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Update cabec related things in ph, tddfpt, hp

This commit is contained in:
Ivan Carnimeo 2023-10-16 14:02:12 +02:00
parent aacb31a5c0
commit f59d86efbf
7 changed files with 18 additions and 50 deletions
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10
HP/src/hp_allocate_q.f90
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@ -19,7 +19,7 @@ subroutine hp_allocate_q
USE noncollin_module, ONLY : npol, nspin_mag
USE fft_base, ONLY : dfftp
USE wavefunctions, ONLY : evc
USE becmod, ONLY : allocate_bec_type
USE becmod, ONLY : allocate_bec_type, allocate_bec_type_acc, becp
USE uspp, ONLY : nkb, okvan
USE qpoint, ONLY : nksq, eigqts
USE lrus, ONLY : becp1
@ -27,10 +27,6 @@ subroutine hp_allocate_q
USE control_lr, ONLY : lgamma
USE ldaU, ONLY : Hubbard_lmax, nwfcU
USE ldaU_lr, ONLY : swfcatomk, swfcatomkpq
#if defined(__CUDA)
USE becmod_gpum, ONLY: becp_d
USE becmod_subs_gpum, ONLY: allocate_bec_type_gpu
#endif
!
IMPLICIT NONE
INTEGER :: ik
@ -52,10 +48,8 @@ subroutine hp_allocate_q
ALLOCATE (becp1(nksq))
DO ik = 1,nksq
CALL allocate_bec_type ( nkb, nbnd, becp1(ik) )
#if defined(__CUDA)
CALL allocate_bec_type_gpu(nkb,nbnd,becp_d)
#endif
ENDDO
CALL allocate_bec_type_acc(nkb,nbnd,becp)
ENDIF
!
ALLOCATE (swfcatomk(npwx,nwfcU))

17
HP/src/hp_solve_linear_system.f90
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@ -28,7 +28,7 @@ SUBROUTINE hp_solve_linear_system (na, iq)
USE wvfct, ONLY : nbnd, npwx
USE uspp, ONLY : okvan, nkb
USE uspp_param, ONLY : nhm
USE becmod, ONLY : allocate_bec_type, deallocate_bec_type, becp
USE becmod, ONLY : allocate_bec_type_acc, deallocate_bec_type_acc, becp
USE buffers, ONLY : save_buffer, get_buffer
USE noncollin_module, ONLY : npol, nspin_mag
USE paw_variables, ONLY : okpaw
@ -51,10 +51,6 @@ SUBROUTINE hp_solve_linear_system (na, iq)
USE apply_dpot_mod, ONLY : apply_dpot_allocate, apply_dpot_deallocate
USE efermi_shift, ONLY : ef_shift, def
USE response_kernels, ONLY : sternheimer_kernel
#if defined(__CUDA)
USE becmod_gpum, ONLY: becp_d
USE becmod_subs_gpum, ONLY: allocate_bec_type_gpu
#endif
!
IMPLICIT NONE
!
@ -137,10 +133,9 @@ SUBROUTINE hp_solve_linear_system (na, iq)
!
IF (okvan) ALLOCATE (int3 ( nhm, nhm, nat, nspin_mag, 1))
IF (okpaw) ALLOCATE (int3_paw ( nhm, nhm, nat, nspin_mag, 1))
CALL allocate_bec_type (nkb, nbnd, becp)
#if defined(__CUDA)
CALL allocate_bec_type_gpu(nkb,nbnd,becp_d)
#endif
write(*,*) '@2a'
CALL allocate_bec_type_acc (nkb, nbnd, becp)
write(*,*) '@2b'
!
ALLOCATE (dbecsum((nhm*(nhm+1))/2, nat, nspin_mag, 1))
!
@ -412,7 +407,9 @@ SUBROUTINE hp_solve_linear_system (na, iq)
DEALLOCATE (t)
DEALLOCATE (tmq)
ENDIF
CALL deallocate_bec_type (becp)
write(*,*) '@2c'
CALL deallocate_bec_type_acc (becp)
write(*,*) '@2d'
!
WRITE( stdout,*) " "
WRITE( stdout,*) " =--------------------------------------------="

4
LR_Modules/ch_psi_all.f90
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@ -16,7 +16,7 @@ SUBROUTINE ch_psi_all (n, h, ah, e, ik, m)
USE kinds, ONLY : DP
USE cell_base, ONLY : tpiba
USE wvfct, ONLY : npwx, nbnd, current_k
USE becmod, ONLY : bec_type, becp, calbec
USE becmod, ONLY : becp, calbec
USE uspp, ONLY : nkb, vkb
USE fft_base, ONLY : dffts
USE gvect, ONLY : g
@ -100,7 +100,7 @@ SUBROUTINE ch_psi_all (n, h, ah, e, ik, m)
#if defined(__CUDA)
!$acc host_data use_device(h, hpsi, spsi)
CALL h_psi_gpu (npwx, n, m, h, hpsi)
CALL s_psi_gpu (npwx, n, m, h, spsi)
CALL s_psi_acc (npwx, n, m, h, spsi)
!$acc end host_data
#else
CALL h_psi (npwx, n, m, h, hpsi)

6
LR_Modules/ch_psi_all_complex.f90
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@ -16,7 +16,7 @@ SUBROUTINE ch_psi_all_complex (n, h, ah, e, ik, m)
USE kinds, ONLY : DP
USE cell_base, ONLY : tpiba
USE wvfct, ONLY : npwx, nbnd, current_k
USE becmod, ONLY : bec_type, becp, calbec
USE becmod, ONLY : becp, calbec
USE uspp, ONLY : nkb, vkb
USE fft_base, ONLY : dffts
USE gvect, ONLY : g
@ -99,7 +99,7 @@ SUBROUTINE ch_psi_all_complex (n, h, ah, e, ik, m)
!$acc data present(h, hpsi, spsi)
!$acc host_data use_device(h, hpsi, spsi)
CALL h_psi_gpu (npwx, n, m, h, hpsi)
CALL s_psi_gpu (npwx, n, m, h, spsi)
CALL s_psi_acc (npwx, n, m, h, spsi)
!$acc end host_data
!$acc end data
@ -167,7 +167,6 @@ CONTAINS
!
! K-point part
!
USE becmod, ONLY : becp, calbec
#if defined(__CUDA)
USE cublas
#endif
@ -259,7 +258,6 @@ CONTAINS
!
! gamma_only case
!
USE becmod, ONLY : becp, calbec
USE realus, ONLY : real_space, invfft_orbital_gamma, &
fwfft_orbital_gamma, calbec_rs_gamma, s_psir_gamma
use gvect, only : gstart

9
PHonon/PH/allocate_phq.f90
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@ -22,7 +22,7 @@ subroutine allocate_phq
USE fft_base, ONLY : dfftp
USE wavefunctions, ONLY : evc
USE nc_mag_aux, ONLY : int1_nc_save, deeq_nc_save
USE becmod, ONLY : bec_type, becp, allocate_bec_type, allocate_bec_type_acc
USE becmod, ONLY : becp, allocate_bec_type, allocate_bec_type_acc
USE uspp, ONLY : okvan, nkb, vkb
USE paw_variables, ONLY : okpaw
USE uspp_param, ONLY : nhm
@ -47,10 +47,6 @@ subroutine allocate_phq
sdwfcatomkpq, dvkb, vkbkpq, dvkbkpq
USE ldaU_lr, ONLY : swfcatomk, swfcatomkpq
USE qpoint_aux, ONLY : becpt, alphapt
#if defined(__CUDA)
USE becmod_gpum, ONLY: becp_d
USE becmod_subs_gpum, ONLY: allocate_bec_type_gpu
#endif
IMPLICIT NONE
INTEGER :: ik, ipol, ldim
@ -153,9 +149,6 @@ subroutine allocate_phq
ENDDO
END DO
CALL allocate_bec_type_acc ( nkb, nbnd, becp )
#if defined(__CUDA)
CALL allocate_bec_type_gpu ( nkb, nbnd, becp_d )
#endif
if (elph) then
allocate (el_ph_mat( nbnd, nbnd, nksq, 3*nat))

6
PHonon/PH/deallocate_phq.f90
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@ -12,7 +12,7 @@ subroutine deallocate_phq
!! Deallocates the variables allocated by \(\texttt{allocate_phq}\).
!
USE noncollin_module, ONLY : m_loc
USE becmod, ONLY: bec_type, becp, deallocate_bec_type_acc, &
USE becmod, ONLY: becp, deallocate_bec_type_acc, &
deallocate_bec_type
USE wavefunctions, ONLY: evc
USE ramanm, ONLY: ramtns
@ -44,10 +44,6 @@ subroutine deallocate_phq
dvkb, vkbkpq, dvkbkpq
USE ldaU_lr, ONLY : swfcatomk, swfcatomkpq
USE qpoint_aux, ONLY : ikmks, ikmkmqs, becpt, alphapt
#if defined(__CUDA)
USE becmod_gpum, ONLY : becp_d
USE becmod_subs_gpum, ONLY : deallocate_bec_type_gpu
#endif
USE nc_mag_aux, ONLY : int1_nc_save, deeq_nc_save
USE Coul_cut_2D_ph, ONLY : deallocate_2d_arrays

16
TDDFPT/src/lr_alloc_init.f90
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@ -28,15 +28,11 @@ SUBROUTINE lr_alloc_init()
USE realus, ONLY : tg_psic
USE noncollin_module, ONLY : nspin_mag, npol, noncolin
USE wavefunctions, ONLY : evc
USE becmod, ONLY : allocate_bec_type, bec_type, becp
USE becmod, ONLY : allocate_bec_type_acc, becp
USE lrus, ONLY : int3, int3_nc, becp1
USE eqv, ONLY : dmuxc, evq, dpsi, dvpsi
USE qpoint, ONLY : nksq, eigqts
USE control_lr, ONLY : nbnd_occ, nbnd_occx
#if defined(__CUDA)
USE becmod_gpum, ONLY: becp_d
USE becmod_subs_gpum, ONLY: allocate_bec_type_gpu
#endif
!
IMPLICIT NONE
!
@ -273,10 +269,7 @@ CONTAINS
!
IF (nkb > 0) THEN
!
IF (.not. allocated(becp%r)) CALL allocate_bec_type(nkb,nbnd,becp)
#if defined(__CUDA)
CALL allocate_bec_type_gpu(nkb,nbnd,becp_d)
#endif
IF (.not. allocated(becp%r)) CALL allocate_bec_type_acc(nkb,nbnd,becp)
!
ALLOCATE(becp_1(nkb,nbnd))
becp_1(:,:) = 0.0d0
@ -296,10 +289,7 @@ CONTAINS
!
IF (nkb > 0) THEN
!
IF(.not. allocated(becp%k)) CALL allocate_bec_type(nkb,nbnd,becp)
#if defined(__CUDA)
CALL allocate_bec_type_gpu(nkb,nbnd,becp_d)
#endif
IF(.not. allocated(becp%k)) CALL allocate_bec_type_acc(nkb,nbnd,becp)
!
IF (.NOT.eels) THEN
ALLOCATE(becp1_c(nkb,nbnd,nks))