mirror of https://gitlab.com/QEF/q-e.git
257 lines
10 KiB
Fortran
257 lines
10 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 drhodvnl (ik, ikk, nper, nu_i0, wdyn, dbecq, dalpq)
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!-----------------------------------------------------------------------
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!
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! This subroutine computes the electronic term 2 <dpsi|dv-e ds|psi> of
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! the dynamical matrix. It can be used both for KB and for US
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! pseudopotentials. All the nonlocal (and overlap matrix) terms
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! are computed here. The contribution of the local potential is not
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! computed here. This routine must be called for each k point and
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! accumulates in wdyn the contribution of each k point.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ntyp => nsp, ityp
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USE noncollin_module, ONLY : noncolin, npol
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USE uspp, ONLY : okvan, nkb
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USE uspp_param,ONLY : nh, nhm
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USE becmod, ONLY : bec_type
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USE wvfct, ONLY : nbnd, et
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USE klist, ONLY : wk
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USE lsda_mod, ONLY : current_spin, nspin
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USE spin_orb, ONLY : lspinorb
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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 mp_bands, ONLY: intra_bgrp_comm
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USE mp, ONLY: mp_sum
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implicit none
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integer :: ik, ikk, nper, nu_i0
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! input: the current k point
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! input: the number of perturbations
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! input: the initial mode
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TYPE(bec_type) :: dbecq(nper), dalpq(3,nper)
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! input: the becp with psi_{k+q}
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! input: the alphap with psi_{k}
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complex(DP) :: wdyn (3 * nat, 3 * nat)
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! output: the term of the dynamical matryx
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complex(DP) :: ps, ps_nc(npol), dynwrk (3 * nat, 3 * nat)
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! dynamical matrix
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complex(DP) , allocatable :: ps1 (:,:), ps2 (:,:,:)
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complex(DP) , allocatable :: ps1_nc (:,:,:), ps2_nc (:,:,:,:), &
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deff_nc(:,:,:,:)
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real(DP), allocatable :: deff(:,:,:)
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integer :: ibnd, ijkb0, ijkb0b, ih, jh, ikb, jkb, ipol, &
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startb, lastb, iper, na, nb, nt, ntb, mu, nu, is, js, ijs
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! counters
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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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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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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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ps1 = (0.d0, 0.d0)
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ps2 = (0.d0, 0.d0)
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END IF
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dynwrk (:, :) = (0.d0, 0.d0)
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call divide (intra_bgrp_comm, nbnd, startb, lastb)
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!
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! Here we prepare the two terms
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!
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do ibnd = startb, lastb
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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) == nt) 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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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) * becp1(ik)%nc(jkb,js,ibnd)
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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)*becp1(ik)%k(jkb,ibnd)
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END IF
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do ipol = 1, 3
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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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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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alphap(ipol,ik)%nc(jkb,js,ibnd)
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END DO
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END DO
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ELSE
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ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + &
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deff(ih,jh,na) * alphap(ipol,ik)%k(jkb,ibnd)
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END IF
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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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ps2_nc (ikb, is, ibnd, ipol) = &
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ps2_nc (ikb, is, ibnd, ipol) + &
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int1_nc(ih, jh, ipol, na, ijs) * &
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becp1(ik)%nc (jkb, js, ibnd)
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END DO
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END DO
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ELSE
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ps2 (ikb, ibnd, ipol) = &
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ps2 (ikb, ibnd, ipol) + &
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int1 (ih, jh, ipol, na, current_spin) * &
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becp1(ik)%k (jkb, ibnd)
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END IF
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END IF
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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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! Here starts the loop on the atoms (rows)
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!
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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) == nt) then
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do ipol = 1, 3
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mu = 3 * (na - 1) + ipol
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do ibnd = startb, lastb
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do ih = 1, nh (nt)
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ikb = ijkb0 + ih
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do iper = 1, nper
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nu = nu_i0 + iper
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IF (noncolin) THEN
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DO is=1, npol
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dynwrk (nu, mu) = dynwrk (nu, mu) +2.d0*wk(ikk)* &
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(ps2_nc(ikb,is,ibnd,ipol)* &
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CONJG(dbecq(iper)%nc(ikb,is,ibnd))+ &
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ps1_nc(ikb,is,ibnd)*CONJG( &
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dalpq(ipol,iper)%nc(ikb,is,ibnd)) )
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END DO
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ELSE
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dynwrk (nu, mu) = dynwrk (nu, mu) + &
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2.d0 * wk (ikk) * (ps2 (ikb, ibnd, ipol) * &
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CONJG(dbecq(iper)%k(ikb, ibnd) ) + &
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ps1(ikb,ibnd) * CONJG(dalpq(ipol,iper)%k(ikb,ibnd)))
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END IF
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enddo
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enddo
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if (okvan) then
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ijkb0b = 0
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do ntb = 1, ntyp
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do nb = 1, nat
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if (ityp (nb) == ntb) then
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do ih = 1, nh (ntb)
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ikb = ijkb0b + ih
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IF (noncolin) THEN
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ps_nc = (0.d0, 0.d0)
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ELSE
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ps = (0.d0, 0.d0)
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END IF
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do jh = 1, nh (ntb)
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jkb = ijkb0b + jh
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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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ps_nc(is)=ps_nc(is)+ &
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int2_so(ih,jh,ipol,na,nb,ijs)*&
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becp1(ik)%nc(jkb, js, ibnd)
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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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ps_nc(is)=ps_nc(is)+ &
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int2(ih,jh,ipol,na,nb)*&
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becp1(ik)%nc(jkb, is, ibnd)
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END DO
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END IF
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ELSE
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ps = ps + int2 (ih, jh, ipol, na, nb) * &
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becp1(ik)%k (jkb, ibnd)
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ENDIF
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enddo
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do iper = 1, nper
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nu = nu_i0 + iper
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IF (noncolin) THEN
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DO is=1, npol
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dynwrk (nu, mu) = dynwrk (nu, mu) + &
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2.d0 * wk (ikk) * ps_nc(is) * &
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CONJG(dbecq(iper)%nc(ikb, is, ibnd))
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END DO
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ELSE
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dynwrk (nu, mu) = dynwrk (nu, mu) + &
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2.d0 * wk (ikk) * ps * &
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CONJG(dbecq(iper)%k(ikb,ibnd) )
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END IF
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enddo
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enddo
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ijkb0b = ijkb0b + nh (ntb)
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endif
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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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ijkb0 = ijkb0 + nh (nt)
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endif
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enddo
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enddo
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call mp_sum ( dynwrk, intra_bgrp_comm )
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wdyn (:,:) = wdyn (:,:) + dynwrk (:,:)
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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 (deff)
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END IF
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return
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end subroutine drhodvnl
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