mirror of https://gitlab.com/QEF/q-e.git
147 lines
4.9 KiB
Fortran
147 lines
4.9 KiB
Fortran
!
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! Copyright (C) 2003-2007 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 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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USE kinds, ONLY: DP
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USE constants, ONLY: tpi
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USE atom, ONLY: rgrid
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USE becmod, ONLY: calbec
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USE cell_base, ONLY: omega, tpiba, tpiba2
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USE ions_base, ONLY: ntyp => nsp, nat, ityp, tau
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USE uspp_param, ONLY: upf, nh, nhm
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USE uspp, ONLY: dvan, nkb, vkb
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USE fft_base, ONLY: dfftp
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USE fft_interfaces, ONLY : invfft
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USE gvect, ONLY : gstart, nl, nlm, ngl, ngm, g, gg, gl, igtongl
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USE vlocal, ONLY: vloc
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USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk
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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(DP), POINTER:: work(:,:), dvloc(:), dvb_cc(:)
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COMPLEX(DP) :: exc
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real(DP), POINTER :: bec1(:,:), bec2(:,:), rhocg(:), dv(:)
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real(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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rhocg => auxr
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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> 1.0d-12) THEN
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nt=ityp(na)
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IF (upf(nt)%nlcc) CALL drhoc (ngl, gl, omega, tpiba2, rgrid(nt)%mesh,&
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rgrid(nt)%r, rgrid(nt)%rab, upf(nt)%rho_atc,&
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rhocg )
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has_nlcc = has_nlcc .or. upf(nt)%nlcc
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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),kind=DP)
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dvloc (nl(ng))=dvloc (nl(ng)) + vloc(igtongl(ng),nt)*exc
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IF (upf(nt)%nlcc) &
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dvb_cc(nl(ng)) = dvb_cc(nl(ng)) + rhocg (igtongl(ng)) * exc
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ENDDO
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ENDIF
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ENDDO
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DO ng = gstart,ngm
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dvloc (nlm(ng))=conjg(dvloc(nl(ng)))
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ENDDO
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!
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! dVloc/dtau in real space
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!
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CALL invfft ('Dense', dvloc, dfftp)
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DO ir = 1,dfftp%nnr
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dv(ir) = dble(dvloc(ir))
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ENDDO
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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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ENDDO
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CALL invfft ('Dense', dvb_cc, dfftp)
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DO ir = 1,dfftp%nnr
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dv(ir) = dv(ir) + dble(dvb_cc(ir)) * dmuxc(ir)
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ENDDO
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ENDIF
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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_gamma(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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jkb=0
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DO nt = 1,ntyp
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! beware allocations !
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ALLOCATE (work( npwx, nh(nt)))
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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 > 1.0d-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) * cmplx(0.d0,-1.d0,kind=DP) * &
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(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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ENDDO
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ENDDO
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!
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CALL calbec ( npw, work, evc, bec1 )
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CALL calbec ( npw, vkb(:,jkb+1:jkb+nh(nt)), evc, bec2 )
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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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ENDDO
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ENDDO
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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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ENDIF
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jkb = jkb + nh(nt)
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ENDIF
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ENDDO
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DEALLOCATE(work)
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DEALLOCATE(bec2)
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DEALLOCATE(bec1)
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ENDDO
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IF (jkb/=nkb) CALL errore('dvpsi_kb','unexpected error',1)
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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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