mirror of https://gitlab.com/QEF/q-e.git
261 lines
9.4 KiB
Fortran
261 lines
9.4 KiB
Fortran
!
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! Copyright (C) 2001-2008 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 dvqpsi_us_only (ik, uact)
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!----------------------------------------------------------------------
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!
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! This routine calculates dV_bare/dtau * psi for one perturbation
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! with a given q. The displacements are described by a vector uact.
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! The result is stored in dvpsi. The routine is called for each k point
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! and for each pattern u. It computes simultaneously all the bands.
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! This routine implements Eq. B29 of PRB 64, 235118 (2001).
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! Only the contribution of the nonlocal potential is calculated here.
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!
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!
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USE kinds, only : DP
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USE cell_base, ONLY : tpiba
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USE gvect, ONLY : g
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USE klist, ONLY : xk, ngk, igk_k
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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USE lsda_mod, ONLY : lsda, current_spin, isk, nspin
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USE spin_orb, ONLY : lspinorb
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USE wvfct, ONLY : nbnd, npwx, et
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USE noncollin_module, ONLY : noncolin, npol
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USE uspp, ONLY: okvan, nkb, vkb
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USE uspp_param, ONLY: nh, nhm
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USE phus, ONLY : int1, int1_nc, int2, int2_so, alphap
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USE lrus, ONLY : becp1
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USE qpoint, ONLY : ikks, ikqs
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USE eqv, ONLY : dvpsi
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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
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! input: the k point
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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, npwq
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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 (:), deff_nc(:,:,:,:)
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real(DP), allocatable :: deff(:,:,:)
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complex(DP), allocatable :: ps1_nc (:,:,:), ps2_nc (:,:,:,:)
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! work space
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logical :: ok
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call start_clock ('dvqpsi_us_on')
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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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allocate (deff_nc(nhm, nhm, nat, nspin))
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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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allocate (deff(nhm, nhm, nat))
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end if
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allocate (aux ( npwx))
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ikk = ikks(ik)
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ikq = ikqs(ik)
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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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else
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ps1(:,:) = (0.d0, 0.d0)
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ps2(:,:,:) = (0.d0, 0.d0)
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end if
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do ibnd = 1, nbnd
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IF (noncolin) THEN
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CALL compute_deff_nc(deff_nc,et(ibnd,ikk))
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ELSE
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CALL compute_deff(deff,et(ibnd,ikk))
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ENDIF
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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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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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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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IF (noncolin) 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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deff_nc(ih,jh,na,ijs) * &
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alphap(ipol, ik)%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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deff_nc(ih,jh,na,ijs) * &
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becp1(ik)%nc(jkb,js,ibnd) * &
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(0.d0,-1.d0) * uact(mu+ipol) * tpiba
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END DO
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END DO
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ELSE
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ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + &
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deff(ih, jh, na) * &
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alphap(ipol, ik)%k(jkb, ibnd) * uact (mu + ipol)
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ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) +&
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deff(ih,jh,na)*becp1(ik)%k (jkb, ibnd) * &
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(0.0_DP,-1.0_DP) * uact (mu + ipol) * tpiba
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ENDIF
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IF (okvan) THEN
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IF (noncolin) 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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int1_nc(ih,jh,ipol,na,ijs) * &
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becp1(ik)%nc(jkb,js,ibnd)*uact(mu+ipol)
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END DO
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END DO
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ELSE
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ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + &
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(int1 (ih, jh, ipol,na, current_spin) * &
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becp1(ik)%k (jkb, ibnd) ) * uact (mu +ipol)
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END IF
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END IF
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END IF ! uact>0
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if (okvan) then
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do nb = 1, nat
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nu = 3 * (nb - 1)
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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)= &
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ps1_nc(ikb,is,ibnd)+ &
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int2_so(ih,jh,ipol,nb,na,ijs)* &
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becp1(ik)%nc(jkb,js,ibnd)*uact(nu+ipol)
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END DO
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END DO
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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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int2(ih,jh,ipol,nb,na) * &
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becp1(ik)%nc(jkb,is,ibnd)*uact(nu+ipol)
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END DO
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END IF
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ELSE
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ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + &
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(int2 (ih, jh, ipol, nb, na) * &
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becp1(ik)%k (jkb, ibnd) ) * uact (nu + ipol)
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END IF
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enddo
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endif ! okvan
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enddo ! ipol
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enddo ! jh
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enddo ! ih
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ijkb0 = ijkb0 + nh (nt)
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endif
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enddo ! na
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enddo ! nt
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enddo ! nbnd
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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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npwq = ngk(ikq)
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if (nkb.gt.0) then
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if (noncolin) then
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call zgemm ('N', 'N', npwq, 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', npwq, nbnd, nkb, &
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(1.d0, 0.d0) , vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dvpsi, npwx)
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end if
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end if
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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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IF (noncolin) THEN
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do ibnd = 1, nbnd
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ok = ok.or.(abs (ps2_nc (ikb, 1, ibnd, ipol) ).gt.eps).or. &
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(abs (ps2_nc (ikb, 2, ibnd, ipol) ).gt.eps)
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end do
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ELSE
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do ibnd = 1, nbnd
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ok = ok.or. (abs (ps2 (ikb, ibnd, ipol) ) .gt.eps)
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enddo
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ENDIF
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if (ok) then
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do ig = 1, npwq
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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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call zaxpy(npwq,ps2_nc(ikb,1,ibnd,ipol),aux,1,dvpsi(1,ibnd),1)
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call zaxpy(npwq,ps2_nc(ikb,2,ibnd,ipol),aux,1, &
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dvpsi(1+npwx,ibnd),1)
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ELSE
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call zaxpy (npwq, ps2(ikb,ibnd,ipol), aux, 1, dvpsi(1,ibnd), 1)
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END IF
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enddo
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endif
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enddo
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enddo
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deallocate (aux)
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IF (noncolin) THEN
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deallocate (ps2_nc)
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deallocate (ps1_nc)
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deallocate (deff_nc)
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ELSE
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deallocate (ps2)
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deallocate (ps1)
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deallocate (deff)
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END IF
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call stop_clock ('dvqpsi_us_on')
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return
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end subroutine dvqpsi_us_only
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