mirror of https://gitlab.com/QEF/q-e.git
116 lines
3.2 KiB
Fortran
116 lines
3.2 KiB
Fortran
!
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! Copyright (C) 2007 QUANTUM-ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!----------------------------------------------------------------------
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subroutine addusdbec_nc (ik, wgt, psi, dbecsum_nc)
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!----------------------------------------------------------------------
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!
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! This routine adds to the dbecsum the term which correspond to this
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! k point. After the accumulation the additional part of the charge
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! is computed in addusddens.
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!
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#include "f_defs.h"
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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use pwcom
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USE noncollin_module, ONLY : noncolin, npol
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USE kinds, only : DP
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USE uspp_param, only: upf, nh, nhm
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use phcom
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implicit none
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!
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! the dummy variables
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!
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complex(DP) :: dbecsum_nc (nhm,nhm,nat,nspin), psi(npwx*npol,nbnd)
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! inp/out: the sum kv of bec *
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! input : contains delta psi
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integer :: ik
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! input: the k point
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real(DP) :: wgt
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! input: the weight of this k point
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!
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! here the local variables
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!
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integer :: na, nt, ih, jh, ibnd, ikk, ikb, jkb, startb, &
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lastb, ijkb0, is1, is2, ijs
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! counter on atoms
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! counter on atomic type
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! counter on solid beta functions
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! counter on solid beta functions
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! counter on the bands
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! the real k point
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! counter on solid becp
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! counter on solid becp
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! composite index for dbecsum
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! divide among processors the sum
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! auxiliary variable for counting
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real(DP) :: w
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! the weight of the k point
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complex(DP), allocatable :: dbecq_nc(:,:,:)
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! the change of becq
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if (.not.okvan) return
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call start_clock ('addusdbec_nc')
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allocate (dbecq_nc( nkb,npol, nbndx))
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w = 0.5d0 * wgt * omega
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if (lgamma) then
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ikk = ik
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else
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ikk = 2 * ik - 1
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endif
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!
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! First compute the product of psi and vkb
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!
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call ccalbec_nc (nkb, npwx, npwq, npol, nbnd, dbecq_nc, vkb, psi)
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!
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! And then we add the product to becsum
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!
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! Band parallelization: each processor takes care of its slice of bands
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!
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call divide (nbnd_occ (ikk), startb, lastb)
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!
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ijkb0 = 0
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do nt = 1, ntyp
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if (upf(nt)%tvanp ) then
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do na = 1, nat
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if (ityp (na) .eq.nt) then
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do ih = 1, nh (nt)
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ikb = ijkb0 + ih
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do jh = 1, nh (nt)
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jkb = ijkb0 + jh
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DO ibnd = startb, lastb
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ijs=0
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DO is1=1,npol
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DO is2=1,npol
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ijs=ijs+1
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dbecsum_nc(ih,jh,na,ijs)=dbecsum_nc(ih,jh,na,ijs)+&
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w*CONJG(becp1_nc(ikb,is1,ibnd,ik)) &
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*dbecq_nc(jkb,is2,ibnd)
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ENDDO
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ENDDO
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ENDDO
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enddo
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enddo
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ijkb0 = ijkb0 + nh (nt)
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endif
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enddo
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else
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do na = 1, nat
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if (ityp (na) .eq.nt) ijkb0 = ijkb0 + nh (nt)
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enddo
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endif
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enddo
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!
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deallocate (dbecq_nc)
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call stop_clock ('addusdbec_nc')
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return
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end subroutine addusdbec_nc
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