mirror of https://gitlab.com/QEF/q-e.git
245 lines
7.4 KiB
Fortran
245 lines
7.4 KiB
Fortran
!
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! Copyright (C) 2001-2003 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_e (kpoint, ipol)
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!----------------------------------------------------------------------
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!
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! On output: dvpsi contains P_c^+ x | psi_kpoint > in crystal axis
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! (projected on at(*,ipol) )
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!
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! dvpsi is READ from file if this_pcxpsi_is_on_file(kpoint,ipol)=.true.
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! otherwise dvpsi is COMPUTED and WRITTEN on file (vkb,evc,igk must be set)
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!
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#include "f_defs.h"
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!
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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USE io_global, ONLY : stdout
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use pwcom
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USE wavefunctions_module, ONLY: evc
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USE kinds, only : DP
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USE becmod, ONLY: becp
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USE uspp_param, ONLY: nh
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use phcom
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implicit none
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!
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integer, intent(IN) :: ipol, kpoint
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!
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! Local variables
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!
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integer :: ig, na, ibnd, jbnd, ikb, jkb, nt, lter, ih, jh, ijkb0, nrec
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! counters
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real(kind=DP), allocatable :: gk (:,:), h_diag (:,:), eprec (:)
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! the derivative of |k+G|
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real(kind=DP) :: anorm, thresh
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! preconditioning cut-off
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! the desired convergence of linter
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logical :: conv_root
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! true if convergence has been achieved
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complex(kind=DP), allocatable :: ps (:,:), dvkb (:,:), dvkb1 (:,:), &
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work (:,:), becp2(:,:), spsi(:,:)
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complex(kind=DP), external :: ZDOTC
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! the scalar products
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external ch_psi_all, cg_psi
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!
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!
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call start_clock ('dvpsi_e')
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if (this_pcxpsi_is_on_file(kpoint,ipol)) then
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nrec = (ipol - 1)*nksq + kpoint
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call davcio(dvpsi, lrebar, iuebar, nrec, -1)
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call stop_clock ('dvpsi_e')
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return
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end if
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!
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if (nkb > 0) then
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allocate (work ( npwx, nkb))
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else
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allocate (work ( npwx, 1))
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endif
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allocate (gk ( 3, npwx))
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allocate (h_diag( npwx , nbnd))
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allocate (ps ( 2 , nbnd))
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allocate (spsi ( npwx, nbnd))
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allocate (eprec ( nbnd))
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if (nkb > 0) then
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allocate (becp2 (nkb, nbnd), dvkb (npwx, nkb), dvkb1(npwx, nkb))
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dvkb (:,:) = (0.d0, 0.d0)
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dvkb1(:,:) = (0.d0, 0.d0)
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dvpsi(:,:) = (0.d0, 0.d0)
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end if
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do ig = 1, npw
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gk (1, ig) = (xk (1, kpoint) + g (1, igk (ig) ) ) * tpiba
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gk (2, ig) = (xk (2, kpoint) + g (2, igk (ig) ) ) * tpiba
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gk (3, ig) = (xk (3, kpoint) + g (3, igk (ig) ) ) * tpiba
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g2kin (ig) = gk (1, ig) **2 + gk (2, ig) **2 + gk (3, ig) **2
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enddo
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!
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! this is the kinetic contribution to [H,x]: -2i (k+G)_ipol * psi
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!
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do ibnd = 1, nbnd_occ (kpoint)
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do ig = 1, npw
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dpsi (ig, ibnd) = (at(1, ipol) * gk(1, ig) + &
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at(2, ipol) * gk(2, ig) + &
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at(3, ipol) * gk(3, ig) ) &
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*(0.d0,-2.d0)*evc (ig, ibnd)
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enddo
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enddo
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!
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! and this is the contribution from nonlocal pseudopotentials
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!
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call gen_us_dj (kpoint, dvkb)
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call gen_us_dy (kpoint, at (1, ipol), dvkb1)
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do ig = 1, npw
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if (g2kin (ig) < 1.0d-10) then
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gk (1, ig) = 0.d0
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gk (2, ig) = 0.d0
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gk (3, ig) = 0.d0
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else
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gk (1, ig) = gk (1, ig) / sqrt (g2kin (ig) )
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gk (2, ig) = gk (2, ig) / sqrt (g2kin (ig) )
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gk (3, ig) = gk (3, ig) / sqrt (g2kin (ig) )
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endif
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enddo
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jkb = 0
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do nt = 1, ntyp
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do na = 1, nat
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if (nt == ityp (na)) then
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do ikb = 1, nh (nt)
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jkb = jkb + 1
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do ig = 1, npw
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work (ig,jkb) = dvkb1 (ig, jkb) + dvkb (ig, jkb) * &
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(at (1, ipol) * gk (1, ig) + &
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at (2, ipol) * gk (2, ig) + &
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at (3, ipol) * gk (3, ig) )
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enddo
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enddo
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endif
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enddo
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enddo
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call ccalbec (nkb, npwx, npw, nbnd, becp2, work, evc)
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ijkb0 = 0
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do nt = 1, ntyp
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do na = 1, nat
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if (nt == ityp (na)) then
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do ih = 1, nh (nt)
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ikb = ijkb0 + ih
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ps(:,:)=(0.d0,0.d0)
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do jh = 1, nh (nt)
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jkb = ijkb0 + jh
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do ibnd = 1, nbnd_occ (kpoint)
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ps (1, ibnd) = ps(1,ibnd)+ becp2(jkb,ibnd)* &
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(0.d0,-1.d0)*(deeq(ih,jh,na,current_spin) &
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-et(ibnd,kpoint)*qq(ih,jh,nt))
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ps (2, ibnd) = ps(2,ibnd) +becp1(jkb,ibnd,kpoint) * &
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(0.d0,-1.d0)*(deeq(ih,jh,na,current_spin)&
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-et(ibnd,kpoint)*qq(ih,jh,nt))
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enddo
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enddo
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do ibnd = 1, nbnd_occ (kpoint)
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call ZAXPY(npw,ps(1,ibnd),vkb(1,ikb),1,dpsi(1,ibnd),1)
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call ZAXPY(npw,ps(2,ibnd),work(1,ikb),1,dpsi(1,ibnd),1)
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enddo
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enddo
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ijkb0=ijkb0+nh(nt)
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end if
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end do
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end do
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if (jkb /= nkb) call errore ('dvpsi_e', 'unexpected error', 1)
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!
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! orthogonalize dpsi to the valence subspace
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!
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do ibnd = 1, nbnd_occ (kpoint)
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work (:,1) = (0.d0, 0.d0)
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do jbnd = 1, nbnd_occ (kpoint)
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ps (1, jbnd) = - ZDOTC(npw,evc(1,jbnd),1,dpsi(1, ibnd),1)
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enddo
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#ifdef __PARA
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call reduce (4 * nbnd, ps)
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#endif
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do jbnd = 1, nbnd_occ (kpoint)
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call ZAXPY (npw, ps (1, jbnd), evc (1, jbnd), 1, work, 1)
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enddo
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call ccalbec (nkb, npwx, npw, 1, becp, vkb, work)
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call s_psi (npwx, npw, 1, work, spsi)
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call DAXPY (2 * npw, 1.0d0, spsi, 1, dpsi (1, ibnd), 1)
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enddo
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!
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! dpsi contains now P^+_c [H-eS,x] psi_v for the three crystal
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! polarizations
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! Now solve the linear systems (H-e_vS)*P_c(x*psi_v)=P_c^+ [H-e_vS,x]*psi_v
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!
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thresh = 1.d-5
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do ibnd = 1, nbnd_occ (kpoint)
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conv_root = .true.
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do ig = 1, npwq
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work (ig,1) = g2kin (ig) * evc (ig, ibnd)
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enddo
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eprec (ibnd) = 1.35d0 * ZDOTC (npwq, evc (1, ibnd), 1, work, 1)
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enddo
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#ifdef __PARA
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call reduce (nbnd_occ (kpoint), eprec)
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#endif
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do ibnd = 1, nbnd_occ (kpoint)
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do ig = 1, npwq
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h_diag (ig, ibnd) = 1.d0 / max (1.0d0, g2kin (ig) / eprec (ibnd) )
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enddo
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enddo
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!
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call cgsolve_all (ch_psi_all, cg_psi, et (1, kpoint), dpsi, dvpsi, &
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h_diag, npwx, npw, thresh, kpoint, lter, conv_root, anorm, &
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nbnd_occ (kpoint) )
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if (.not.conv_root) WRITE( stdout, '(5x,"kpoint",i4," ibnd",i4, &
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& " linter: root not converged ",e10.3)') &
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kpoint, ibnd, anorm
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#ifdef FLUSH
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call flush (6)
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#endif
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!
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! we have now obtained P_c x |psi>.
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! In the case of USPP this quantity is needed for the Born
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! effective charges, so we save it to disc
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!
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! In the US case we obtain P_c x |psi>, but we need P_c^+ x | psi>,
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! therefore we apply S again, and then subtract the additional term
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! furthermore we add the term due to dipole of the augmentation charges.
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!
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if (okvan) then
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!
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! for effective charges
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!
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nrec = (ipol - 1) * nksq + kpoint
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call davcio (dvpsi, lrcom, iucom, nrec, 1)
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!
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call ccalbec(nkb,npwx,npw,nbnd,becp,vkb,dvpsi)
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call s_psi(npwx,npw,nbnd,dvpsi,spsi)
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call DCOPY(2*npwx*nbnd,spsi,1,dvpsi,1)
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call adddvepsi_us(becp2,ipol,kpoint)
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endif
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if (nkb > 0) deallocate (dvkb1, dvkb, becp2)
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deallocate (eprec)
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deallocate (spsi)
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deallocate (ps)
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deallocate (h_diag)
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deallocate (gk)
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deallocate (work)
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nrec = (ipol - 1)*nksq + kpoint
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call davcio(dvpsi, lrebar, iuebar, nrec, 1)
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this_pcxpsi_is_on_file(kpoint,ipol) = .true.
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call stop_clock ('dvpsi_e')
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return
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end subroutine dvpsi_e
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