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for my peace of mind I renamed 

fft_orbital_gamma  -> invfft_orbital_gamma (since it uses invfft!)
bfft_orbital_gamma -> fwfft_orbital_gamma  (since it uses fwfft!)  
fft_orbital_k      -> invfft_orbital_k     (since it uses invfft!)  
bfft_orbital_k     -> fwfft_orbital_k      (since it uses fwfft!)  

I replaced all the istances I could find in the trunk.
Apologies if I missed any.

Stefano dG



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11489 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2015-04-24 14:21:35 +00:00
parent c5aaee82ac
commit 6f774d6f94
24 changed files with 121 additions and 121 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
PHonon/PH/ch_psi_all.f90
View File

@ -202,8 +202,8 @@ CONTAINS
SUBROUTINE ch_psi_all_gamma()
USE becmod, ONLY : becp, calbec
USE realus, ONLY : real_space, real_space_debug, fft_orbital_gamma, &
bfft_orbital_gamma, calbec_rs_gamma, s_psir_gamma
USE realus, ONLY : real_space, real_space_debug, invfft_orbital_gamma, &
fwfft_orbital_gamma, calbec_rs_gamma, s_psir_gamma
use gvect, only : gstart
IMPLICIT NONE
@ -234,10 +234,10 @@ CONTAINS
!
IF (real_space_debug >6 ) THEN
DO ibnd=1,m,2
CALL fft_orbital_gamma(hpsi,ibnd,m)
CALL invfft_orbital_gamma(hpsi,ibnd,m)
CALL calbec_rs_gamma(ibnd,m,becp%r)
CALL s_psir_gamma(ibnd,m)
CALL bfft_orbital_gamma(spsi,ibnd,m)
CALL fwfft_orbital_gamma(spsi,ibnd,m)
ENDDO
ELSE
CALL calbec (n, vkb, hpsi, becp, m)

12
PHonon/PH/h_psiq.f90
View File

@ -186,8 +186,8 @@ SUBROUTINE h_psiq_gamma()
USE becmod, ONLY : becp, calbec
USE gvect, ONLY : gstart
USE realus, ONLY : real_space, fft_orbital_gamma, &
bfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, &
fwfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, &
v_loc_psir, s_psir_gamma, real_space_debug
USE uspp, ONLY : nkb
@ -213,7 +213,7 @@ SUBROUTINE h_psiq_gamma()
IF (nkb > 0 .and. real_space_debug>2) THEN
DO ibnd=1,m,2
CALL fft_orbital_gamma(psi,ibnd,m,.true.)
CALL invfft_orbital_gamma(psi,ibnd,m,.true.)
!transform the psi real space, saved in temporary memory
CALL calbec_rs_gamma(ibnd,m,becp%r)
@ -222,10 +222,10 @@ SUBROUTINE h_psiq_gamma()
CALL s_psir_gamma(ibnd,m)
!psi -> spsi
CALL bfft_orbital_gamma(spsi,ibnd,m)
CALL fwfft_orbital_gamma(spsi,ibnd,m)
!return back to real space
CALL fft_orbital_gamma(hpsi,ibnd,m)
CALL invfft_orbital_gamma(hpsi,ibnd,m)
! spsi above is now replaced by hpsi
CALL v_loc_psir(ibnd,m)
@ -234,7 +234,7 @@ SUBROUTINE h_psiq_gamma()
CALL add_vuspsir_gamma(ibnd,m)
! hpsi -> hpsi + vusp
CALL bfft_orbital_gamma(hpsi,ibnd,m,.true.)
CALL fwfft_orbital_gamma(hpsi,ibnd,m,.true.)
!transform back hpsi, clear psi in temporary memory
ENDDO

6
PW/src/h_1psi.f90
View File

@ -17,7 +17,7 @@ SUBROUTINE h_1psi( lda, n, psi, hpsi, spsi )
USE kinds, ONLY: DP
USE bp, ONLY: lelfield
USE noncollin_module, ONLY: noncolin, npol
USE realus, ONLY : real_space, fft_orbital_gamma, bfft_orbital_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, fwfft_orbital_gamma, &
calbec_rs_gamma, s_psir_gamma, initialisation_level
!
@ -33,9 +33,9 @@ SUBROUTINE h_1psi( lda, n, psi, hpsi, spsi )
! makes it easier to debug probable errors, please do not "beautify"
if (real_space) then
CALL h_psi( lda, n, 1, psi, hpsi )
call fft_orbital_gamma(psi,1,1) !transform the orbital to real space
call invfft_orbital_gamma(psi,1,1) !transform the orbital to real space
call s_psir_gamma(1,1)
call bfft_orbital_gamma(spsi,1,1)
call fwfft_orbital_gamma(spsi,1,1)
else
CALL h_psi( lda, n, 1, psi, hpsi )
CALL s_psi( lda, n, 1, psi, spsi )

10
PW/src/h_psi.f90
View File

@ -33,8 +33,8 @@ SUBROUTINE h_psi( lda, n, m, psi, hpsi )
USE funct, ONLY : dft_is_meta
USE control_flags, ONLY : gamma_only
USE noncollin_module, ONLY: npol, noncolin
USE realus, ONLY : real_space, fft_orbital_gamma, initialisation_level, &
bfft_orbital_gamma, calbec_rs_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, initialisation_level, &
fwfft_orbital_gamma, calbec_rs_gamma, &
add_vuspsir_gamma, v_loc_psir
USE fft_base, ONLY : dffts
USE exx, ONLY : vexx
@ -94,17 +94,17 @@ SUBROUTINE h_psi( lda, n, m, psi, hpsi )
ENDIF
DO ibnd = 1, m, incr
! ... transform psi to real space, saved in temporary memory
CALL fft_orbital_gamma(psi,ibnd,m,.true.)
CALL invfft_orbital_gamma(psi,ibnd,m,.true.)
! ... becp%r = < beta|psi> on psi in real space
CALL calbec_rs_gamma(ibnd,m,becp%r)
! ... psi is now replaced by hpsi ??? WHAT FOR ???
CALL fft_orbital_gamma(hpsi,ibnd,m)
CALL invfft_orbital_gamma(hpsi,ibnd,m)
! ... hpsi -> hpsi + psi*vrs (psi read from temporary memory)
CALL v_loc_psir(ibnd,m)
! ... hpsi -> hpsi + vusp
CALL add_vuspsir_gamma(ibnd,m)
! ... transform back hpsi, clear psi in temporary memory
CALL bfft_orbital_gamma(hpsi,ibnd,m,.true.)
CALL fwfft_orbital_gamma(hpsi,ibnd,m,.true.)
END DO
!
ELSE

4
PW/src/print_clock_pw.f90
View File

@ -95,8 +95,8 @@ SUBROUTINE print_clock_pw()
CALL print_clock ( 'calbec_rs' )
CALL print_clock ( 's_psir' )
CALL print_clock ( 'add_vuspsir' )
CALL print_clock ( 'fft_orbital' )
CALL print_clock ( 'bfft_orbital' )
CALL print_clock ( 'invfft_orbital' )
CALL print_clock ( 'fwfft_orbital' )
CALL print_clock ( 'v_loc_psir' )
ELSE
CALL print_clock( 'h_psi' )

32
PW/src/realus.f90
View File

@ -1632,7 +1632,7 @@ MODULE realus
END SUBROUTINE add_vuspsir_k
!--------------------------------------------------------------------------
SUBROUTINE fft_orbital_gamma (orbital, ibnd, nbnd, conserved)
SUBROUTINE invfft_orbital_gamma (orbital, ibnd, nbnd, conserved)
!--------------------------------------------------------------------------
!
! OBM 241008
@ -1667,7 +1667,7 @@ MODULE realus
!The new task group version based on vloc_psi
!print *, "->Real space"
CALL start_clock( 'fft_orbital' )
CALL start_clock( 'invfft_orbital' )
!
! The following is dirty trick to prevent usage of task groups if
! the number of bands is smaller than the number of task groups
@ -1742,13 +1742,13 @@ MODULE realus
dffts%have_task_groups = use_tg
CALL stop_clock( 'fft_orbital' )
CALL stop_clock( 'invfft_orbital' )
END SUBROUTINE fft_orbital_gamma
END SUBROUTINE invfft_orbital_gamma
!
!
!--------------------------------------------------------------------------
SUBROUTINE bfft_orbital_gamma (orbital, ibnd, nbnd,conserved)
SUBROUTINE fwfft_orbital_gamma (orbital, ibnd, nbnd,conserved)
!--------------------------------------------------------------------------
!
! OBM 241008
@ -1785,7 +1785,7 @@ MODULE realus
!Task groups
INTEGER :: v_siz
!print *, "->fourier space"
CALL start_clock( 'bfft_orbital' )
CALL start_clock( 'fwfft_orbital' )
!New task_groups versions
use_tg = dffts%have_task_groups
dffts%have_task_groups = ( dffts%have_task_groups ) .and. ( nbnd >= dffts%nogrp )
@ -1849,12 +1849,12 @@ MODULE realus
ENDIF
dffts%have_task_groups = use_tg
!
CALL stop_clock( 'bfft_orbital' )
CALL stop_clock( 'fwfft_orbital' )
END SUBROUTINE bfft_orbital_gamma
END SUBROUTINE fwfft_orbital_gamma
!
!--------------------------------------------------------------------------
SUBROUTINE fft_orbital_k (orbital, ibnd, nbnd, ik, conserved)
SUBROUTINE invfft_orbital_k (orbital, ibnd, nbnd, ik, conserved)
!--------------------------------------------------------------------------
!
! OBM 110908
@ -1885,7 +1885,7 @@ MODULE realus
INTEGER :: ioff, idx
LOGICAL :: use_tg
CALL start_clock( 'fft_orbital' )
CALL start_clock( 'invfft_orbital' )
use_tg = dffts%have_task_groups
dffts%have_task_groups = ( dffts%have_task_groups ) .and. ( nbnd >= dffts%nogrp )
@ -1931,10 +1931,10 @@ MODULE realus
!
ENDIF
dffts%have_task_groups = use_tg
CALL stop_clock( 'fft_orbital' )
END SUBROUTINE fft_orbital_k
CALL stop_clock( 'invfft_orbital' )
END SUBROUTINE invfft_orbital_k
!--------------------------------------------------------------------------
SUBROUTINE bfft_orbital_k (orbital, ibnd, nbnd, ik, conserved)
SUBROUTINE fwfft_orbital_k (orbital, ibnd, nbnd, ik, conserved)
!--------------------------------------------------------------------------
!
! OBM 110908
@ -1964,7 +1964,7 @@ MODULE realus
INTEGER :: ioff, idx
LOGICAL :: use_tg
CALL start_clock( 'bfft_orbital' )
CALL start_clock( 'fwfft_orbital' )
use_tg = dffts%have_task_groups
dffts%have_task_groups = ( dffts%have_task_groups ) .and. ( nbnd >= dffts%nogrp )
@ -2002,9 +2002,9 @@ MODULE realus
ENDIF
ENDIF
dffts%have_task_groups = use_tg
CALL stop_clock( 'bfft_orbital' )
CALL stop_clock( 'fwfft_orbital' )
END SUBROUTINE bfft_orbital_k
END SUBROUTINE fwfft_orbital_k
!--------------------------------------------------------------------------
SUBROUTINE v_loc_psir (ibnd, nbnd)

6
PW/src/s_1psi.f90
View File

@ -17,7 +17,7 @@ SUBROUTINE s_1psi( npwx, n, psi, spsi )
USE becmod, ONLY : bec_type, becp, calbec
USE control_flags, ONLY : gamma_only
USE noncollin_module, ONLY : noncolin, npol
USE realus, ONLY : real_space, fft_orbital_gamma, bfft_orbital_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, fwfft_orbital_gamma, &
calbec_rs_gamma, s_psir_gamma, initialisation_level
USE wvfct, ONLY: nbnd
!
@ -32,12 +32,12 @@ SUBROUTINE s_1psi( npwx, n, psi, spsi )
IF ( gamma_only .and. real_space) then
do ibnd=1,nbnd,2
! transform the orbital to real space
call fft_orbital_gamma(psi,ibnd,nbnd)
call invfft_orbital_gamma(psi,ibnd,nbnd)
! global becp%r is updated
call calbec_rs_gamma(ibnd,nbnd,becp%r)
enddo
call s_psir_gamma(1,1)
call bfft_orbital_gamma(spsi,1,1)
call fwfft_orbital_gamma(spsi,1,1)
!
ELSE
!

8
PW/src/s_psi.f90
View File

@ -34,8 +34,8 @@ SUBROUTINE s_psi( lda, n, m, psi, spsi )
USE ions_base, ONLY : nat, nsp, ityp
USE control_flags, ONLY: gamma_only
USE noncollin_module, ONLY: npol, noncolin
USE realus, ONLY : real_space, fft_orbital_gamma, initialisation_level,&
bfft_orbital_gamma, calbec_rs_gamma, s_psir_gamma
USE realus, ONLY : real_space, invfft_orbital_gamma, initialisation_level,&
fwfft_orbital_gamma, calbec_rs_gamma, s_psir_gamma
!
IMPLICIT NONE
!
@ -61,9 +61,9 @@ SUBROUTINE s_psi( lda, n, m, psi, spsi )
!
DO ibnd = 1, m, 2
! transform the orbital to real space
CALL fft_orbital_gamma(psi,ibnd,m)
CALL invfft_orbital_gamma(psi,ibnd,m)
CALL s_psir_gamma(ibnd,m)
CALL bfft_orbital_gamma(spsi,ibnd,m)
CALL fwfft_orbital_gamma(spsi,ibnd,m)
END DO
!
ELSE

6
PW/src/sum_band.f90
View File

@ -906,8 +906,8 @@ SUBROUTINE sum_bec ( ik, current_spin )
USE wvfct, ONLY : nbnd, npw, igk, wg
USE noncollin_module, ONLY : noncolin, npol
USE wavefunctions_module, ONLY : evc
USE realus, ONLY : real_space, fft_orbital_gamma, initialisation_level,&
bfft_orbital_gamma, calbec_rs_gamma, s_psir_gamma
USE realus, ONLY : real_space, invfft_orbital_gamma, initialisation_level,&
fwfft_orbital_gamma, calbec_rs_gamma, s_psir_gamma
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: ik, current_spin
@ -924,7 +924,7 @@ SUBROUTINE sum_bec ( ik, current_spin )
CALL calbec( npw, vkb, evc, becp )
ELSE
do ibnd = 1, nbnd, 2
call fft_orbital_gamma(evc,ibnd,nbnd)
call invfft_orbital_gamma(evc,ibnd,nbnd)
call calbec_rs_gamma(ibnd,nbnd,becp%r)
enddo
ENDIF

10
TDDFPT/src/lr_apply_liouvillian.f90
View File

@ -43,9 +43,9 @@ SUBROUTINE lr_apply_liouvillian( evc1, evc1_new, sevc1_new, interaction )
USE wavefunctions_module, ONLY : psic
USE wvfct, ONLY : nbnd, npwx, igk, g2kin, et
USE control_flags, ONLY : gamma_only
USE realus, ONLY : real_space, fft_orbital_gamma,&
USE realus, ONLY : real_space, invfft_orbital_gamma,&
& initialisation_level,&
& bfft_orbital_gamma,&
& fwfft_orbital_gamma,&
& calbec_rs_gamma, newq_r, &
& add_vuspsir_gamma, v_loc_psir, &
& s_psir_gamma, real_space_debug, &
@ -513,7 +513,7 @@ CONTAINS
!
! Back to reciprocal space
!
CALL bfft_orbital_gamma (evc1_new(:,:,1), ibnd, nbnd,.false.)
CALL fwfft_orbital_gamma (evc1_new(:,:,1), ibnd, nbnd,.false.)
!
ENDDO
!
@ -554,9 +554,9 @@ CONTAINS
!
IF (real_space_debug > 9 ) THEN
DO ibnd = 1,nbnd,2
CALL fft_orbital_gamma(evc1(:,:,1),ibnd,nbnd)
CALL invfft_orbital_gamma(evc1(:,:,1),ibnd,nbnd)
CALL s_psir_gamma(ibnd,nbnd)
CALL bfft_orbital_gamma(spsi1,ibnd,nbnd)
CALL fwfft_orbital_gamma(spsi1,ibnd,nbnd)
ENDDO
ELSE
CALL s_psi(npwx,npw_k(1),nbnd,evc1(1,1,1),spsi1)

12
TDDFPT/src/lr_calc_dens.f90
View File

@ -321,9 +321,9 @@ CONTAINS
USE becmod, ONLY : bec_type, becp, calbec
USE lr_variables, ONLY : becp_1, tg_revc0
USE io_global, ONLY : stdout
USE realus, ONLY : real_space, fft_orbital_gamma,&
USE realus, ONLY : real_space, invfft_orbital_gamma,&
& initialisation_level,&
& bfft_orbital_gamma,&
& fwfft_orbital_gamma,&
& calbec_rs_gamma,&
& add_vuspsir_gamma, v_loc_psir,&
& real_space_debug
@ -363,7 +363,7 @@ CONTAINS
!
! FFT: evc1 -> psic
!
CALL fft_orbital_gamma(evc1(:,:,1),ibnd,nbnd)
CALL invfft_orbital_gamma(evc1(:,:,1),ibnd,nbnd)
!
IF (dffts%have_task_groups) THEN
!
@ -582,7 +582,7 @@ CONTAINS
!
USE becmod, ONLY : bec_type, becp, calbec
USE lr_variables, ONLY : becp1_c
USE realus, ONLY : fft_orbital_k
USE realus, ONLY : invfft_orbital_k
!
IMPLICIT NONE
!
@ -599,8 +599,8 @@ CONTAINS
!
CALL invfft ('Wave', psic, dffts)
!
! I. Timrov: Try to use fft_orbital_k
! CALL fft_orbital_k(evc1(:,:,ik), ibnd, nbnd, ik)
! I. Timrov: Try to use invfft_orbital_k
! CALL invfft_orbital_k(evc1(:,:,ik), ibnd, nbnd, ik)
!
w1 = wg(ibnd,ik)/omega
!

6
TDDFPT/src/lr_charg_resp.f90
View File

@ -507,7 +507,7 @@ CONTAINS
USE uspp_param, ONLY : upf, nh
USE becmod, ONLY : becp,calbec
USE ions_base, ONLY : ityp,nat,ntyp=>nsp
USE realus, ONLY : npw_k,real_space_debug,fft_orbital_gamma,calbec_rs_gamma
USE realus, ONLY : npw_k,real_space_debug,invfft_orbital_gamma,calbec_rs_gamma
USE gvect, ONLY : gstart
USE klist, ONLY : nks
USE lr_variables, ONLY : lr_verbosity, itermax, LR_iteration, LR_polarization, &
@ -543,7 +543,7 @@ CONTAINS
!BECP initialisation for evc1
IF (real_space_debug >6) THEN
DO ibnd=1,nbnd,2
CALL fft_orbital_gamma(evc1(:,:,1),ibnd,nbnd)
CALL invfft_orbital_gamma(evc1(:,:,1),ibnd,nbnd)
CALL calbec_rs_gamma(ibnd,nbnd,becp%r)
ENDDO
ELSE
@ -653,7 +653,7 @@ CONTAINS
USE uspp_param, ONLY : upf, nh
USE becmod, ONLY : becp,calbec
USE ions_base, ONLY : ityp,nat,ntyp=>nsp
USE realus, ONLY : npw_k,real_space_debug,fft_orbital_gamma,calbec_rs_gamma
USE realus, ONLY : npw_k,real_space_debug,invfft_orbital_gamma,calbec_rs_gamma
USE gvect, ONLY : gstart
USE klist, ONLY : nks
USE lr_variables, ONLY : lr_verbosity, itermax, LR_iteration, LR_polarization, &

6
TDDFPT/src/lr_dav_debug.f90
View File

@ -191,7 +191,7 @@ contains
use lr_dav_variables
USE cell_base, ONLY : omega
USE wavefunctions_module, ONLY : psic
USE realus, ONLY : fft_orbital_gamma, bfft_orbital_gamma
USE realus, ONLY : invfft_orbital_gamma, fwfft_orbital_gamma
USE gvect, ONLY : gstart
implicit none
@ -209,7 +209,7 @@ contains
banda(:)=dble(revc0(:,i,1))
bandb(:)=aimag(revc0(:,i,1))
wfck(:,1)=evc0(:,i,1)
call fft_orbital_gamma(wfck(:,:),1,1) ! FFT: v -> psic
call invfft_orbital_gamma(wfck(:,:),1,1) ! FFT: v -> psic
norm=DDOT(dffts%nnr,psic(:),2,banda,1)/tot_nnr
#ifdef __MPI
call mp_barrier( world_comm )
@ -218,7 +218,7 @@ contains
print *, norm
wfck(:,1)=evc0(:,i+1,1)
call fft_orbital_gamma(wfck(:,:),1,1) ! FFT: v -> psic
call invfft_orbital_gamma(wfck(:,:),1,1) ! FFT: v -> psic
norm=DDOT(dffts%nnr,psic(:),2,bandb,1)/tot_nnr
#ifdef __MPI
call mp_barrier( world_comm )

10
TDDFPT/src/lr_dav_routines.f90
View File

@ -1359,7 +1359,7 @@ contains
use fft_base, only : dffts,dfftp
use uspp, only : okvan
use io_global, only : stdout
use realus, only : fft_orbital_gamma, bfft_orbital_gamma
use realus, only : invfft_orbital_gamma, fwfft_orbital_gamma
use wavefunctions_module, only : psic
use cell_base, only : omega
use mp, only : mp_barrier
@ -1389,11 +1389,11 @@ contains
wfck(:,1) = evc0(:,v1,1)
call fft_orbital_gamma(wfck(:,:),1,1) ! FFT: v1 -> psic
call invfft_orbital_gamma(wfck(:,:),1,1) ! FFT: v1 -> psic
dvrss(:) = psic(:) ! v1 -> dvrss
wfck(:,1) = evc0_virt(:,c1-nbnd,1)
call fft_orbital_gamma(wfck(:,:),1,1) ! FFT: c1 -> psic
call invfft_orbital_gamma(wfck(:,:),1,1) ! FFT: c1 -> psic
do ir = 1, dffts%nnr
dvrss(ir) = w1 * dvrss(ir) * psic(ir) ! drho = 2*v1*c1 -> dvrss
enddo
@ -1401,12 +1401,12 @@ contains
call dv_of_drho(0,dvrss,.false.) ! calc the potential change
wfck(:,1) = evc0(:,v2,1)
call fft_orbital_gamma(wfck(:,:),1,1) ! FFT: v2 -> psic
call invfft_orbital_gamma(wfck(:,:),1,1) ! FFT: v2 -> psic
do ir = 1, dffts%nnr
psic(ir) = psic(ir) * dvrss(ir) ! dv*v2 -> psic
enddo
call bfft_orbital_gamma(wfck(:,:),1,1) ! BFFT: dv*v2 -> wfck
call fwfft_orbital_gamma(wfck(:,:),1,1) ! BFFT: dv*v2 -> wfck
calc_inter = wfc_dot(wfck(:,1),evc0_virt(:,c2-nbnd,1))

28
TDDFPT/src/lr_exx_kernel.f90
View File

@ -35,8 +35,8 @@ MODULE lr_exx_kernel
USE gvect, ONLY : g, ngm
USE klist, ONLY : xk, wk, nks
USE lr_variables, ONLY : gamma_only, lr_verbosity
USE realus, ONLY : fft_orbital_gamma, bfft_orbital_gamma,&
& fft_orbital_k, bfft_orbital_k, igk_k, npw_k
USE realus, ONLY : invfft_orbital_gamma, fwfft_orbital_gamma,&
& invfft_orbital_k, fwfft_orbital_k, igk_k, npw_k
USE wavefunctions_module, ONLY : psic
USE cell_base, ONLY : omega
USE exx, ONLY : exxalfa, g2_convolution,&
@ -250,7 +250,7 @@ SUBROUTINE lr_exx_revc0_init(orbital, kpoint)
!
DO ibnd=1,nbnd,2
!
CALL fft_orbital_custom_gamma(orbital(:,:,1), ibnd, nbnd,&
CALL invfft_orbital_custom_gamma(orbital(:,:,1), ibnd, nbnd,&
& exx_fft_g2r)
red_revc0(1:nnr_,ibnd,1)=psic(1:nnr_)
!
@ -263,7 +263,7 @@ SUBROUTINE lr_exx_revc0_init(orbital, kpoint)
!
DO ibnd=1,nbnd
!
CALL fft_orbital_k ( orbital(:,:,kpoint), ibnd, nbnd, kpoint)
CALL invfft_orbital_k ( orbital(:,:,kpoint), ibnd, nbnd, kpoint)
!
DO ikq=1,nkqs
!
@ -402,7 +402,7 @@ SUBROUTINE lr_exx_kernel_noint ( evc, int_vect )
!
DO ibnd=ibnd_start_gamma,ibnd_end_gamma,2
!
CALL fft_orbital_custom_gamma(evc(:,:,1), ibnd, nbnd,&
CALL invfft_orbital_custom_gamma(evc(:,:,1), ibnd, nbnd,&
& exx_fft_g2r)
!
w1=wg(ibnd,1)/omega
@ -433,7 +433,7 @@ SUBROUTINE lr_exx_kernel_noint ( evc, int_vect )
IF (ibnd==nbnd) psic(1:nrxxs)=CMPLX(revc_int(1:nrxxs,ibnd)&
&,0.d0,dp)
!
CALL bfft_orbital_custom_gamma (int_vect(:,:,1), ibnd, nbnd,&
CALL fwfft_orbital_custom_gamma (int_vect(:,:,1), ibnd, nbnd,&
& exx_fft_g2r)
!
ENDDO
@ -460,7 +460,7 @@ SUBROUTINE lr_exx_kernel_noint ( evc, int_vect )
DO ibnd=1,nbnd,1
!
!
CALL fft_orbital_k (evc(:,:,ikk), ibnd, nbnd, ikk)
CALL invfft_orbital_k (evc(:,:,ikk), ibnd, nbnd, ikk)
!
#ifdef __MPI
psic_all=(0.d0,0.d0)
@ -538,7 +538,7 @@ SUBROUTINE lr_exx_kernel_noint ( evc, int_vect )
!
psic(:)=revc_int_c(:,ibnd,ik)
!
CALL bfft_orbital_k (int_vect(:,:,ik), ibnd, nbnd, ik)
CALL fwfft_orbital_k (int_vect(:,:,ik), ibnd, nbnd, ik)
!
ENDDO
!
@ -631,7 +631,7 @@ SUBROUTINE lr_exx_kernel_int ( orbital, ibnd, nbnd, ikk )
!
IF( gamma_only ) THEN
!
CALL fft_orbital_custom_gamma( orbital, ibnd, nbnd, exx_fft_g2r )
CALL invfft_orbital_custom_gamma( orbital, ibnd, nbnd, exx_fft_g2r )
!
w1=wg(ibnd,1)/omega
!
@ -661,7 +661,7 @@ SUBROUTINE lr_exx_kernel_int ( orbital, ibnd, nbnd, ikk )
!
ELSE
!
CALL fft_orbital_k (orbital(:,:), ibnd, nbnd, ikk)
CALL invfft_orbital_k (orbital(:,:), ibnd, nbnd, ikk)
!
#ifdef __MPI
CALL cgather_smooth(psic, psic_all)
@ -1052,7 +1052,7 @@ END FUNCTION k2d_term_k
!! moved somewhere else but for now they live here.
!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE fft_orbital_custom_gamma(orbital, ibnd, nbnd, g2r)
SUBROUTINE invfft_orbital_custom_gamma(orbital, ibnd, nbnd, g2r)
USE kinds, ONLY : DP
USE fft_custom, ONLY : fft_cus
@ -1083,9 +1083,9 @@ SUBROUTINE fft_orbital_custom_gamma(orbital, ibnd, nbnd, g2r)
!
RETURN
!
END SUBROUTINE fft_orbital_custom_gamma
END SUBROUTINE invfft_orbital_custom_gamma
SUBROUTINE bfft_orbital_custom_gamma(orbital, ibnd, nbnd, g2r)
SUBROUTINE fwfft_orbital_custom_gamma(orbital, ibnd, nbnd, g2r)
USE kinds, ONLY : DP
USE fft_custom, ONLY : fft_cus
@ -1121,6 +1121,6 @@ SUBROUTINE bfft_orbital_custom_gamma(orbital, ibnd, nbnd, g2r)
!
RETURN
!
END SUBROUTINE bfft_orbital_custom_gamma
END SUBROUTINE fwfft_orbital_custom_gamma
END MODULE lr_exx_kernel

4
TDDFPT/src/lr_lanczos.f90
View File

@ -52,8 +52,8 @@ SUBROUTINE one_lanczos_step()
USE wvfct, ONLY : nbnd, npwx, npw
USE control_flags, ONLY : gamma_only, tqr
USE becmod, ONLY : bec_type, becp, calbec
USE realus, ONLY : real_space, fft_orbital_gamma, initialisation_level, &
bfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, initialisation_level, &
fwfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, &
v_loc_psir, s_psir_gamma, igk_k, npw_k, real_space_debug
USE charg_resp, ONLY : w_T_beta_store, w_T, lr_calc_F
USE lr_us, ONLY : lr_apply_s

8
TDDFPT/src/lr_normalise.f90
View File

@ -72,8 +72,8 @@ CONTAINS
! Optical case: gamma_only case
!
USE becmod, ONLY : bec_type, becp,calbec
USE realus, ONLY : real_space, fft_orbital_gamma, initialisation_level, &
& bfft_orbital_gamma, calbec_rs_gamma,add_vuspsir_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, initialisation_level, &
& fwfft_orbital_gamma, calbec_rs_gamma,add_vuspsir_gamma, &
& v_loc_psir, s_psir_gamma, real_space_debug
IMPLICIT NONE
@ -89,10 +89,10 @@ CONTAINS
! real space & nkb > 0
!
DO ibnd=1,nbnd,2
CALL fft_orbital_gamma(evc1(:,:,1),ibnd,nbnd)
CALL invfft_orbital_gamma(evc1(:,:,1),ibnd,nbnd)
CALL calbec_rs_gamma(ibnd,nbnd,becp%r)
CALL s_psir_gamma(ibnd,nbnd)
CALL bfft_orbital_gamma(spsi(:,:,1),ibnd,nbnd)
CALL fwfft_orbital_gamma(spsi(:,:,1),ibnd,nbnd)
ENDDO
!
ELSE

20
TDDFPT/src/lr_read_wf.f90
View File

@ -34,9 +34,9 @@ SUBROUTINE lr_read_wf()
USE fft_interfaces, ONLY : invfft
USE uspp, ONLY : vkb, nkb, okvan
USE becmod, ONLY : bec_type, becp, calbec
USE realus, ONLY : real_space, fft_orbital_gamma,&
USE realus, ONLY : real_space, invfft_orbital_gamma,&
& initialisation_level,&
& bfft_orbital_gamma, calbec_rs_gamma,&
& fwfft_orbital_gamma, calbec_rs_gamma,&
& add_vuspsir_gamma, v_loc_psir,&
& s_psir_gamma, real_space_debug, &
& igk_k,npw_k
@ -181,12 +181,12 @@ SUBROUTINE normal_read()
!
DO ibnd = 1, nbnd, 2
!
CALL fft_orbital_gamma(evc0(:,:,1),ibnd,nbnd)
CALL invfft_orbital_gamma(evc0(:,:,1),ibnd,nbnd)
CALL calbec_rs_gamma(ibnd,nbnd,becp_1)
becp%r(:,ibnd) = becp_1(:,ibnd)
IF (ibnd + 1 <= nbnd) becp%r(:,ibnd+1) = becp_1(:,ibnd+1)
CALL s_psir_gamma(ibnd,nbnd)
CALL bfft_orbital_gamma(sevc0(:,:,1),ibnd,nbnd)
CALL fwfft_orbital_gamma(sevc0(:,:,1),ibnd,nbnd)
!
ENDDO
!
@ -238,7 +238,7 @@ SUBROUTINE normal_read()
!
DO ibnd = 1, nbnd, incr
!
CALL fft_orbital_gamma ( evc0(:,:,1), ibnd, nbnd)
CALL invfft_orbital_gamma ( evc0(:,:,1), ibnd, nbnd)
!
IF (dffts%have_task_groups) THEN
!
@ -258,7 +258,7 @@ SUBROUTINE normal_read()
!
ELSE
!
! The FFT is done in the same way as in fft_orbital_k
! The FFT is done in the same way as in invfft_orbital_k
! (where also the task groups is implemented but must be checked).
!
DO ik = 1, nks
@ -396,12 +396,12 @@ SUBROUTINE virt_read()
IF (real_space_debug>0) THEN
!
DO ibnd=1,nbnd,2
CALL fft_orbital_gamma(evc_all(:,:,1),ibnd,nbnd)
CALL invfft_orbital_gamma(evc_all(:,:,1),ibnd,nbnd)
CALL calbec_rs_gamma(ibnd,nbnd,becp1_all)
becp%r(:,ibnd) = becp1_all(:,ibnd)
IF (ibnd + 1 <= nbnd) becp%r(:,ibnd+1) = becp1_all(:,ibnd+1)
CALL s_psir_gamma(ibnd,nbnd)
CALL bfft_orbital_gamma(sevc_all(:,:,1),ibnd,nbnd)
CALL fwfft_orbital_gamma(sevc_all(:,:,1),ibnd,nbnd)
ENDDO
!
ELSE
@ -445,7 +445,7 @@ SUBROUTINE virt_read()
!
IF ( gamma_only ) THEN
!
! The FFT is done in the same way as in fft_orbital_gamma
! The FFT is done in the same way as in invfft_orbital_gamma
!
DO ibnd=1,nbnd,2
IF (ibnd<nbnd) THEN
@ -473,7 +473,7 @@ SUBROUTINE virt_read()
!
ELSE
!
! The FFT is done in the same way as in fft_orbital_k
! The FFT is done in the same way as in invfft_orbital_k
!
DO ik=1,nks
DO ibnd=1,nbnd

16
TDDFPT/src/lr_restart.f90
View File

@ -32,8 +32,8 @@ SUBROUTINE lr_restart(iter_restart,rflag)
USE io_global, ONLY : ionode
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE realus, ONLY : real_space, fft_orbital_gamma, initialisation_level, &
bfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, initialisation_level, &
fwfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, &
v_loc_psir, s_psir_gamma,igk_k,npw_k, &
real_space_debug
USE fft_base, ONLY : dfftp
@ -236,8 +236,8 @@ SUBROUTINE lr_recalc_sevc1_new_optical()
! Optical case:
! This subroutine recalculates sevc1_new(:,:,ik,1) and sevc1_new(:,:,ik,2)
!
USE realus, ONLY : real_space, fft_orbital_gamma, initialisation_level, &
bfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, initialisation_level, &
fwfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, &
v_loc_psir, s_psir_gamma, real_space_debug
!
if (gamma_only) then
@ -250,10 +250,10 @@ SUBROUTINE lr_recalc_sevc1_new_optical()
!
do ibnd=1,nbnd,2
!
call fft_orbital_gamma(evc1_new(:,:,1,1),ibnd,nbnd)
call invfft_orbital_gamma(evc1_new(:,:,1,1),ibnd,nbnd)
call calbec_rs_gamma(ibnd,nbnd,becp%r)
call s_psir_gamma(ibnd,nbnd)
call bfft_orbital_gamma(sevc1_new(:,:,1,1),ibnd,nbnd)
call fwfft_orbital_gamma(sevc1_new(:,:,1,1),ibnd,nbnd)
!
enddo
!
@ -278,10 +278,10 @@ SUBROUTINE lr_recalc_sevc1_new_optical()
!
do ibnd=1,nbnd,2
!
call fft_orbital_gamma(evc1_new(:,:,1,2),ibnd,nbnd)
call invfft_orbital_gamma(evc1_new(:,:,1,2),ibnd,nbnd)
call calbec_rs_gamma(ibnd,nbnd,becp%r)
call s_psir_gamma(ibnd,nbnd)
call bfft_orbital_gamma(sevc1_new(:,:,1,2),ibnd,nbnd)
call fwfft_orbital_gamma(sevc1_new(:,:,1,2),ibnd,nbnd)
!
enddo
!

6
TDDFPT/src/lr_sm1_psi.f90
View File

@ -92,8 +92,8 @@ CONTAINS
! Optical case : gamma_only
!
USE becmod, ONLY : bec_type,becp,calbec
USE realus, ONLY : real_space, fft_orbital_gamma, initialisation_level, &
bfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, initialisation_level, &
fwfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, &
v_loc_psir, s_psir_gamma, real_space_debug
!
@ -227,7 +227,7 @@ CONTAINS
IF (real_space_debug>3) THEN
!
DO ibnd=1,m,2
CALL fft_orbital_gamma(psi,ibnd,m)
CALL invfft_orbital_gamma(psi,ibnd,m)
CALL calbec_rs_gamma(ibnd,m,becp%r)
ENDDO
!

6
TDDFPT/src/lr_solve_e.f90
View File

@ -177,7 +177,7 @@ SUBROUTINE compute_d0psi_rs( n_ipol )
USE lr_variables, ONLY : evc0,sevc0,d0psi,lshift_d0psi
USE wavefunctions_module, ONLY : psic
USE uspp, ONLY : okvan
USE realus, ONLY : bfft_orbital_gamma,fft_orbital_gamma
USE realus, ONLY : fwfft_orbital_gamma,invfft_orbital_gamma
!
IMPLICIT NONE
!
@ -244,7 +244,7 @@ SUBROUTINE compute_d0psi_rs( n_ipol )
!
wfck(:,1) = evc0(:,ib,1)
!
CALL fft_orbital_gamma(wfck(:,:),1,1)
CALL invfft_orbital_gamma(wfck(:,:),1,1)
!
psic_temp(:) = psic(:)
!
@ -258,7 +258,7 @@ SUBROUTINE compute_d0psi_rs( n_ipol )
!
! Convert to G-space
!
CALL bfft_orbital_gamma(wfck(:,:),1,1)
CALL fwfft_orbital_gamma(wfck(:,:),1,1)
!
d0psi(:,ib,1,ip) = wfck(:,1)
!

8
TDDFPT/src/lr_us.f90
View File

@ -70,8 +70,8 @@ SUBROUTINE lr_apply_s_optical()
! Optical case
!
USE control_flags, ONLY : gamma_only
USE realus, ONLY : real_space, fft_orbital_gamma, &
& bfft_orbital_gamma, calbec_rs_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, &
& fwfft_orbital_gamma, calbec_rs_gamma, &
& v_loc_psir, igk_k,npw_k, real_space_debug, &
& s_psir_gamma
!
@ -84,10 +84,10 @@ SUBROUTINE lr_apply_s_optical()
! Real space implementation
!
DO ibnd = 1,nbnd,2
CALL fft_orbital_gamma(vect(:,:,1),ibnd,nbnd)
CALL invfft_orbital_gamma(vect(:,:,1),ibnd,nbnd)
CALL calbec_rs_gamma(ibnd,nbnd,becp%r)
CALL s_psir_gamma(ibnd,nbnd)
CALL bfft_orbital_gamma(svect(:,:,1),ibnd,nbnd)
CALL fwfft_orbital_gamma(svect(:,:,1),ibnd,nbnd)
ENDDO
!
ELSE

4
TDDFPT/src/print_clock_lr.f90
View File

@ -91,8 +91,8 @@ SUBROUTINE print_clock_lr()
CALL print_clock ( 'calbec_rs' )
CALL print_clock ( 's_psir' )
CALL print_clock ( 'add_vuspsir' )
CALL print_clock ( 'fft_orbital' )
CALL print_clock ( 'bfft_orbital' )
CALL print_clock ( 'invfft_orbital' )
CALL print_clock ( 'fwfft_orbital' )
CALL print_clock ( 'v_loc_psir' )
ENDIF
!

6
TDDFPT/src/sd0psi.f90
View File

@ -53,7 +53,7 @@ SUBROUTINE lr_sd0psi_optical()
! Optical case
!
USE control_flags, ONLY : gamma_only
USE realus, ONLY : real_space, fft_orbital_gamma, bfft_orbital_gamma, &
USE realus, ONLY : real_space, invfft_orbital_gamma, fwfft_orbital_gamma, &
& calbec_rs_gamma, v_loc_psir, s_psir_gamma, &
& igk_k, npw_k, real_space_debug
@ -68,10 +68,10 @@ SUBROUTINE lr_sd0psi_optical()
IF (real_space_debug>4) THEN
!
DO ibnd=1,nbnd,2
CALL fft_orbital_gamma(d0psi(:,:,1,ip),ibnd,nbnd)
CALL invfft_orbital_gamma(d0psi(:,:,1,ip),ibnd,nbnd)
CALL calbec_rs_gamma(ibnd,nbnd,becp%r)
CALL s_psir_gamma(ibnd,nbnd)
CALL bfft_orbital_gamma(d0psi(:,:,1,ip),ibnd,nbnd)
CALL fwfft_orbital_gamma(d0psi(:,:,1,ip),ibnd,nbnd)
ENDDO
!
ELSE