scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Some more comments added. 

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9192 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
calandra 2012-07-18 16:42:54 +00:00
parent 23a03a704d
commit 370e7a498d
1 changed files with 25 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

30
PHonon/PH/ep_matrix_element_wannier.f90
View File

@ -394,8 +394,8 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
! We read here the wfc at the Gamma point, that is
! that saved by Wannier.
CALL davcio (evc, lrwfc, iunwfcwann, ik, - 1)
CALL davcio (evq, lrwfc, iunwfcwann, ikqg, - 1)
! CALL davcio (evc, lrwfc, iunwfcwann, ik, - 1)
! CALL davcio (evq, lrwfc, iunwfcwann, ikqg, - 1)
@ -410,8 +410,7 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
!
call calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq,xk_gamma, evq)
call calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq,xk_gamma, evq, .true.)
DO ipert = 1, npe
@ -478,6 +477,14 @@ subroutine get_equivalent_kpq(xk,xq,kpq,g_kpq, igqg)
! !
! Set up the k+q shell for electron-phonon coupling !
! !
! This routine finds the G vectors such that !
! k+q+G=k' with k and k' belonging to nksq !
! for each k, the G vector is stored in g_kpq !
! k'=kpq(ik) !
! and finally igqg(ik) is the index that allows to find !
! the g vector g_kpq in the list of all the G vectors !
! !
! Matteo Calandra !
!===================================================================
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
@ -581,7 +588,7 @@ subroutine get_equivalent_kpq(xk,xq,kpq,g_kpq, igqg)
end subroutine get_equivalent_kpq
subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_gamma, evq)
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
@ -590,11 +597,14 @@ subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_ga
USE gvecs, ONLY : nls
USE cell_base, ONLY : bg, tpiba2
USE qpoint, ONLY : nksq, npwq
USE wavefunctions_module, ONLY : evc
! USE eqv, ONLY : evq
USE noncollin_module, ONLY : npol
USE el_phon, ONLY:iunwfcwann, lrwfcr
IMPLICIT NONE
LOGICAL :: lread
INTEGER :: ik, ikqg, npwq_refolded
INTEGER :: igqg(nksq)
INTEGER :: g_kpq(3,nksq)
@ -624,8 +634,18 @@ subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_ga
igkq_=0
if(lread) then
call gk_sort (xk_gamma(1,ik), ngm, g_scra, ecutwfc / tpiba2, npw_, igk_, g2kin)
call read_wfc_rspace_and_fwfft( evc , ik , lrwfcr , iunwfcwann , npw_ , igk_ )
endif
call gk_sort (xk_gamma(1,ikqg), ngm, g_scra, ecutwfc / tpiba2, npw_, igk_, g2kin)
if(lread) then
call read_wfc_rspace_and_fwfft( evq , ikqg , lrwfcr , iunwfcwann , npw_ , igk_ )
endif
call gk_sort (xkqg, ngm, g_scra, ecutwfc / tpiba2, npwq_refolded, igkq_, g2kin)
phase(:) = CMPLX(0.d0,0.d0)