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clean TDDFPT/src/lr_readin.f90 

change name:
ph_lanczos_iter.f90 -> LR_Modules/lanczos_pseudohermitian.f90
bo_lanczos_iter.f90 -> LR_Modules/lanczos_nonhermitian.f90
This commit is contained in:
Oscar Baseggio 2019-08-05 09:36:46 +02:00
parent 941f69fb1d
commit 48ddc7c47e
5 changed files with 22 additions and 26 deletions
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4
LR_Modules/Makefile
View File

@ -55,8 +55,8 @@ mode_group.o \
mix_pot.o \
lrcom.o \
lr_dot.o \
ph_lanczos_iter.o \
bo_lanczos_iter.o
lanczos_pseudohermitian.o \
lanczos_nonhermitian.o
TLDEPS=mods pwlibs

4
LR_Modules/bo_lanczos_iter.f90 → LR_Modules/lanczos_nonhermitian.f90
View File

@ -1,4 +1,4 @@
subroutine bo_lanczos_iter(j, npwx_npol, nbnd_occ, nksq, qj, Aqj, Sqj, qjold, n_ipol, u, alpha, beta, gamma, zeta)
subroutine lanczos_nonhermitian(j, npwx_npol, nbnd_occ, nksq, qj, Aqj, Sqj, qjold, n_ipol, u, alpha, beta, gamma, zeta)
!
!! Bi-Orthogonal Lanczos algorithm
!!
@ -119,4 +119,4 @@ subroutine bo_lanczos_iter(j, npwx_npol, nbnd_occ, nksq, qj, Aqj, Sqj, qjold, n_
CALL zcopy(size_evc,qj(1,1,1,2),1,qjold(1,1,1,2),1) ! qjold = qj
CALL zcopy(size_evc,Aqj(1,1,1,2),1,qj(1,1,1,2),1) ! qj = Aqj
!
end subroutine bo_lanczos_iter
end subroutine lanczos_nonhermitian

4
LR_Modules/ph_lanczos_iter.f90 → LR_Modules/lanczos_pseudohermitian.f90
View File

@ -1,4 +1,4 @@
subroutine ph_lanczos_iter(j, npwx_npol, nbnd_occ, nksq, qj, Aqj, SAqj, qjold, n_ipol, u, alpha, beta, gamma, zeta)
subroutine lanczos_pseudohermitian(j, npwx_npol, nbnd_occ, nksq, qj, Aqj, SAqj, qjold, n_ipol, u, alpha, beta, gamma, zeta)
!
!! Pseudo-Hermitian Lanczos algorithm
!!
@ -113,4 +113,4 @@ subroutine ph_lanczos_iter(j, npwx_npol, nbnd_occ, nksq, qj, Aqj, SAqj, qjold, n
CALL zcopy(size_evc,qj(1,1,1),1,qjold(1,1,1),1) ! qjold = qj
CALL zcopy(size_evc,Aqj(1,1,1),1,qj(1,1,1),1) ! qj = Aqj
!
end subroutine ph_lanczos_iter
end subroutine lanczos_pseudohermitian

32
TDDFPT/src/lr_lanczos.f90
View File

@ -164,27 +164,27 @@ SUBROUTINE one_lanczos_step()
!
IF (pseudo_hermitian) THEN
IF (eels) THEN
CALL ph_lanczos_iter(LR_iteration,size(evc1,1), size(evc1,2), size(evc1,3),&
&evc1(:,:,:,1), evc1_new(:,:,:,1), sevc1_new(:,:,:), &
&evc1_old(:,:,:,1), n_ipol, d0psi2, alpha, beta, &
&gamma, zeta)
CALL lanczos_pseudohermitian(LR_iteration,size(evc1,1), size(evc1,2), size(evc1,3),&
&evc1(:,:,:,1), evc1_new(:,:,:,1), sevc1_new(:,:,:), &
&evc1_old(:,:,:,1), n_ipol, d0psi2, alpha, beta, &
&gamma, zeta)
ELSE
CALL ph_lanczos_iter(LR_iteration,size(evc1,1), size(evc1,2), size(evc1,3),&
&evc1(:,:,:,1), evc1_new(:,:,:,1), sevc1_new(:,:,:), &
&evc1_old(:,:,:,1), n_ipol, d0psi(:,:,:,:), alpha, beta, &
&gamma, zeta)
CALL lanczos_pseudohermitian(LR_iteration,size(evc1,1), size(evc1,2), size(evc1,3),&
&evc1(:,:,:,1), evc1_new(:,:,:,1), sevc1_new(:,:,:), &
&evc1_old(:,:,:,1), n_ipol, d0psi(:,:,:,:), alpha, beta, &
&gamma, zeta)
ENDIF
ELSE
IF (eels) THEN
CALL bo_lanczos_iter(LR_iteration,size(evc1,1), size(evc1,2), size(evc1,3),&
&evc1(:,:,:,:), evc1_new(:,:,:,:), sevc1(:,:,:), &
&evc1_old(:,:,:,1), n_ipol, d0psi2, alpha, beta, &
&gamma, zeta)
CALL lanczos_nonhermitian(LR_iteration,size(evc1,1), size(evc1,2), size(evc1,3),&
&evc1(:,:,:,:), evc1_new(:,:,:,:), sevc1(:,:,:), &
&evc1_old(:,:,:,1), n_ipol, d0psi2, alpha, beta, &
&gamma, zeta)
ELSE
CALL bo_lanczos_iter(LR_iteration,size(evc1,1), size(evc1,2), size(evc1,3),&
&evc1(:,:,:,1), evc1_new(:,:,:,1), sevc1(:,:,:), &
&evc1_old(:,:,:,1), n_ipol, d0psi, alpha, beta, &
&gamma, zeta)
CALL lanczos_nonhermitian(LR_iteration,size(evc1,1), size(evc1,2), size(evc1,3),&
&evc1(:,:,:,1), evc1_new(:,:,:,1), sevc1(:,:,:), &
&evc1_old(:,:,:,1), n_ipol, d0psi, alpha, beta, &
&gamma, zeta)
ENDIF
ENDIF
!

4
TDDFPT/src/lr_readin.f90
View File

@ -197,9 +197,6 @@ SUBROUTINE lr_readin
!
! Set-up all the dir and suffix variables.
!
write(stdout,*) 'prim trimcheck'
outdir = trimcheck(outdir)
tmp_dir = outdir
!
@ -341,7 +338,6 @@ write(stdout,*) 'prim trimcheck'
! FIXME:,if wfcdir is not present in input, wfc_dir is set to "undefined"
! instead of tmp_dir, because of the logic used in the rest of TDDFPT
!
write(stdout,*) 'second trimcheck'
wfc_dir = trimcheck ( wfcdir )
!
IF (eels) THEN