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More removal of I/O of igk indices. File is still written but no longer read, 

with few exceptions. Complete removal when new version of D3 is available.

Comit message of previous commit by Iurii blocked due to its size:

1) TDDFPT + hybrids must be used with d0psi_rs=.true.
   (treatment of the dipole in the real space).
   This is explained in Ge et al., CPC 185, 2080 (2014).
   Upgrading the examples and putting a warning in the code.
2) In my last commit (r12487) I wrote a misleading comment:
   instead of igk(1:3) and igk_k(1:3,ik) there is of course
   igk(ig) and igk_k(ig,ik), where ig runs over G vectors.
   In the code everything is fine (only the comment was wrong).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12490 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2016-06-13 12:20:41 +00:00
parent 49b7ca865e
commit 18e955a3f4
3 changed files with 31 additions and 48 deletions
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6
Doc/release-notes
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@ -26,6 +26,12 @@ Incompatible changes in 6.0 version:
* The hamiltonian h_psi no longer needs "npw" and "igk" to be initialized
via module "wvfct", but it needs "current_k" to be set to the index of
the current k-point
* k-point dependent variables npw, igk, and (in LR codes) npwq, igkq,
become local and point to global variables "ngk" and "igk_k", via the
k-point index "ik" or, in LR codes, via "ikks" and "ikkq" indices.
The global variable are computed once, stored in memory, no I/O is done.
* "nbnd_occ" variable is now dynamically allocated
* Duplicated and confusing "outdir" variable removed from "io_files"
* * * * *

22
PHonon/PH/elphon.f90
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@ -274,12 +274,11 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
USE fft_base, ONLY : dffts
USE fft_parallel, ONLY : tg_cgather
USE wavefunctions_module, ONLY: evc
USE io_files, ONLY: iunigk
USE buffers, ONLY : get_buffer
USE klist, ONLY: xk
USE klist, ONLY: xk, ngk, igk_k
USE lsda_mod, ONLY: lsda, current_spin, isk
USE noncollin_module, ONLY : noncolin, npol, nspin_mag
USE wvfct, ONLY: nbnd, npw, npwx, igk
USE wvfct, ONLY: nbnd, npwx
USE buffers, ONLY : get_buffer
USE uspp, ONLY : vkb
USE el_phon, ONLY : el_ph_mat, el_ph_mat_rec, el_ph_mat_rec_col, &
@ -294,7 +293,7 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
USE mp, ONLY: mp_sum
USE eqv, ONLY : dvpsi, evq
USE qpoint, ONLY : igkq, npwq, nksq, ikks, ikqs, nksqtot
USE qpoint, ONLY : nksq, ikks, ikqs, nksqtot
USE control_lr, ONLY : lgamma
IMPLICIT NONE
@ -302,6 +301,7 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
INTEGER, INTENT(IN) :: irr, npe, imode0
COMPLEX(DP), INTENT(IN) :: dvscfins (dffts%nnr, nspin_mag, npe)
! LOCAL variables
INTEGER :: npw, npwq
INTEGER :: nrec, ik, ikk, ikq, ipert, mode, ibnd, jbnd, ir, ig, &
ipol, ios, ierr
COMPLEX(DP) , ALLOCATABLE :: aux1 (:,:), elphmat (:,:,:), tg_dv(:,:), &
@ -329,28 +329,20 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
!
! Start the loops over the k-points
!
IF (nksq.GT.1) REWIND (unit = iunigk)
DO ik = 1, nksq
IF (nksq.GT.1) THEN
READ (iunigk, err = 100, iostat = ios) npw, igk
100 CALL errore ('elphel', 'reading igk', ABS (ios) )
ENDIF
!
! ik = counter of k-points with vector k
! ikk= index of k-point with vector k
! ikq= index of k-point with vector k+q
! k and k+q are alternated if q!=0, are the same if q=0
!
IF (lgamma) npwq = npw
ikk = ikks(ik)
ikq = ikqs(ik)
IF (lsda) current_spin = isk (ikk)
IF (.NOT.lgamma.AND.nksq.GT.1) THEN
READ (iunigk, err = 200, iostat = ios) npwq, igkq
200 CALL errore ('elphel', 'reading igkq', ABS (ios) )
ENDIF
npw = ngk(ikk)
npwq= ngk(ikq)
!
CALL init_us_2 (npwq, igkq, xk (1, ikq), vkb)
CALL init_us_2 (npwq, igk_k(1,ikq), xk (1, ikq), vkb)
!
! read unperturbed wavefuctions psi(k) and psi(k+q)
!

51
PHonon/PH/ep_matrix_element_wannier.f90
View File

@ -25,7 +25,6 @@ SUBROUTINE ep_matrix_element_wannier()
USE io_global, ONLY : stdout
USE mp_pools, ONLY : me_pool, root_pool
USE klist, ONLY : xk
USE wvfct, ONLY : npwx
USE el_phon, ONLY: elph_mat, kpq, g_kpq, igqg, xk_gamma
USE uspp, ONLY: okvan
USE paw_variables, ONLY : okpaw
@ -330,12 +329,12 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
USE kinds, ONLY : DP
USE fft_base, ONLY : dffts
USE wavefunctions_module, ONLY: evc
USE io_files, ONLY: iunigk, prefix, diropn
USE klist, ONLY: xk
USE io_files, ONLY: prefix, diropn
USE klist, ONLY: xk, ngk, igk_k
USE lsda_mod, ONLY: lsda, current_spin, isk
USE noncollin_module, ONLY : noncolin, npol, nspin_mag
USE buffers, ONLY : get_buffer
USE wvfct, ONLY: nbnd, npw, npwx, igk
USE wvfct, ONLY: nbnd, npwx
USE uspp, ONLY : vkb
USE el_phon, ONLY : el_ph_mat, iunwfcwann, igqg, kpq, g_kpq, &
xk_gamma, npwq_refolded, lrwfcr
@ -350,7 +349,7 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
USE gvecs, ONLY : nls
USE eqv, ONLY : dvpsi!, evq
USE qpoint, ONLY : igkq, npwq, nksq, ikks, ikqs
USE qpoint, ONLY : nksq, ikks, ikqs
USE control_lr, ONLY : lgamma
IMPLICIT NONE
@ -362,6 +361,7 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
! LOCAL variables
logical :: exst
INTEGER :: npw, npwq
INTEGER :: nrec, ik, ikk, ikq, ikqg,ipert, mode, ibnd, jbnd, ir, ig, &
ios
@ -382,37 +382,22 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
!
! Start the loops over the k-points
!
IF (nksq.GT.1) REWIND (unit = iunigk)
DO ik = 1, nksq
IF (nksq.GT.1) THEN
READ (iunigk, err = 100, iostat = ios) npw, igk
100 CALL errore ('elphel_refolded', 'reading igk', ABS (ios) )
ENDIF
!
! ik = counter of k-points with vector k
! ikk= index of k-point with vector k
! ikq= index of k-point with vector k+q
! k and k+q are alternated if q!=0, are the same if q=0
!
IF (lgamma) npwq = npw
ikk = ikks(ik)
ikq = ikqs(ik)
ikqg = kpq(ik)
npw = ngk(ikk)
npwq= ngk(ikq)
IF (lsda) current_spin = isk (ikk)
IF (.NOT.lgamma.AND.nksq.GT.1) THEN
READ (iunigk, err = 200, iostat = ios) npwq, igkq
200 CALL errore ('elphel_refolded', 'reading igkq', ABS (ios) )
ENDIF
!
CALL init_us_2 (npwq, igkq, xk (1, ikq), vkb)
CALL init_us_2 (npwq, igk_k(1,ikq), xk (1, ikq), vkb)
!
! read unperturbed wavefuctions psi(k) and psi(k+q)
!
@ -437,7 +422,7 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
! ENDIF
!
call read_wfc_rspace_and_fwfft( evc , ik , lrwfcr , iunwfcwann , npw , igk )
call read_wfc_rspace_and_fwfft( evc , ik , lrwfcr , iunwfcwann , npw , igk_k(1,ikk) )
call calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq,xk_gamma, evq, .true.)
@ -632,15 +617,14 @@ end subroutine get_equivalent_kpq
subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_gamma, evq, lread)
USE kinds, ONLY : DP
USE fft_base, ONLY : dffts
USE fft_interfaces, ONLY : fwfft, invfft
USE wvfct, ONLY: nbnd, npw, npwx, g2kin, nbnd
USE fft_interfaces, ONLY : fwfft, invfft
USE wvfct, ONLY: nbnd, npwx
USE gvect, ONLY : ngm, g
USE gvecs, ONLY : nls
USE gvecw, ONLY : gcutw
USE cell_base, ONLY : bg
USE qpoint, ONLY : nksq, npwq
USE wavefunctions_module, ONLY : evc
! USE eqv, ONLY : evq
USE qpoint, ONLY : nksq
USE wavefunctions_module, ONLY : evc
USE noncollin_module, ONLY : npol, noncolin
USE el_phon, ONLY:iunwfcwann, lrwfcr
@ -656,10 +640,11 @@ subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_ga
INTEGER :: npw_, m,i
INTEGER, allocatable :: igk_(:), igkq_(:)
REAL(DP) :: xkqg(3), g_(3), g_scra(3,ngm)
REAL(DP), ALLOCATABLE :: gk(:)
COMPLEX (DP), allocatable :: psi_scratch(:)
complex(DP), allocatable :: phase(:)
allocate(igk_(npwx), igkq_(npwx))
allocate(igk_(npwx), igkq_(npwx), gk(npwx) )
allocate (psi_scratch ( dffts%nnr) )
allocate (phase(dffts%nnr))
FLUSH (6)
@ -676,13 +661,13 @@ subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_ga
igkq_=0
call gk_sort (xk_gamma(1,ikqg), ngm, g_scra, gcutw, npw_, igk_, g2kin)
call gk_sort (xk_gamma(1,ikqg), ngm, g_scra, gcutw, npw_, igk_, gk)
if(lread) then
call read_wfc_rspace_and_fwfft( evq , ikqg , lrwfcr , iunwfcwann , npw_ , igk_ )
endif
call gk_sort (xkqg, ngm, g_scra, gcutw, npwq_refolded, igkq_, g2kin)
call gk_sort (xkqg, ngm, g_scra, gcutw, npwq_refolded, igkq_, gk)
phase(:) = CMPLX(0.d0,0.d0)
@ -727,7 +712,7 @@ subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_ga
deallocate(psi_scratch)
DEALLOCATE(phase)
deallocate(igk_, igkq_)
deallocate(gk, igk_, igkq_)
return
end subroutine calculate_and_apply_phase