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Merge branch 'develop' into 'develop' 

changing how the QE interface toward EPIq reads the wavefunctions

See merge request QEF/q-e!1474
This commit is contained in:
giannozz 2021-07-05 14:19:09 +00:00
parent 284743a883 690ff6db67
commit 2cc4e65540
2 changed files with 10 additions and 2 deletions
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8
PHonon/PH/ep_matrix_element_wannier.f90
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@ -350,6 +350,8 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
USE eqv, ONLY : dvpsi!, evq
USE qpoint, ONLY : nksq, ikks, ikqs
USE control_lr, ONLY : lgamma
USE units_lr, ONLY : iuwfc, lrwfc
USE buffers, ONLY : get_buffer
USE lrus, ONLY : becp1
USE phus, ONLY : alphap
USE apply_dpot_mod, ONLY : apply_dpot_allocate, apply_dpot_deallocate, apply_dpot_bands
@ -424,7 +426,7 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
! ENDIF
!
call read_wfc_rspace_and_fwfft( evc , ik , lrwfcr , iunwfcwann , npw , igk_k(1,ikk) )
call get_buffer (evc, lrwfc, iuwfc, ik)
call calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq,xk_gamma, evq, .true.)
@ -625,6 +627,8 @@ subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_ga
USE noncollin_module, ONLY : npol, noncolin
USE el_phon, ONLY:iunwfcwann, lrwfcr
USE buffers, ONLY : get_buffer
USE units_lr, ONLY : iuwfc, lrwfc
IMPLICIT NONE
LOGICAL :: lread
@ -661,7 +665,7 @@ subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_ga
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_ )
call get_buffer (evq, lrwfc, iuwfc, ikqg)
endif
call gk_sort (xkqg, ngm, g_scra, gcutw, npwq_refolded, igkq_, gk)

4
PHonon/PH/phq_readin.f90
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@ -752,6 +752,10 @@ SUBROUTINE phq_readin()
! returns .false., leaves the current values, read in read_file, unchanged)
!
newgrid = reset_grid (nk1, nk2, nk3, k1, k2, k3)
if(newgrid.and.elph_mat)then
WRITE(stdout, '(//5x,"WARNING: Wannier elph do not use explicit new grid: nk1 nk2 nk3 ignored")')
newgrid=.false.
end if
!
tmp_dir=tmp_dir_save
!