2007-10-09 00:17:11 +08:00
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!
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2009-08-03 17:19:02 +08:00
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! Copyright (C) 2001-2007 Quantum ESPRESSO group
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2005-03-21 22:01:19 +08:00
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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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2003-10-16 22:39:25 +08:00
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!--------------------------------------------------------------------------
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2003-10-24 23:57:43 +08:00
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subroutine add_dkmds(kpoint, uact, jpol, dvkb)
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2004-05-12 05:08:21 +08:00
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!--------=========-------------------------------------------------------
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!
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! This subroutine adds to dvpsi the terms which depend on the augmentation
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2007-10-09 00:17:11 +08:00
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! charge. It assumes that the variable dpqq, has been set. In the noncollinear
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! and spin_orbit case the variable dpqq_so must be set.
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2004-05-12 05:08:21 +08:00
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!
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2003-10-16 22:39:25 +08:00
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2008-08-24 01:55:06 +08:00
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USE kinds, ONLY : DP
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USE cell_base, ONLY : at, tpiba
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USE gvect, ONLY : g
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USE lsda_mod, ONLY: lsda, current_spin, isk, nspin
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USE klist, ONLY : xk
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USE spin_orb, ONLY : lspinorb
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USE uspp, ONLY : nkb, qq, qq_so, vkb
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USE wvfct, ONLY : npwx, npw, nbnd, igk
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2004-06-12 21:44:18 +08:00
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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2007-10-09 00:17:11 +08:00
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USE noncollin_module, ONLY : noncolin, npol
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2003-11-09 18:42:50 +08:00
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USE wavefunctions_module, ONLY : evc
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2004-06-01 01:55:33 +08:00
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USE uspp_param, only: nh
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2007-12-19 06:31:46 +08:00
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USE becmod, ONLY: calbec
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2009-02-02 18:52:58 +08:00
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USE qpoint, ONLY : igkq, npwq
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2009-09-21 21:38:34 +08:00
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USE phus, ONLY : becp1, alphap, alphap_nc, dpqq, dpqq_so
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2009-02-02 18:52:58 +08:00
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USE control_ph, ONLY : nbnd_occ
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USE eqv, ONLY : dvpsi
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2004-05-12 05:08:21 +08:00
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2003-10-16 22:39:25 +08:00
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implicit none
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integer, intent(in) :: kpoint, jpol
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complex(DP), intent(in) :: uact (3 * nat)
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complex(DP), intent(in) :: dvkb (npwx,nkb,3)
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2003-10-16 22:39:25 +08:00
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2005-08-28 22:09:42 +08:00
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real(DP), parameter :: eps = 1.d-12
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2003-10-16 22:39:25 +08:00
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integer :: ipol, ijkb0, nt, na, ih, jh, ikb, jkb, ibnd, ig, igg, mu
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logical :: ok
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2005-08-28 22:09:42 +08:00
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complex(DP), allocatable :: ps1(:,:), ps2(:,:,:)
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complex(DP), allocatable :: ps1_nc(:,:,:), ps2_nc(:,:,:,:)
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complex(DP), allocatable :: alphadk(:,:,:), becp2(:,:)
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complex(DP), allocatable :: alphadk_nc(:,:,:,:), becp2_nc(:,:,:)
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complex(DP), allocatable :: aux(:), aux1(:,:)
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2007-10-09 00:17:11 +08:00
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integer :: i,j,is
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2004-05-12 05:08:21 +08:00
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2003-10-24 23:57:43 +08:00
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#ifdef TIMING_ADD_DKMDS
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call start_clock('add_dkmds')
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call start_clock('add_dkmds2')
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#endif
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2003-10-16 22:39:25 +08:00
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allocate(aux(npwx))
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2007-10-09 00:17:11 +08:00
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allocate(aux1(npwx*npol,nbnd))
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if (nkb.gt.0) then
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if (noncolin) then
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allocate (ps1_nc(nkb,npol,nbnd))
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allocate (ps2_nc(nkb,npol,3,nbnd))
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allocate (alphadk_nc(nkb,npol,nbnd,3))
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allocate (becp2_nc(nkb,npol,nbnd))
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else
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allocate (ps1(nkb,nbnd))
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allocate (ps2(nkb,3,nbnd))
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allocate (alphadk(nkb,nbnd,3))
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allocate (becp2(nkb,nbnd))
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end if
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2003-10-16 22:39:25 +08:00
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end if
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2007-10-09 00:17:11 +08:00
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if (noncolin) then
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ps1_nc = (0.d0, 0.d0)
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ps2_nc = (0.d0, 0.d0)
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else
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ps1 = (0.d0, 0.d0)
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ps2 = (0.d0, 0.d0)
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endif
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2004-05-12 05:08:21 +08:00
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!
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! First we calculate the alphadk = <d/dk d/du beta|psi>
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! and becp2 = < d/dk beta | psi>
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!
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2003-10-16 22:39:25 +08:00
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if (lsda) current_spin = isk (kpoint)
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2007-10-09 00:17:11 +08:00
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if (noncolin) then
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2007-12-19 06:31:46 +08:00
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call calbec (npw, dvkb(:,:,jpol), evc, becp2_nc)
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2007-10-09 00:17:11 +08:00
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else
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call calbec (npw, dvkb(:,:,jpol), evc, becp2)
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2007-10-09 00:17:11 +08:00
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endif
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2003-10-16 22:39:25 +08:00
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2003-10-24 23:57:43 +08:00
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#ifdef TIMING_ADD_DKMDS
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call stop_clock('add_dkmds2')
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call start_clock('add_dkmds3')
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#endif
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2004-05-12 05:08:21 +08:00
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2003-10-16 22:39:25 +08:00
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do ipol = 1, 3
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do ibnd = 1, nbnd
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do ig = 1, npw
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2004-05-12 05:08:21 +08:00
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aux1 (ig, ibnd) = evc(ig,ibnd) * tpiba * (0.d0,1.d0) * &
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( xk(ipol,kpoint) + g(ipol,igk(ig)) )
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enddo
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2007-10-09 00:17:11 +08:00
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if (noncolin) then
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do ig = 1, npw
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aux1 (ig+npwx, ibnd) = evc(ig+npwx,ibnd)*tpiba*(0.d0,1.d0) * &
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( xk(ipol,kpoint) + g(ipol,igk(ig)) )
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enddo
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endif
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enddo
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2007-10-09 00:17:11 +08:00
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if (noncolin) then
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2007-12-19 06:31:46 +08:00
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call calbec(npw, dvkb(:,:,jpol), aux1, alphadk_nc(:,:,:,ipol))
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2007-10-09 00:17:11 +08:00
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else
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2007-12-19 06:31:46 +08:00
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call calbec(npw, dvkb(:,:,jpol), aux1, alphadk(:,:,ipol))
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endif
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2003-10-16 22:39:25 +08:00
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enddo
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2003-10-24 23:57:43 +08:00
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#ifdef TIMING_ADD_DKMDS
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call stop_clock('add_dkmds3')
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call start_clock('add_dkmds4')
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#endif
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2003-10-16 22:39:25 +08:00
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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 (ityp(na).eq.nt) then
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mu = 3 * (na - 1)
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2003-10-24 23:57:43 +08:00
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if ( abs (uact (mu + 1) ) + &
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abs (uact (mu + 2) ) + &
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abs (uact (mu + 3) ) > eps) 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 ipol = 1, 3
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do ibnd=1, nbnd_occ(kpoint)
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2003-10-16 22:39:25 +08:00
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!
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! first we calculate the part coming from the
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! overlapp matrix S
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!
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2007-10-09 00:17:11 +08:00
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if (noncolin) then
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if (lspinorb) then
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ps1_nc (ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + &
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(qq_so(ih,jh,1,nt)* &
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alphadk_nc(jkb, 1, ibnd, ipol) + &
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qq_so(ih,jh,2,nt)* &
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alphadk_nc(jkb, 2, ibnd, ipol) )* &
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(0.d0,1.d0)*uact (mu + ipol)
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ps1_nc (ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + &
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(qq_so(ih,jh,3,nt)* &
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alphadk_nc(jkb, 1, ibnd, ipol) + &
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qq_so(ih,jh,4,nt)* &
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alphadk_nc(jkb, 2, ibnd, ipol) )* &
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(0.d0,1.d0)*uact (mu + ipol)
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ps2_nc(ikb,1,ipol,ibnd)= &
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ps2_nc(ikb,1,ipol,ibnd)+ &
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(qq_so(ih,jh,1,nt)*becp2_nc(jkb,1,ibnd)+ &
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qq_so(ih,jh,2,nt)*becp2_nc(jkb,2,ibnd))* &
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uact (mu + ipol) * tpiba
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ps2_nc(ikb,2,ipol,ibnd)= &
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ps2_nc(ikb,2,ipol,ibnd)+ &
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(qq_so(ih,jh,3,nt)*becp2_nc(jkb,1,ibnd)+ &
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qq_so(ih,jh,4,nt)*becp2_nc(jkb,2,ibnd))* &
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uact (mu + ipol) * tpiba
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!
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! second part
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!
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ps1_nc(ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + &
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(dpqq_so(ih,jh,1,jpol,nt)* &
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2007-10-09 00:17:11 +08:00
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alphap_nc(jkb, 1, ibnd, ipol, kpoint)+ &
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2009-10-20 14:18:03 +08:00
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dpqq_so(ih,jh,2,jpol,nt)* &
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2007-10-09 00:17:11 +08:00
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alphap_nc(jkb, 2, ibnd, ipol, kpoint) )*&
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uact (mu + ipol)
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ps1_nc(ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + &
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2009-10-20 14:18:03 +08:00
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(dpqq_so(ih,jh,3,jpol,nt)* &
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2007-10-09 00:17:11 +08:00
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alphap_nc(jkb, 1, ibnd, ipol, kpoint)+ &
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2009-10-20 14:18:03 +08:00
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dpqq_so(ih,jh,4,jpol,nt)* &
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2007-10-09 00:17:11 +08:00
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alphap_nc(jkb, 2, ibnd, ipol, kpoint) )*&
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uact (mu + ipol)
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ps2_nc(ikb,1,ipol,ibnd)= &
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ps2_nc(ikb,1,ipol,ibnd) + &
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2009-10-20 14:18:03 +08:00
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(dpqq_so(ih,jh,1,jpol,nt)* &
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2009-09-21 21:38:34 +08:00
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becp1(kpoint)%nc(jkb,1,ibnd)+ &
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2009-10-20 14:18:03 +08:00
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dpqq_so(ih,jh,2,jpol,nt)* &
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2009-09-21 21:38:34 +08:00
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becp1(kpoint)%nc(jkb,2,ibnd))* &
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2007-10-09 00:17:11 +08:00
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(0.d0,-1.d0)*uact(mu+ipol)*tpiba
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ps2_nc(ikb,2,ipol,ibnd)= &
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ps2_nc(ikb,2,ipol,ibnd) + &
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(dpqq_so(ih,jh,3,jpol,nt)* &
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2009-09-21 21:38:34 +08:00
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becp1(kpoint)%nc(jkb,1,ibnd)+ &
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2009-10-20 14:18:03 +08:00
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dpqq_so(ih,jh,4,jpol,nt)* &
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2009-09-21 21:38:34 +08:00
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becp1(kpoint)%nc(jkb,2,ibnd))* &
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2007-10-09 00:17:11 +08:00
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(0.d0,-1.d0)*uact(mu+ipol)*tpiba
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else
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do is=1,npol
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ps1_nc (ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+ &
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(0.d0,1.d0) * qq (ih, jh, nt) * &
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alphadk_nc(jkb, is, ibnd, ipol) * &
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uact (mu + ipol)
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ps2_nc(ikb,is,ipol,ibnd)= &
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ps2_nc(ikb,is,ipol,ibnd)+ &
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qq(ih,jh,nt)*becp2_nc(jkb, is, ibnd)* &
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uact (mu + ipol) * tpiba
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ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + &
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2009-10-20 14:18:03 +08:00
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dpqq(ih,jh,jpol,nt) * &
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2007-10-09 00:17:11 +08:00
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alphap_nc(jkb, is, ibnd, ipol, kpoint)* &
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uact (mu + ipol)
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ps2_nc(ikb,is,ipol,ibnd)= &
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ps2_nc(ikb,is,ipol,ibnd) + &
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2009-10-20 14:18:03 +08:00
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dpqq(ih,jh,jpol,nt)*(0.d0,-1.d0)* &
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2009-09-21 21:38:34 +08:00
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becp1(kpoint)%nc(jkb, is, ibnd)* &
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2007-10-09 00:17:11 +08:00
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uact (mu + ipol) * tpiba
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enddo
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endif
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else
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ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + &
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(0.d0,1.d0) * qq (ih, jh, nt) * &
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alphadk(jkb, ibnd, ipol) * &
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uact (mu + ipol)
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ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + &
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qq (ih, jh, nt) * &
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becp2(jkb, ibnd) * &
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uact (mu + ipol) * tpiba
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2003-10-16 22:39:25 +08:00
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!
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! and here the part of the matrix K(r)
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!
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2007-10-09 00:17:11 +08:00
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ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + &
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2009-10-20 14:18:03 +08:00
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dpqq(ih,jh,jpol,nt) * &
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2007-10-09 00:17:11 +08:00
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alphap(jkb, ibnd, ipol, kpoint) * &
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uact (mu + ipol)
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ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + &
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2009-10-20 14:18:03 +08:00
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dpqq(ih,jh,jpol,nt)*(0.d0,-1.d0)* &
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2009-09-21 21:38:34 +08:00
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becp1(kpoint)%k(jkb, ibnd) * &
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2007-10-09 00:17:11 +08:00
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uact (mu + ipol) * tpiba
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endif
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2003-10-24 23:57:43 +08:00
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enddo
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2003-10-16 22:39:25 +08:00
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enddo
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|
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enddo
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|
|
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enddo
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2003-10-24 23:57:43 +08:00
|
|
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endif
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2003-10-16 22:39:25 +08:00
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ijkb0=ijkb0+nh(nt)
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|
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endif
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enddo
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enddo
|
2003-10-24 23:57:43 +08:00
|
|
|
#ifdef TIMING_ADD_DKMDS
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|
|
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|
call stop_clock('add_dkmds4')
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|
|
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call start_clock('add_dkmds5')
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|
|
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#endif
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2003-10-16 22:39:25 +08:00
|
|
|
!
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|
|
|
|
! This term is proportional to beta(k+q+G)
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|
|
|
|
!
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2007-10-09 00:17:11 +08:00
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if (nkb.gt.0) then
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|
|
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if (noncolin) then
|
2009-08-03 17:19:02 +08:00
|
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|
call zgemm ('N', 'N', npwq, nbnd*npol, nkb, &
|
2007-10-09 00:17:11 +08:00
|
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|
(1.d0, 0.d0), vkb, npwx, ps1_nc, nkb, (1.d0, 0.d0) , dvpsi, npwx)
|
|
|
|
|
else
|
2009-08-03 17:19:02 +08:00
|
|
|
call zgemm ('N', 'N', npwq, nbnd*npol, nkb, &
|
2007-12-04 17:36:49 +08:00
|
|
|
(1.d0, 0.d0), vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dvpsi, npwx)
|
|
|
|
|
! dvpsi = matmul(vkb, ps1) + dvpsi
|
2007-10-09 00:17:11 +08:00
|
|
|
endif
|
|
|
|
|
endif
|
2003-10-24 23:57:43 +08:00
|
|
|
#ifdef TIMING_ADD_DKMDS
|
|
|
|
|
call stop_clock('add_dkmds5')
|
|
|
|
|
call start_clock('add_dkmds6')
|
|
|
|
|
#endif
|
2003-10-16 22:39:25 +08:00
|
|
|
!
|
|
|
|
|
! This term is proportional to (k+q+G)_\alpha*beta(k+q+G)
|
|
|
|
|
!
|
|
|
|
|
do ikb = 1, nkb
|
|
|
|
|
do ipol = 1, 3
|
|
|
|
|
ok = .false.
|
|
|
|
|
do ibnd = 1, nbnd
|
2007-10-09 00:17:11 +08:00
|
|
|
if (noncolin) then
|
|
|
|
|
ok = ok .or. (abs(ps2_nc(ikb,1,ipol,ibnd)).gt.eps ) &
|
|
|
|
|
.or. (abs(ps2_nc(ikb,2,ipol,ibnd)).gt.eps )
|
|
|
|
|
else
|
|
|
|
|
ok = ok.or. (abs (ps2 (ikb, ipol, ibnd)).gt.eps )
|
|
|
|
|
endif
|
2003-10-16 22:39:25 +08:00
|
|
|
enddo
|
|
|
|
|
if (ok) then
|
|
|
|
|
do ig = 1, npw
|
|
|
|
|
igg = igkq (ig)
|
|
|
|
|
aux (ig) = vkb(ig, ikb) * (xk(ipol, kpoint) + g(ipol, igg) )
|
|
|
|
|
enddo
|
|
|
|
|
do ibnd = 1, nbnd
|
2007-10-09 00:17:11 +08:00
|
|
|
if (noncolin) then
|
|
|
|
|
dvpsi(1:npw,ibnd) = ps2_nc(ikb,1,ipol,ibnd) * aux(1:npw) + &
|
|
|
|
|
dvpsi(1:npw,ibnd)
|
|
|
|
|
dvpsi(npwx+1:npwx+npw,ibnd)=ps2_nc(ikb,2,ipol,ibnd) &
|
|
|
|
|
* aux(1:npw)+dvpsi(npwx+1:npwx+npw,ibnd)
|
|
|
|
|
else
|
|
|
|
|
dvpsi(1:npw,ibnd) = ps2(ikb,ipol,ibnd) * aux(1:npw) + &
|
|
|
|
|
dvpsi(1:npw,ibnd)
|
|
|
|
|
endif
|
2003-10-16 22:39:25 +08:00
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
deallocate (aux)
|
|
|
|
|
deallocate(aux1)
|
2007-10-09 00:17:11 +08:00
|
|
|
if (noncolin) then
|
|
|
|
|
if (allocated(ps1_nc)) deallocate(ps1_nc)
|
|
|
|
|
if (allocated(ps2_nc)) deallocate(ps2_nc)
|
|
|
|
|
if (allocated(alphadk_nc)) deallocate (alphadk_nc)
|
|
|
|
|
if (allocated(becp2_nc)) deallocate (becp2_nc)
|
|
|
|
|
else
|
|
|
|
|
if (allocated(ps1)) deallocate(ps1)
|
|
|
|
|
if (allocated(ps2)) deallocate(ps2)
|
|
|
|
|
if (allocated(alphadk)) deallocate (alphadk)
|
|
|
|
|
if (allocated(becp2)) deallocate (becp2)
|
|
|
|
|
end if
|
2003-10-16 22:39:25 +08:00
|
|
|
|
2003-10-24 23:57:43 +08:00
|
|
|
#ifdef TIMING_ADD_DKMDS
|
|
|
|
|
call stop_clock('add_dkmds6')
|
|
|
|
|
call stop_clock('add_dkmds')
|
|
|
|
|
#endif
|
2003-10-16 22:39:25 +08:00
|
|
|
return
|
|
|
|
|
|
|
|
|
|
end subroutine add_dkmds
|
