
|
||||
call invfft_orbital_gamma(evc,ibnd,ibnd_end)
|
||||
!$acc update self(psic)
|
||||
call calbec_rs_gamma(ibnd,ibnd_end,becp%r)
|
||||
enddo
|
||||
call mp_sum(becp%r,inter_bgrp_comm)
|
||||
|
|
|
|||
Loading…
Reference in New Issue