mirror of https://gitlab.com/QEF/q-e.git
Some more comments added.
MCB git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9192 c92efa57-630b-4861-b058-cf58834340f0
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@ -394,8 +394,8 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
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! We read here the wfc at the Gamma point, that is
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! that saved by Wannier.
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CALL davcio (evc, lrwfc, iunwfcwann, ik, - 1)
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CALL davcio (evq, lrwfc, iunwfcwann, ikqg, - 1)
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! CALL davcio (evc, lrwfc, iunwfcwann, ik, - 1)
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! CALL davcio (evq, lrwfc, iunwfcwann, ikqg, - 1)
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@ -410,8 +410,7 @@ SUBROUTINE elphel_refolded (npe, imode0, dvscfins)
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!
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call calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq,xk_gamma, evq)
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call calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq,xk_gamma, evq, .true.)
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DO ipert = 1, npe
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@ -478,6 +477,14 @@ subroutine get_equivalent_kpq(xk,xq,kpq,g_kpq, igqg)
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! !
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! Set up the k+q shell for electron-phonon coupling !
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! !
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! This routine finds the G vectors such that !
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! k+q+G=k' with k and k' belonging to nksq !
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! for each k, the G vector is stored in g_kpq !
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! k'=kpq(ik) !
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! and finally igqg(ik) is the index that allows to find !
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! the g vector g_kpq in the list of all the G vectors !
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! !
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! Matteo Calandra !
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!===================================================================
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout
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@ -581,7 +588,7 @@ subroutine get_equivalent_kpq(xk,xq,kpq,g_kpq, igqg)
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end subroutine get_equivalent_kpq
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subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_gamma, evq)
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subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_gamma, evq, lread)
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USE kinds, ONLY : DP
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USE fft_base, ONLY : dffts
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USE fft_interfaces, ONLY : fwfft, invfft
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@ -590,11 +597,14 @@ subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_ga
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USE gvecs, ONLY : nls
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USE cell_base, ONLY : bg, tpiba2
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USE qpoint, ONLY : nksq, npwq
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USE wavefunctions_module, ONLY : evc
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! USE eqv, ONLY : evq
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USE noncollin_module, ONLY : npol
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USE el_phon, ONLY:iunwfcwann, lrwfcr
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IMPLICIT NONE
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LOGICAL :: lread
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INTEGER :: ik, ikqg, npwq_refolded
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INTEGER :: igqg(nksq)
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INTEGER :: g_kpq(3,nksq)
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@ -624,8 +634,18 @@ subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_ga
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igkq_=0
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if(lread) then
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call gk_sort (xk_gamma(1,ik), ngm, g_scra, ecutwfc / tpiba2, npw_, igk_, g2kin)
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call read_wfc_rspace_and_fwfft( evc , ik , lrwfcr , iunwfcwann , npw_ , igk_ )
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endif
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call gk_sort (xk_gamma(1,ikqg), ngm, g_scra, ecutwfc / tpiba2, npw_, igk_, g2kin)
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if(lread) then
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call read_wfc_rspace_and_fwfft( evq , ikqg , lrwfcr , iunwfcwann , npw_ , igk_ )
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endif
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call gk_sort (xkqg, ngm, g_scra, ecutwfc / tpiba2, npwq_refolded, igkq_, g2kin)
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phase(:) = CMPLX(0.d0,0.d0)
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