mirror of https://gitlab.com/QEF/q-e.git
143 lines
4.7 KiB
Fortran
143 lines
4.7 KiB
Fortran
!
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! Copyright (C) 2003 PWSCF 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 dvpsi_kb(kpoint,nu)
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!----------------------------------------------------------------------
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! calculates dVion/dtau * psi and stores it in dvpsi
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!
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#include "f_defs.h"
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USE ions_base, ONLY : ntyp => nsp, nat, ityp, tau
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USE kinds, only: DP
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use pwcom
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USE uspp_param, ONLY: nh, nhm
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USE atom, ONLY: nlcc, mesh, dx, r, rab, rho_atc, numeric
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USE wavefunctions_module, ONLY: evc, psic
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use cgcom
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!
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implicit none
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integer :: ibnd, ir, ih, jkb, ik, na, nu, ng, mu, nt, kpoint
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complex(kind=DP), pointer:: work(:,:), workcc(:), dvloc(:), dvb_cc(:)
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complex(kind=DP) :: exc
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real(kind=DP), pointer :: bec1(:,:), bec2(:,:), dv(:)
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real(kind=DP) :: gu, gtau
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logical :: has_nlcc
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!
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call start_clock('dvpsi_kb')
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!
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has_nlcc=.false.
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workcc => psic
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dv => auxr
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dvloc => aux2
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dvb_cc => aux3
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dvloc(:) = (0.d0, 0.d0)
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dvb_cc(:)= (0.d0, 0.d0)
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do na = 1,nat
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mu = 3*(na-1)
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if ( u(mu+1,nu)**2+u(mu+2,nu)**2+u(mu+3,nu)**2.gt. 1.0e-12) then
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nt=ityp(na)
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if (nlcc(nt)) call drhoc (ngm,gg,omega,tpiba2,numeric(nt),&
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a_nlcc(nt),b_nlcc(nt),alpha_nlcc(nt), &
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mesh(nt),dx(nt),r(1,nt),rho_atc(1,nt),workcc)
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has_nlcc = has_nlcc .or. nlcc(nt)
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do ng = 1,ngm
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gtau = tpi * ( g(1,ng)*tau(1,na) + &
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g(2,ng)*tau(2,na) + &
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g(3,ng)*tau(3,na) )
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gu = tpiba*( g(1,ng)*u(mu+1,nu) + &
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g(2,ng)*u(mu+2,nu) + &
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g(3,ng)*u(mu+3,nu) )
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exc = gu * cmplx(-sin(gtau),-cos(gtau))
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dvloc (nl(ng))=dvloc (nl(ng)) + vloc(igtongl(ng),nt)*exc
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if (nlcc(nt)) dvb_cc(nl(ng)) = dvb_cc(nl(ng)) + workcc(ng) * exc
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end do
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end if
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end do
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do ng = gstart,ngm
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dvloc (nlm(ng))=conjg(dvloc(nl(ng)))
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end do
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!
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! dVloc/dtau in real space
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!
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call cft3(dvloc, nr1,nr2,nr3,nrx1,nr2,nr3,+1)
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do ir = 1,nrxx
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dv(ir) = DREAL(dvloc(ir))
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end do
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if (has_nlcc) then
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do ng = gstart,ngm
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dvb_cc (nlm(ng))=conjg(dvb_cc(nl(ng)))
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end do
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call cft3(dvb_cc,nr1,nr2,nr3,nrx1,nr2,nr3,+1)
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do ir = 1,nrxx
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dv(ir) = dv(ir) + DREAL(dvb_cc(ir)) * dmuxc(ir)
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end do
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end if
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!
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! vloc_psi calculates dVloc/dtau*psi(G)
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!
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dvpsi(:,:) = (0.d0, 0.d0)
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call vloc_psi(npwx, npw, nbnd, evc, dv, dvpsi)
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!
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! nonlocal (Kleinman-Bylander) contribution.
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!
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allocate (work( npwx, nhm))
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jkb=0
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do nt = 1,ntyp
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! bec1 and bec2 are allocated with first dimension nh(nt) :
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! maybe obsolete ?
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allocate (bec1( nh(nt), nbnd))
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allocate (bec2( nh(nt), nbnd))
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do na = 1,nat
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if (ityp(na) == nt .and. nh(nt) > 0) then
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mu =3*(na-1)
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if ( u(mu+1,nu)**2+u(mu+2,nu)**2+u(mu+3,nu)**2 > 1.0e-12) then
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!
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! first term: sum_l sum_G' [ i V_l(G) V^*_l(G') (G'*u) psi(G')
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! second term: sum_l sum_G' [-i (G*u) V_l(G) V^*_l(G') psi(G')
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!
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do ih = 1,nh(nt)
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do ik = 1,npw
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work(ik,ih) = vkb(ik,jkb+ih) * &
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cmplx(0.d0,-tpiba*( g(1,igk(ik))*u(mu+1,nu) + &
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g(2,igk(ik))*u(mu+2,nu) + &
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g(3,igk(ik))*u(mu+3,nu) ) )
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end do
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end do
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!
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call pw_gemm ('Y', nh(nt), nbnd, npw, work , npwx, &
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evc, npwx, bec1, nh(nt))
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call pw_gemm ('Y', nh(nt), nbnd, npw, vkb(1,jkb+1), npwx, &
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evc, npwx, bec2, nh(nt))
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!
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do ibnd = 1,nbnd
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do ih = 1,nh(nt)
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bec1(ih,ibnd) = dvan(ih,ih,nt) * bec1(ih,ibnd)
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bec2(ih,ibnd) = dvan(ih,ih,nt) * bec2(ih,ibnd)
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end do
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end do
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!
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call DGEMM ('N', 'N', 2*npw, nbnd, nh(nt), 1.d0, vkb(1,jkb+1), &
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2*npwx, bec1, max(nh(nt),1), 1.d0, dvpsi, 2*npwx)
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call DGEMM ('N', 'N', 2*npw, nbnd, nh(nt), 1.d0, work, &
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2*npwx, bec2, max(nh(nt),1), 1.d0, dvpsi, 2*npwx)
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end if
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jkb = jkb + nh(nt)
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end if
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end do
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deallocate(bec2)
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deallocate(bec1)
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end do
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if (jkb.ne.nkb) call errore('dvpsi_kb','unexpected error',1)
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!
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deallocate(work)
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!
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call stop_clock('dvpsi_kb')
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!
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return
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end subroutine dvpsi_kb
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