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Unused file in OS-CFT code (fix dependencies)

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Ivan Carnimeo 2023-11-07 18:04:06 +01:00
parent f1c9bf394f
commit 330c43de2d
1 changed files with 0 additions and 119 deletions
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119
PW/src/oscdft_wfcO_gpu.f90
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@ -1,119 +0,0 @@
MODULE oscdft_wfcO_gpu
#if defined (__OSCDFT)
USE kinds, ONLY : DP
USE oscdft_wavefunction, ONLY : oscdft_wavefunction_type
USE oscdft_indices, ONLY : oscdft_indices_type,&
oscdft_constr_indices_type,&
oscdft_orbital_indices_type
USE oscdft_input, ONLY : oscdft_input_type
USE oscdft_context, ONLY : oscdft_context_type
PRIVATE
PUBLIC orthoOwfc_gpu
CONTAINS
SUBROUTINE orthoOwfc_gpu(ctx)
USE buffers, ONLY : get_buffer, save_buffer
USE klist, ONLY : nks, xk, ngk, igk_k
USE wvfct, ONLY : npwx
USE uspp, ONLY : nkb, vkb
USE uspp_param, ONLY : upf
USE becmod, ONLY : allocate_bec_type,&
deallocate_bec_type,&
becp, calbec, bec_type
!civn
!USE becmod_gpum, ONLY : becp_d
!USE becmod_subs_gpum, ONLY : using_becp_auto, using_becp_d_auto, calbec_gpu
USE noncollin_module, ONLY : npol
USE basis, ONLY : natomwfc
USE ions_base, ONLY : nat, ityp
USE symm_base, ONLY : nsym
USE uspp_init, ONLY : init_us_2
USE oscdft_wavefunction, ONLY : check_bec_type_unallocated
USE oscdft_wavefunction_subs, ONLY : oscdft_fill_wavefunctions,&
oscdft_poolrecover_overlap
USE oscdft_wavefunction_subs_gpu,&
ONLY : oscdft_ortho_swfc_gpu,&
oscdft_get_overlap_gpu,&
oscdft_lowdin_ortho_overlap_gpu
IMPLICIT NONE
TYPE(oscdft_context_type), INTENT(INOUT), TARGET :: ctx
INTEGER :: ik, npw
TYPE(oscdft_input_type), POINTER :: inp
TYPE(oscdft_indices_type), POINTER :: idx
TYPE(oscdft_orbital_indices_type), POINTER :: orbs
TYPE(oscdft_constr_indices_type), POINTER :: constr
TYPE(oscdft_wavefunction_type), POINTER :: wfcO, wfcS, wfcF
COMPLEX(DP), ALLOCATABLE :: wfcatom(:,:), swfcatom(:,:)
IF (.NOT.ctx%wfc_allocated) THEN
CALL errore("oscdft_orthoOwfc", "call oscdft_init_wfcO first", 1)
END IF
CALL start_clock("oscdft_orthoOwfc_gpu")
! WRITE(stdout, *) "orthoOwfc"
inp => ctx%inp
idx => ctx%idx
orbs => idx%orbs
constr => idx%constr
wfcO => ctx%wfcO
wfcS => ctx%wfcS
wfcF => ctx%forces%wfcO
ctx%nst%eigvects_set = .false.
ALLOCATE(wfcatom(npwx*npol,natomwfc), swfcatom(npwx*npol,natomwfc))
!$acc data create(wfcatom, swfcatom)
CALL check_bec_type_unallocated(becp)
CALL allocate_bec_type(nkb, natomwfc, becp)
!civn
!CALL using_becp_auto(2)
DO ik=1,nks
!$acc host_data use_device(wfcatom, swfcatom)
CALL atomic_wfc_gpu(ik, wfcatom)
npw = ngk(ik)
CALL init_us_2(npw, igk_k(1,ik), xk(1,ik), vkb, .true.)
!civn
!CALL using_becp_d_auto(2)
!$acc data present(vkb(:,:))
!$acc host_data use_device(vkb)
!civn
!CALL calbec_gpu(npw, vkb, wfcatom, becp_d)
!$acc end host_data
!$acc end data
!civn
!CALL s_psi_gpu(npwx, npw, natomwfc, wfcatom, swfcatom)
!--> CALL s_psi_acc(npwx, npw, natomwfc, wfcatom, swfcatom)
!$acc end host_data
IF (inp%orthogonalize_swfc) THEN
CALL oscdft_ortho_swfc_gpu(npwx, npw, natomwfc, wfcatom, swfcatom, .false.)
ELSE IF (inp%normalize_swfc) THEN
CALL oscdft_ortho_swfc_gpu(npwx, npw, natomwfc, wfcatom, swfcatom, .true.)
END IF
!$acc update host(wfcatom, swfcatom)
CALL oscdft_fill_wavefunctions(idx, wfcO, ik, wfcatom, swfcatom)
CALL oscdft_fill_wavefunctions(idx, wfcS, ik, wfcatom, swfcatom)
CALL oscdft_fill_wavefunctions(idx, wfcF, ik, wfcatom, swfcatom)
IF (inp%orthogonalize_ns) THEN
CALL oscdft_get_overlap_gpu(ctx, ik, wfcS%source, wfcatom, swfcatom)
END IF
END DO
CALL deallocate_bec_type(becp)
!civn
!CALL using_becp_auto(2)
!$acc end data
DEALLOCATE(wfcatom, swfcatom)
IF (inp%orthogonalize_ns) THEN
CALL oscdft_poolrecover_overlap(idx)
CALL oscdft_lowdin_ortho_overlap_gpu(ctx)
END IF
CALL stop_clock("oscdft_orthoOwfc_gpu")
END SUBROUTINE orthoOwfc_gpu
#endif
END MODULE oscdft_wfcO_gpu