mirror of https://gitlab.com/QEF/q-e.git
268 lines
8.6 KiB
Fortran
268 lines
8.6 KiB
Fortran
!
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! Copyright (C) 2001-2007 Quantum ESPRESSO 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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subroutine add_for_charges (ik, uact)
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!----------===============-----------------------------------------------
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!
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! This subroutine calculates dS/du P_c [x, H-eS] |psi>
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!
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USE kinds, only : DP
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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USE cell_base, ONLY : tpiba
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USE gvect, ONLY : g
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USE lsda_mod, ONLY: lsda, current_spin, isk
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USE klist, ONLY : xk, ngk, igk_k
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USE spin_orb, ONLY : lspinorb
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USE uspp, ONLY : nkb, qq_nt, qq_so, vkb
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USE wvfct, ONLY : npwx, nbnd
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USE becmod, ONLY: calbec, bec_type, allocate_bec_type, deallocate_bec_type
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USE noncollin_module, ONLY : noncolin, npol
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USE uspp_param, only: nh
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USE eqv, ONLY : dvpsi, dpsi
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USE control_lr, ONLY : lgamma
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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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integer :: ik, mode
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! input: the k point
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! input: the actual perturbation
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complex(DP) :: uact (3 * nat)
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! input: the pattern of displacements
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!
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! And the local variables
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!
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integer :: na, nb, mu, nu, ikk, ikq, ig, igg, nt, ibnd, ijkb0, &
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ikb, jkb, ih, jh, ipol, is, js, ijs, npw
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! counter on atoms
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! counter on modes
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! the point k
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! the point k+q
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! counter on G vectors
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! auxiliary counter on G vectors
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! counter on atomic types
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! counter on bands
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! auxiliary variable for counting
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! counter on becp functions
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! counter on becp functions
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! counter on n index
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! counter on m index
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! counter on polarizations
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real(DP), parameter :: eps = 1.d-12
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complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), aux (:)
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complex(DP), allocatable :: ps1_nc (:,:,:), ps2_nc (:,:,:,:)
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! the scalar product
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! the scalar product
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! a mesh space for psi
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TYPE(bec_type) :: bedp, alphapp(3)
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complex(DP), allocatable :: aux1(:,:)
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logical :: ok
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! used to save time
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allocate (aux ( npwx))
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allocate (aux1( npwx*npol, nbnd))
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CALL allocate_bec_type(nkb,nbnd,bedp)
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DO ipol=1,3
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CALL allocate_bec_type(nkb,nbnd,alphapp(ipol))
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ENDDO
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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, nbnd , 3))
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ELSE
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allocate (ps1 ( nkb , nbnd))
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allocate (ps2 ( nkb , nbnd , 3))
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ENDIF
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if (lgamma) then
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ikk = ik
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ikq = ik
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npw =ngk(ik)
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else
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call infomsg ('add_for_charges', 'called for lgamma .eq. false')
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endif
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if (lsda) current_spin = isk (ikk)
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!
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! we first compute the coefficients of the vectors
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!
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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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bedp%nc = (0.d0,0.d0)
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DO ipol=1,3
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alphapp(ipol)%nc = (0.d0,0.d0)
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END DO
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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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bedp%k = (0.d0,0.d0)
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DO ipol=1,3
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alphapp(ipol)%k = (0.d0,0.d0)
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END DO
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endif
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aux1 = (0.d0, 0.d0)
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!
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! first we calculate the products of the beta functions with dpsi
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!
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CALL calbec (npw, vkb, dpsi, bedp)
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do ipol = 1, 3
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aux1=(0.d0,0.d0)
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do ibnd = 1, nbnd
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do ig = 1, npw
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aux1 (ig, ibnd) = dpsi(ig,ibnd) * &
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tpiba * (0.d0,1.d0) * &
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( xk(ipol,ikk) + g(ipol,igk_k(ig,ikk)) )
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enddo
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if (noncolin) then
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do ig = 1, npw
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aux1 (ig+npwx, ibnd) = dpsi(ig+npwx,ibnd) * &
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tpiba * (0.d0,1.d0) * &
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( xk(ipol,ikk) + g(ipol,igk_k(ig,ikk)) )
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enddo
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endif
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enddo
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CALL calbec ( npw, vkb, aux1, alphapp(ipol) )
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enddo
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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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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
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if (noncolin) then
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if (lspinorb) then
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ijs=0
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DO is=1,npol
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DO js=1,npol
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ijs=ijs+1
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ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+&
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(qq_so (ih, jh, ijs, nt) * &
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alphapp(ipol)%nc(jkb,js,ibnd))* &
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uact (mu + ipol)
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ps2_nc(ikb,is,ibnd,ipol)= &
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ps2_nc(ikb,is,ibnd,ipol) + &
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(qq_so (ih, jh, ijs, nt) * &
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bedp%nc (jkb, js, ibnd))*(0.d0,-1.d0)* &
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uact (mu + ipol) * tpiba
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ENDDO
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ENDDO
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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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qq_nt (ih, jh, nt) * &
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alphapp(ipol)%nc(jkb, is, ibnd) * &
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uact (mu + ipol)
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ps2_nc(ikb,is,ibnd,ipol)= &
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ps2_nc(ikb,is, ibnd, ipol) + &
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qq_nt (ih, jh, nt) * (0.d0, -1.d0) * &
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bedp%nc (jkb, is, ibnd) * &
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uact (mu + ipol) * tpiba
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end do
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endif
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else
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ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + &
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qq_nt (ih, jh, nt)*alphapp(ipol)%k(jkb, ibnd)* &
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uact (mu + ipol)
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ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + &
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qq_nt (ih, jh, nt) * (0.d0, -1.d0) * &
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bedp%k(jkb, ibnd) *uact (mu + ipol) * tpiba
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endif
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enddo
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enddo
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enddo
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enddo
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endif
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ijkb0 = ijkb0 + nh (nt)
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endif
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enddo
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enddo
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!
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! This term is proportional to beta(k+q+G)
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!
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if (nkb.gt.0) then
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if (noncolin) then
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call zgemm ('N', 'N', npw, nbnd*npol, nkb, &
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(1.d0, 0.d0), vkb, npwx, ps1_nc, nkb, (1.d0, 0.d0) , dvpsi, npwx)
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else
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call zgemm ('N', 'N', npw, nbnd*npol, nkb, &
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(1.d0, 0.d0), vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dvpsi, npwx)
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! dvpsi = matmul(vkb,ps1) + dvpsi
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endif
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endif
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!
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! This term is proportional to (k+q+G)_\alpha*beta(k+q+G)
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!
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do ikb = 1, nkb
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do ipol = 1, 3
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ok = .false.
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do ibnd = 1, nbnd
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if (noncolin) then
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ok = ok .or. (abs (ps2_nc (ikb, 1, ibnd, ipol) ) .gt.eps) &
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.or. (abs (ps2_nc (ikb, 2, ibnd, ipol) ) .gt.eps)
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else
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ok = ok.or. (abs (ps2 (ikb, ibnd, ipol) ) .gt.eps)
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endif
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enddo
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if (ok) then
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do ig = 1, npw
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igg = igk_k (ig,ikq)
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aux (ig) = vkb(ig, ikb) * (xk(ipol, ikq) + g(ipol, igg) )
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enddo
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do ibnd = 1, nbnd
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if (noncolin) then
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do ig = 1, npw
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dvpsi(ig,ibnd)=ps2_nc(ikb,1,ibnd,ipol)*aux(ig)+ &
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dvpsi(ig,ibnd)
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dvpsi(ig+npwx,ibnd)=ps2_nc(ikb,2,ibnd,ipol)*aux(ig)+ &
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dvpsi(ig+npwx,ibnd)
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enddo
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else
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do ig = 1, npw
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dvpsi(ig,ibnd)=ps2(ikb,ibnd,ipol)*aux(ig)+dvpsi(ig,ibnd)
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enddo
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endif
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enddo
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endif
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enddo
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enddo
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!
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! Now dvpsi contains dS/du x |psi>
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!
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deallocate (aux)
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deallocate (aux1)
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IF (noncolin) THEN
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deallocate (ps1_nc)
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deallocate (ps2_nc)
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ELSE
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deallocate (ps1)
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deallocate (ps2)
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END IF
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CALL deallocate_bec_type(bedp)
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DO ipol=1,3
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CALL deallocate_bec_type(alphapp(ipol))
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END DO
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return
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end subroutine add_for_charges
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