mirror of https://gitlab.com/QEF/q-e.git
291 lines
13 KiB
Fortran
291 lines
13 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 routine compute the term of the dynamical matrix due to
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! the orthogonality constraint. Only the part which is due to
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! the nonlocal terms is computed here
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!
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#include "f_defs.h"
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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, qq, qq_so, deeq, deeq_nc
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USE uspp_param,ONLY : nh
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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
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USE spin_orb, ONLY : lspinorb
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USE phus, ONLY : int1, int1_nc, int2, int2_so, becp1, becp1_nc, &
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alphap, alphap_nc
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USE mp_global, ONLY: intra_pool_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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complex(DP) :: dbecq(nkb,npol,nbnd,nper), dalpq(nkb,npol,nbnd,3,nper),&
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wdyn (3 * nat, 3 * nat)
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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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! 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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integer :: ibnd, ijkb0, ijkb0b, ih, jh, ikb, jkb, ipol, jpol, &
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startb, lastb, iper, na, nb, nt, ntb, mu, nu
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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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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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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 (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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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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do ibnd = startb, lastb
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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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(deeq_nc(ih,jh,na,1) - &
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et(ibnd,ikk)*qq_so(ih,jh,1,nt))* &
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becp1_nc(jkb,1,ibnd,ik) &
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+ (deeq_nc(ih,jh,na,2) - &
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et(ibnd,ikk)*qq_so(ih,jh,2,nt)) * &
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becp1_nc(jkb,2,ibnd,ik)
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ps1_nc(ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + &
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(deeq_nc(ih,jh,na,3) - &
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et(ibnd,ikk)*qq_so(ih,jh,3,nt)) &
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* becp1_nc(jkb,1,ibnd,ik) &
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+ (deeq_nc(ih,jh,na,4) - &
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et(ibnd,ikk)*qq_so(ih,jh,4,nt)) * &
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becp1_nc(jkb,2,ibnd,ik)
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ELSE
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ps1_nc (ikb, 1, ibnd) = ps1_nc (ikb, 1, ibnd) + &
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(deeq_nc(ih,jh,na,1) - &
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et (ibnd, ikk)*qq(ih,jh,nt))*becp1_nc(jkb,1,ibnd,ik)&
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+deeq_nc(ih,jh,na,2)*becp1_nc(jkb,2,ibnd,ik)
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ps1_nc (ikb, 2, ibnd) = ps1_nc (ikb, 2, ibnd) + &
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( deeq_nc(ih,jh,na,4) - &
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et(ibnd,ikk)*qq(ih,jh,nt))*becp1_nc(jkb,2,ibnd,ik)&
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+ deeq_nc(ih,jh,na,3)*becp1_nc(jkb,1,ibnd,ik)
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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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(deeq(ih, jh, na,current_spin) - &
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et(ibnd,ikk)*qq(ih,jh,nt))*becp1(jkb,ibnd,ik)
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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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IF (lspinorb) THEN
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ps2_nc(ikb,1,ibnd,ipol)=ps2_nc(ikb,1,ibnd,ipol)+ &
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(deeq_nc(ih, jh, na, 1) - &
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et (ibnd, ikk)*qq_so(ih, jh, 1, nt) )* &
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alphap_nc(jkb, 1, ibnd, ipol, ik) + &
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(deeq_nc(ih, jh, na, 2) - &
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et (ibnd, ikk)*qq_so(ih, jh, 2, nt) )* &
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alphap_nc(jkb, 2, ibnd, ipol, ik)
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ps2_nc(ikb,2,ibnd,ipol)=ps2_nc(ikb,2,ibnd,ipol)+ &
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(deeq_nc(ih, jh, na, 3) - &
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et(ibnd,ikk)*qq_so(ih,jh,3,nt))* &
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alphap_nc(jkb, 1, ibnd, ipol, ik) + &
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(deeq_nc(ih,jh,na,4) - &
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et (ibnd,ikk)*qq_so(ih,jh,4,nt) )* &
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alphap_nc(jkb, 2, ibnd, ipol, ik)
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ELSE
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ps2_nc(ikb,1,ibnd,ipol)=ps2_nc(ikb,1,ibnd,ipol)+ &
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(deeq_nc(ih, jh, na, 1) - &
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et (ibnd, ikk)*qq(ih, jh, nt) )* &
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alphap_nc(jkb, 1, ibnd, ipol, ik) + &
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deeq_nc(ih, jh, na, 2) * &
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alphap_nc(jkb, 2, ibnd, ipol, ik)
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ps2_nc(ikb,2,ibnd,ipol)=ps2_nc(ikb,2,ibnd,ipol)+ &
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deeq_nc(ih, jh, na, 3) * &
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alphap_nc(jkb, 1, ibnd, ipol, ik) + &
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(deeq_nc(ih,jh,na,4) - &
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et (ibnd,ikk)*qq(ih,jh,nt) )* &
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alphap_nc(jkb, 2, ibnd, ipol, ik)
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ENDIF
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ELSE
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ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + &
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(deeq (ih, jh,na, current_spin) - &
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et (ibnd, ikk) * qq (ih, jh, nt) ) * &
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alphap (jkb, ibnd, ipol, ik)
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END IF
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IF (okvan) THEN
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IF (noncolin) THEN
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ps2_nc (ikb, 1, ibnd, ipol) = &
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ps2_nc (ikb, 1, ibnd, ipol) + &
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int1_nc(ih, jh, ipol, na, 1) * &
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becp1_nc (jkb, 1, ibnd, ik) + &
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int1_nc(ih, jh, ipol, na, 2) * &
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becp1_nc (jkb, 2, ibnd, ik)
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ps2_nc (ikb, 2, ibnd, ipol) = &
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ps2_nc (ikb, 2, ibnd, ipol) + &
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int1_nc(ih, jh, ipol, na, 3) * &
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becp1_nc (jkb, 1, ibnd, ik) + &
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int1_nc(ih, jh, ipol, na, 4) * &
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becp1_nc (jkb, 2, ibnd, ik)
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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 (jkb, ibnd, ik)
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END IF
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END IF
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enddo
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enddo
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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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!
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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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dynwrk (nu, mu) = dynwrk (nu, mu) +2.d0*wk(ikk)* &
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(ps2_nc(ikb,1,ibnd,ipol)* &
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CONJG(dbecq(ikb,1,ibnd,iper))+ &
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ps1_nc(ikb,1,ibnd)*CONJG( &
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dalpq(ikb,1,ibnd,ipol,iper)) + &
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ps2_nc(ikb,2,ibnd,ipol)* &
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CONJG(dbecq(ikb,2,ibnd,iper))+ &
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ps1_nc(ikb,2,ibnd)*CONJG( &
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dalpq(ikb,2,ibnd,ipol,iper)) )
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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 (ikb, 1, ibnd, iper) ) + &
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ps1(ikb,ibnd) * CONJG(dalpq(ikb,1,ibnd,ipol,iper)) )
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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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ps_nc(1)=ps_nc(1)+ &
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int2_so(ih,jh,ipol,na,nb,1)*&
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becp1_nc(jkb, 1, ibnd,ik) + &
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int2_so(ih,jh,ipol,na,nb,2)*&
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becp1_nc(jkb, 2, ibnd,ik)
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ps_nc(2)=ps_nc(2)+ &
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int2_so(ih,jh,ipol,na,nb,3)*&
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becp1_nc(jkb, 1, ibnd,ik) + &
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int2_so(ih,jh,ipol,na,nb,4)*&
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becp1_nc(jkb, 2, ibnd,ik)
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ELSE
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ps_nc(1)=ps_nc(1)+ &
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int2(ih,jh,ipol,na,nb)*&
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becp1_nc(jkb, 1, ibnd,ik)
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ps_nc(2)=ps_nc(2)+ &
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int2(ih,jh,ipol,na,nb)*&
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becp1_nc(jkb, 2, ibnd,ik)
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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 (jkb, ibnd,ik)
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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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dynwrk (nu, mu) = dynwrk (nu, mu) + &
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2.d0 * wk (ikk) * (ps_nc(1) * &
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CONJG(dbecq (ikb, 1, ibnd, iper)) + &
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ps_nc(2) * &
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CONJG(dbecq (ikb, 2, ibnd, iper) ) )
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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 (ikb, 1, ibnd, iper) )
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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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#ifdef __PARA
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call mp_sum ( dynwrk, intra_pool_comm )
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#endif
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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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ELSE
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deallocate (ps2)
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deallocate (ps1)
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END IF
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return
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end subroutine drhodvnl
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