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Commit 8c9bdcef authored by Marco Govoni's avatar Marco Govoni
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Merge branch 'dfpt_band_parallel' into 'develop' 

Add distributed band parallelization to Wstat

See merge request west-devel/West!35
parents 6e13d0ca 9d17440e
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.gitlab-ci.yml
View file @ 8c9bdcef
...@@ -54,7 +54,7 @@ stages: ...@@ -54,7 +54,7 @@ stages:
- make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`" - make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`"
- make -j4 all - make -j4 all
- cd test-suite - cd test-suite
- make NP=$CI_NP NI=$CI_NI NT=$CI_NT - make NP=$CI_NP NI=$CI_NI NB=$CI_NB NT=$CI_NT
artifacts: artifacts:
when: on_failure when: on_failure
paths: paths:
...@@ -83,6 +83,7 @@ gcc840_t: ...@@ -83,6 +83,7 @@ gcc840_t:
variables: variables:
CI_NP: 8 CI_NP: 8
CI_NI: 1 CI_NI: 1
CI_NB: 1
CI_NT: 1 CI_NT: 1
extends: extends:
- .template_bot_start - .template_bot_start
...@@ -92,7 +93,8 @@ gcc840_t: ...@@ -92,7 +93,8 @@ gcc840_t:
gcc930_t: gcc930_t:
variables: variables:
CI_NP: 8 CI_NP: 8
CI_NI: 1 CI_NI: 2
CI_NB: 2
CI_NT: 1 CI_NT: 1
extends: extends:
- .template_bot_start - .template_bot_start
...@@ -103,9 +105,10 @@ gcc930_t: ...@@ -103,9 +105,10 @@ gcc930_t:
gcc840_t2: gcc840_t2:
variables: variables:
CI_NP: 4 CI_NP: 8
CI_NI: 2 CI_NI: 2
CI_NT: 1 CI_NB: 1
CI_NT: 2
only: only:
- schedules - schedules
extends: extends:
...@@ -115,8 +118,9 @@ gcc840_t2: ...@@ -115,8 +118,9 @@ gcc840_t2:
gcc930_t2: gcc930_t2:
variables: variables:
CI_NP: 2 CI_NP: 8
CI_NI: 2 CI_NI: 1
CI_NB: 2
CI_NT: 2 CI_NT: 2
only: only:
- schedules - schedules
......
DFPT_kernel/Makefile
View file @ 8c9bdcef
...@@ -9,6 +9,7 @@ MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules $(MOD_FLAG)../../LA ...@@ -9,6 +9,7 @@ MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules $(MOD_FLAG)../../LA
$(MOD_FLAG)../Tools \ $(MOD_FLAG)../Tools \
$(MOD_FLAG)../FFT_kernel \ $(MOD_FLAG)../FFT_kernel \
$(MOD_FLAG)../Coulomb_kernel \ $(MOD_FLAG)../Coulomb_kernel \
$(MOD_FLAG)../Para_kernel \
$(MOD_FLAG). $(MOD_FLAG).
IFLAGS= IFLAGS=
......
DFPT_kernel/apply_sternheimerop_to_m_wfcs.f90
View file @ 8c9bdcef
! !
! Copyright (C) 2015-2017 M. Govoni ! Copyright (C) 2015-2017 M. Govoni
! This file is distributed under the terms of the ! This file is distributed under the terms of the
! GNU General Public License. See the file `License' ! GNU General Public License. See the file `License'
! in the root directory of the present distribution, ! in the root directory of the present distribution,
...@@ -7,7 +7,7 @@ ...@@ -7,7 +7,7 @@
! !
! This file is part of WEST. ! This file is part of WEST.
! !
! Contributors to this file: ! Contributors to this file:
! Marco Govoni ! Marco Govoni
! !
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
...@@ -40,7 +40,7 @@ SUBROUTINE apply_sternheimerop_to_m_wfcs(nbndval, psi, hpsi, e, alpha, m) ...@@ -40,7 +40,7 @@ SUBROUTINE apply_sternheimerop_to_m_wfcs(nbndval, psi, hpsi, e, alpha, m)
! input: the vector ! input: the vector
! output: the operator applied to the vector ! output: the operator applied to the vector
! !
! Workspace ! Workspace
! !
INTEGER :: ibnd, ig INTEGER :: ibnd, ig
COMPLEX(DP) :: za COMPLEX(DP) :: za
...@@ -50,11 +50,15 @@ SUBROUTINE apply_sternheimerop_to_m_wfcs(nbndval, psi, hpsi, e, alpha, m) ...@@ -50,11 +50,15 @@ SUBROUTINE apply_sternheimerop_to_m_wfcs(nbndval, psi, hpsi, e, alpha, m)
! compute the product of the hamiltonian with the h vector ! compute the product of the hamiltonian with the h vector
! !
hpsi=(0.0_DP,0.0_DP) hpsi=(0.0_DP,0.0_DP)
! !
IF(l_kinetic_only) THEN IF(l_kinetic_only) THEN
CALL k_psi( npwx, npw, m, psi, hpsi ) CALL k_psi( npwx, npw, m, psi, hpsi )
ELSE ELSE
CALL h_psi( npwx, npw, m, psi, hpsi ) !
! use h_psi_, i.e. h_psi without band parallelization, as wstat
! handles band parallelization separately in dfpt_module
!
CALL h_psi_( npwx, npw, m, psi, hpsi )
ENDIF ENDIF
! !
! then we compute the operator H-epsilon S ! then we compute the operator H-epsilon S
...@@ -74,4 +78,4 @@ SUBROUTINE apply_sternheimerop_to_m_wfcs(nbndval, psi, hpsi, e, alpha, m) ...@@ -74,4 +78,4 @@ SUBROUTINE apply_sternheimerop_to_m_wfcs(nbndval, psi, hpsi, e, alpha, m)
! !
CALL stop_clock ('stern') CALL stop_clock ('stern')
! !
END SUBROUTINE END SUBROUTINE
DFPT_kernel/dfpt_module.f90
View file @ 8c9bdcef
! !
! Copyright (C) 2015-2017 M. Govoni ! Copyright (C) 2015-2017 M. Govoni
! This file is distributed under the terms of the ! This file is distributed under the terms of the
! GNU General Public License. See the file `License' ! GNU General Public License. See the file `License'
! in the root directory of the present distribution, ! in the root directory of the present distribution,
...@@ -7,7 +7,7 @@ ...@@ -7,7 +7,7 @@
! !
! This file is part of WEST. ! This file is part of WEST.
! !
! Contributors to this file: ! Contributors to this file:
! Marco Govoni ! Marco Govoni
! !
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
...@@ -23,31 +23,29 @@ MODULE dfpt_module ...@@ -23,31 +23,29 @@ MODULE dfpt_module
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
! !
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE constants, ONLY : tpi
USE io_global, ONLY : stdout USE io_global, ONLY : stdout
USE wvfct, ONLY : nbnd,g2kin,et USE wvfct, ONLY : nbnd,et
USE fft_base, ONLY : dfftp,dffts USE fft_base, ONLY : dffts
USE gvect, ONLY : nl,nl,gstart,g,ngm USE gvect, ONLY : gstart
USE wavefunctions_module, ONLY : evc,psic USE wavefunctions_module, ONLY : evc,psic
USE gvecw, ONLY : gcutw
USE mp, ONLY : mp_sum,mp_barrier,mp_bcast USE mp, ONLY : mp_sum,mp_barrier,mp_bcast
USE mp_global, ONLY : inter_image_comm,inter_pool_comm,my_image_id USE mp_global, ONLY : inter_image_comm,inter_pool_comm,my_image_id,inter_bgrp_comm
USE fft_at_k, ONLY : single_fwfft_k,single_invfft_k USE fft_at_k, ONLY : single_fwfft_k,single_invfft_k
USE fft_at_gamma, ONLY : single_fwfft_gamma,single_invfft_gamma,double_fwfft_gamma,double_invfft_gamma USE fft_at_gamma, ONLY : single_fwfft_gamma,single_invfft_gamma,double_fwfft_gamma,double_invfft_gamma
USE fft_interfaces, ONLY : fwfft, invfft
USE buffers, ONLY : get_buffer USE buffers, ONLY : get_buffer
USE noncollin_module, ONLY : noncolin,npol USE noncollin_module, ONLY : noncolin,npol
USE bar, ONLY : bar_type,start_bar_type,update_bar_type,stop_bar_type USE bar, ONLY : bar_type,start_bar_type,update_bar_type,stop_bar_type
USE pwcom, ONLY : current_spin,wk,nks,nelup,neldw,isk,xk,npw,npwx,lsda,nkstot,& USE pwcom, ONLY : current_spin,nelup,neldw,isk,xk,npw,npwx,lsda,&
& current_k,ngk,igk_k & current_k,ngk,igk_k
USE cell_base, ONLY : tpiba2,omega,at USE cell_base, ONLY : omega
USE control_flags, ONLY : gamma_only, io_level USE control_flags, ONLY : gamma_only
USE io_files, ONLY : tmp_dir, nwordwfc, iunwfc, diropn USE uspp, ONLY : nkb, vkb
USE uspp, ONLY : nkb, vkb, okvan
USE westcom, ONLY : nbnd_occ,iuwfc,lrwfc,npwqx,npwq,igq_q,fftdriver USE westcom, ONLY : nbnd_occ,iuwfc,lrwfc,npwqx,npwq,igq_q,fftdriver
USE io_push, ONLY : io_push_title USE io_push, ONLY : io_push_title
USE mp_world, ONLY : mpime,world_comm USE mp_world, ONLY : world_comm
USE types_bz_grid, ONLY : k_grid, q_grid, compute_phase USE types_bz_grid, ONLY : k_grid, q_grid, compute_phase
USE class_idistribute, ONLY : idistribute
USE distribution_center, ONLY : occband
! !
IMPLICIT NONE IMPLICIT NONE
! !
...@@ -61,14 +59,15 @@ MODULE dfpt_module ...@@ -61,14 +59,15 @@ MODULE dfpt_module
! !
! Workspace ! Workspace
! !
INTEGER :: ipert, ig, ir, ibnd, iks, ikqs, ikq, ik, is INTEGER :: ipert, ig, ir, ibnd, ibnd2, lbnd, iks, ikqs, ikq, ik, is
INTEGER :: i, j, k
INTEGER :: nbndval, ierr INTEGER :: nbndval, ierr
INTEGER :: npwkq INTEGER :: npwkq
! !
REAL(DP) :: g0(3) REAL(DP) :: g0(3)
REAL(DP) :: anorm REAL(DP) :: anorm
REAL(DP), ALLOCATABLE :: eprec(:) REAL(DP), ALLOCATABLE :: eprec(:)
REAL(DP), ALLOCATABLE :: eprec_loc(:)
REAL(DP), ALLOCATABLE :: et_loc(:)
! !
COMPLEX(DP), ALLOCATABLE :: dvpsi(:,:),dpsi(:,:) COMPLEX(DP), ALLOCATABLE :: dvpsi(:,:),dpsi(:,:)
COMPLEX(DP), ALLOCATABLE :: aux_r(:),aux_g(:) COMPLEX(DP), ALLOCATABLE :: aux_r(:),aux_g(:)
...@@ -79,8 +78,6 @@ MODULE dfpt_module ...@@ -79,8 +78,6 @@ MODULE dfpt_module
! !
TYPE(bar_type) :: barra TYPE(bar_type) :: barra
! !
LOGICAL :: conv_dfpt
LOGICAL :: exst,exst_mem
LOGICAL :: l_dost LOGICAL :: l_dost
! !
CHARACTER(LEN=512) :: title CHARACTER(LEN=512) :: title
...@@ -98,6 +95,8 @@ MODULE dfpt_module ...@@ -98,6 +95,8 @@ MODULE dfpt_module
ENDIF ENDIF
CALL io_push_title(TRIM(ADJUSTL(title))) CALL io_push_title(TRIM(ADJUSTL(title)))
! !
occband = idistribute()
!
dng=0.0_DP dng=0.0_DP
! !
CALL start_bar_type( barra, 'dfpt', MAX(m,1) * k_grid%nps ) CALL start_bar_type( barra, 'dfpt', MAX(m,1) * k_grid%nps )
...@@ -116,7 +115,7 @@ MODULE dfpt_module ...@@ -116,7 +115,7 @@ MODULE dfpt_module
! !
current_k = iks current_k = iks
IF ( lsda ) current_spin = isk(iks) IF ( lsda ) current_spin = isk(iks)
CALL g2_kin(iks) CALL g2_kin(iks)
! !
! ... More stuff needed by the hamiltonian: nonlocal projectors ! ... More stuff needed by the hamiltonian: nonlocal projectors
! !
...@@ -124,6 +123,8 @@ MODULE dfpt_module ...@@ -124,6 +123,8 @@ MODULE dfpt_module
! !
nbndval = nbnd_occ(iks) nbndval = nbnd_occ(iks)
! !
CALL occband%init( nbndval, 'b', 'occband', .FALSE. )
!
! ... Number of G vectors for PW expansion of wfs at k ! ... Number of G vectors for PW expansion of wfs at k
! !
npw = ngk(iks) npw = ngk(iks)
...@@ -145,8 +146,8 @@ MODULE dfpt_module ...@@ -145,8 +146,8 @@ MODULE dfpt_module
! ... Find G0 and compute phase ! ... Find G0 and compute phase
! !
!CALL k_grid%find( k_grid%p_cart(:,ik) - q_grid%p_cart(:,iq), is, 'cart', ikqs, g0 ) !M !CALL k_grid%find( k_grid%p_cart(:,ik) - q_grid%p_cart(:,iq), is, 'cart', ikqs, g0 ) !M
CALL k_grid%find( k_grid%p_cart(:,ik) - q_grid%p_cart(:,iq), 'cart', ikq, g0 ) CALL k_grid%find( k_grid%p_cart(:,ik) - q_grid%p_cart(:,iq), 'cart', ikq, g0 )
ikqs = k_grid%ipis2ips(ikq,is) ikqs = k_grid%ipis2ips(ikq,is)
! !
CALL compute_phase( g0, 'cart', phase ) CALL compute_phase( g0, 'cart', phase )
! !
...@@ -163,24 +164,32 @@ MODULE dfpt_module ...@@ -163,24 +164,32 @@ MODULE dfpt_module
! !
! !
ALLOCATE(eprec(nbndval)) ALLOCATE(eprec(nbndval))
ALLOCATE(eprec_loc(occband%nloc))
ALLOCATE(et_loc(occband%nloc))
CALL set_eprec(nbndval,evc(1,1),eprec) CALL set_eprec(nbndval,evc(1,1),eprec)
! !
ALLOCATE(dvpsi(npwx*npol,nbndval)) DO lbnd = 1,occband%nloc
ALLOCATE(dpsi(npwx*npol,nbndval)) ibnd = occband%l2g(lbnd)
eprec_loc(lbnd) = eprec(ibnd)
et_loc(lbnd) = et(ibnd,ikqs)
ENDDO
!
ALLOCATE(dvpsi(npwx*npol,occband%nloc))
ALLOCATE(dpsi(npwx*npol,occband%nloc))
! !
DO ipert = 1, m DO ipert = 1, m
! !
ALLOCATE( aux_g(npwqx) ); aux_g = 0._DP ALLOCATE( aux_g(npwqx) ); aux_g = 0._DP
ALLOCATE( aux_r(dffts%nnr) ); aux_r = 0._DP ALLOCATE( aux_r(dffts%nnr) ); aux_r = 0._DP
! !
DO CONCURRENT (ig = 1:npwq) DO CONCURRENT (ig = 1:npwq)
aux_g(ig) = dvg(ig,ipert) aux_g(ig) = dvg(ig,ipert)
ENDDO ENDDO
! !
! ... inverse Fourier transform of the perturbation: (q+)G ---> R ! ... inverse Fourier transform of the perturbation: (q+)G ---> R
! !
IF (gamma_only) THEN IF (gamma_only) THEN
CALL single_invfft_gamma(dffts,npwq,npwqx,aux_g,aux_r,TRIM(fftdriver)) CALL single_invfft_gamma(dffts,npwq,npwqx,aux_g,aux_r,TRIM(fftdriver))
ELSE ELSE
CALL single_invfft_k(dffts,npwq,npwqx,aux_g,aux_r,'Wave',igq_q(1,iq)) CALL single_invfft_k(dffts,npwq,npwqx,aux_g,aux_r,'Wave',igq_q(1,iq))
ENDIF ENDIF
...@@ -193,31 +202,38 @@ MODULE dfpt_module ...@@ -193,31 +202,38 @@ MODULE dfpt_module
IF(gamma_only) THEN IF(gamma_only) THEN
! !
! double bands @ gamma ! double bands @ gamma
DO ibnd=1,nbndval-MOD(nbndval,2),2 DO lbnd = 1,occband%nloc-MOD(occband%nloc,2),2
!
ibnd = occband%l2g(lbnd)
ibnd2 = occband%l2g(lbnd+1)
! !
CALL double_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),evc(1,ibnd+1),psic,'Wave') CALL double_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),evc(1,ibnd2),psic,'Wave')
DO CONCURRENT (ir=1:dffts%nnr) DO CONCURRENT (ir=1:dffts%nnr)
psic(ir) = psic(ir) * REAL(aux_r(ir),KIND=DP) psic(ir) = psic(ir) * REAL(aux_r(ir),KIND=DP)
ENDDO ENDDO
CALL double_fwfft_gamma(dffts,npw,npwx,psic,dvpsi(1,ibnd),dvpsi(1,ibnd+1),'Wave') CALL double_fwfft_gamma(dffts,npw,npwx,psic,dvpsi(1,lbnd),dvpsi(1,lbnd+1),'Wave')
! !
ENDDO ENDDO
! !
! single band @ gamma ! single band @ gamma
IF( MOD(nbndval,2) == 1 ) THEN IF( MOD(occband%nloc,2) == 1 ) THEN
ibnd=nbndval !
lbnd = occband%nloc
ibnd = occband%l2g(lbnd)
! !
CALL single_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),psic,'Wave') CALL single_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),psic,'Wave')
DO CONCURRENT (ir=1:dffts%nnr) DO CONCURRENT (ir=1:dffts%nnr)
psic(ir) = CMPLX( REAL(psic(ir),KIND=DP) * REAL(aux_r(ir),KIND=DP), 0._DP, KIND=DP) psic(ir) = CMPLX( REAL(psic(ir),KIND=DP) * REAL(aux_r(ir),KIND=DP), 0._DP, KIND=DP)
ENDDO ENDDO
CALL single_fwfft_gamma(dffts,npw,npwx,psic,dvpsi(1,ibnd),'Wave') CALL single_fwfft_gamma(dffts,npw,npwx,psic,dvpsi(1,lbnd),'Wave')
! !
ENDIF ENDIF
! !
ELSE ELSE
! !
DO ibnd = 1, nbndval DO lbnd = 1,occband%nloc
!
ibnd = occband%l2g(lbnd)
! !
! ... inverse Fourier transform of wfs at [k-q]: (k-q+)G ---> R ! ... inverse Fourier transform of wfs at [k-q]: (k-q+)G ---> R
! !
...@@ -233,14 +249,16 @@ MODULE dfpt_module ...@@ -233,14 +249,16 @@ MODULE dfpt_module
! Fourier transform product of wf at [k-q], phase and ! Fourier transform product of wf at [k-q], phase and
! perturbation of wavevector q: R ---> (k+)G ! perturbation of wavevector q: R ---> (k+)G
! !
CALL single_fwfft_k(dffts,npw,npwx,psic,dvpsi(1,ibnd),'Wave',igk_k(1,iks)) CALL single_fwfft_k(dffts,npw,npwx,psic,dvpsi(1,lbnd),'Wave',igk_k(1,iks))
! !
! dv|psi> is in dvpsi ! dv|psi> is in dvpsi
! !
ENDDO ENDDO
! !
IF (noncolin) THEN IF (noncolin) THEN
DO ibnd = 1, nbndval DO lbnd = 1,occband%nloc
!
ibnd = occband%l2g(lbnd)
! !
CALL single_invfft_k(dffts,npwkq,npwx,evckmq(npwx+1,ibnd),psic,'Wave',igk_k(1,ikqs)) CALL single_invfft_k(dffts,npwkq,npwx,evckmq(npwx+1,ibnd),psic,'Wave',igk_k(1,ikqs))
! !
...@@ -248,7 +266,7 @@ MODULE dfpt_module ...@@ -248,7 +266,7 @@ MODULE dfpt_module
psic(ir) = psic(ir) * phase(ir) * aux_r(ir) psic(ir) = psic(ir) * phase(ir) * aux_r(ir)
ENDDO ENDDO
! !
CALL single_fwfft_k(dffts,npw,npwx,psic,dvpsi(npwx+1,ibnd),'Wave',igk_k(1,iks)) CALL single_fwfft_k(dffts,npw,npwx,psic,dvpsi(npwx+1,lbnd),'Wave',igk_k(1,iks))
! !
ENDDO ENDDO
ENDIF ENDIF
...@@ -260,17 +278,17 @@ MODULE dfpt_module ...@@ -260,17 +278,17 @@ MODULE dfpt_module
! !
! - P_c | dvpsi > ! - P_c | dvpsi >
! !
CALL apply_alpha_pc_to_m_wfcs( nbndval, nbndval, dvpsi, (-1._DP,0._DP) ) CALL apply_alpha_pc_to_m_wfcs( nbndval, occband%nloc, dvpsi, (-1._DP,0._DP) )
! !
CALL precondition_m_wfcts( nbndval, dvpsi, dpsi, eprec ) CALL precondition_m_wfcts( occband%nloc, dvpsi, dpsi, eprec_loc )
! !
IF( l_dost) THEN IF( l_dost) THEN
! !
! The Sternheimer operator is (H_k - E_(k-q) + alpha * P_v) ! The Sternheimer operator is (H_k - E_(k-q) + alpha * P_v)
! The Hamiltonian is evaluated at the k-point current_k in h_psi ! The Hamiltonian is evaluated at the k-point current_k in h_psi
! (see also PHonon/PH/cch_psi_all.f90, where H_(k+q) is evaluated) ! (see also PHonon/PH/cch_psi_all.f90, where H_(k+q) is evaluated)
! !
CALL linsolve_sternheimer_m_wfcts (nbndval, nbndval, dvpsi, dpsi, et(1,ikqs), eprec, tr2, ierr ) CALL linsolve_sternheimer_m_wfcts (nbndval, occband%nloc, dvpsi, dpsi, et_loc, eprec_loc, tr2, ierr )
! !
IF(ierr/=0) THEN IF(ierr/=0) THEN
WRITE(stdout, '(7X,"** WARNING : PERT ",i8," iks ",I8," not converged, ierr = ",i8)') ipert,iks,ierr WRITE(stdout, '(7X,"** WARNING : PERT ",i8," iks ",I8," not converged, ierr = ",i8)') ipert,iks,ierr
...@@ -285,9 +303,11 @@ MODULE dfpt_module ...@@ -285,9 +303,11 @@ MODULE dfpt_module
IF(gamma_only) THEN IF(gamma_only) THEN
! !
! double band @ gamma ! double band @ gamma
DO ibnd=1,nbndval DO lbnd = 1,occband%nloc
!
ibnd = occband%l2g(lbnd)
! !
CALL double_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),dpsi(1,ibnd),psic,'Wave') CALL double_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),dpsi(1,lbnd),psic,'Wave')
DO CONCURRENT (ir=1:dffts%nnr) DO CONCURRENT (ir=1:dffts%nnr)
aux_r(ir) = aux_r(ir) + CMPLX( REAL( psic(ir),KIND=DP) * DIMAG( psic(ir)) , 0.0_DP, KIND=DP) aux_r(ir) = aux_r(ir) + CMPLX( REAL( psic(ir),KIND=DP) * DIMAG( psic(ir)) , 0.0_DP, KIND=DP)
ENDDO ENDDO
...@@ -298,7 +318,9 @@ MODULE dfpt_module ...@@ -298,7 +318,9 @@ MODULE dfpt_module
! !
ALLOCATE( dpsic(dffts%nnr) ) ALLOCATE( dpsic(dffts%nnr) )
! !
DO ibnd = 1, nbndval DO lbnd = 1,occband%nloc
!
ibnd = occband%l2g(lbnd)
! !
! inverse Fourier transform of wavefunction at [k-q]: (k-q+)G ---> R ! inverse Fourier transform of wavefunction at [k-q]: (k-q+)G ---> R
! !
...@@ -306,20 +328,22 @@ MODULE dfpt_module ...@@ -306,20 +328,22 @@ MODULE dfpt_module
! !
! inverse Fourier transform of perturbed wavefunction: (k+)G ---> R ! inverse Fourier transform of perturbed wavefunction: (k+)G ---> R
! !
CALL single_invfft_k(dffts,npw,npwx,dpsi(1,ibnd),dpsic,'Wave',igk_k(1,iks)) CALL single_invfft_k(dffts,npw,npwx,dpsi(1,lbnd),dpsic,'Wave',igk_k(1,iks))
! !
DO CONCURRENT (ir = 1: dffts%nnr) DO CONCURRENT (ir = 1: dffts%nnr)
aux_r(ir) = aux_r(ir) + CONJG( psic(ir) * phase(ir) ) * dpsic(ir) aux_r(ir) = aux_r(ir) + CONJG( psic(ir) * phase(ir) ) * dpsic(ir)
ENDDO ENDDO
! !
ENDDO ENDDO
! !
IF (noncolin) THEN IF (noncolin) THEN
DO ibnd = 1, nbndval DO lbnd = 1,occband%nloc
!
ibnd = occband%l2g(lbnd)
! !
CALL single_invfft_k(dffts,npwkq,npwx,evckmq(npwx+1,ibnd),psic,'Wave',igk_k(1,ikqs)) CALL single_invfft_k(dffts,npwkq,npwx,evckmq(npwx+1,ibnd),psic,'Wave',igk_k(1,ikqs))
! !
CALL single_invfft_k(dffts,npw,npwx,dpsi(npwx+1,ibnd),dpsic,'Wave',igk_k(1,iks)) CALL single_invfft_k(dffts,npw,npwx,dpsi(npwx+1,lbnd),dpsic,'Wave',igk_k(1,iks))
! !
DO CONCURRENT (ir = 1: dffts%nnr) DO CONCURRENT (ir =