mirror of https://gitlab.com/QEF/q-e.git
385 lines
19 KiB
Fortran
385 lines
19 KiB
Fortran
!
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! Copyright (C) 2001 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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!-----------------------------------------------------------------------
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subroutine compute_nldyn (wdyn, wgg, becq, alpq)
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!-----------------------------------------------------------------------
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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 ions_base, ONLY : nat, ityp, ntyp => nsp
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use pwcom
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USE noncollin_module, ONLY : noncolin, npol
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USE kinds, only : DP
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USE uspp_param, ONLY: nh
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use phcom
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implicit none
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complex(DP) :: becq (nkb, npol, nbnd, nksq), alpq(nkb, npol, nbnd, 3, nksq), &
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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 matrix
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real(DP) :: wgg (nbnd, nbnd, nksq)
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! input: the weights
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complex(DP) :: ps, aux1 (nbnd), aux2 (nbnd)
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complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), ps3 (:,:), ps4 (:,:,:)
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complex(DP), allocatable :: ps1_nc(:,:,:), ps2_nc(:,:,:,:), &
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ps3_nc (:,:,:), ps4_nc (:,:,:,:)
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! work space
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complex(DP) :: dynwrk (3 * nat, 3 * nat), ps_nc(2)
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! auxiliary dynamical matrix
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integer :: ik, ikk, ikq, ibnd, jbnd, ijkb0, ijkb0b, ih, jh, ikb, &
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jkb, ipol, jpol, startb, lastb, na, nb, nt, ntb, nu_i, nu_j, &
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na_icart, na_jcart, 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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allocate (ps3_nc ( nkb, npol, nbnd))
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allocate (ps4_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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allocate (ps3 ( nkb, nbnd))
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allocate (ps4 ( nkb, nbnd , 3))
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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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do ik = 1, nksq
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if (lgamma) then
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ikk = ik
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ikq = ik
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else
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ikk = 2 * ik - 1
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ikq = ikk + 1
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endif
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if (lsda) current_spin = isk (ikk)
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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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ps3_nc = (0.d0, 0.d0)
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ps4_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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ps3 = (0.d0, 0.d0)
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ps4 = (0.d0, 0.d0)
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END IF
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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 = 1, nbnd
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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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ps3_nc (ikb, 1, ibnd) = ps3_nc (ikb, 1, ibnd) - &
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qq_so(ih,jh,1,nt)*becq(jkb,1,ibnd,ik) - &
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qq_so(ih,jh,2,nt)*becq(jkb,2,ibnd,ik)
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ps3_nc (ikb, 2, ibnd) = ps3_nc (ikb, 2, ibnd) - &
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qq_so(ih,jh,3,nt)*becq(jkb,1,ibnd,ik) - &
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qq_so(ih,jh,4,nt)*becq(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) ) * &
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becp1_nc (jkb, 1, ibnd, ik) + &
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deeq_nc (ih, jh, na, 2) * &
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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, 4) - &
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et (ibnd, ikk) * qq (ih, jh, nt) ) * &
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becp1_nc (jkb, 2, ibnd, ik) + &
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deeq_nc (ih, jh, na, 3) * &
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becp1_nc (jkb, 1, ibnd, ik)
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ps3_nc (ikb, 1, ibnd) = ps3_nc (ikb, 1, ibnd) - &
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qq (ih, jh, nt) * becq (jkb, 1, ibnd, ik)
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ps3_nc (ikb, 2, ibnd) = ps3_nc (ikb, 2, ibnd) - &
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qq (ih, jh, nt) * becq (jkb, 2, 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) ) * &
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becp1 (jkb, ibnd, ik)
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ps3 (ikb, ibnd) = ps3 (ikb, ibnd) - &
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qq (ih, jh, nt) * becq (jkb, 1, 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) = &
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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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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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(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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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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ps4_nc(ikb,1,ibnd,ipol) = &
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ps4_nc(ikb,1,ibnd,ipol)- &
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qq_so(ih,jh,1,nt)*alpq(jkb,1,ibnd,ipol,ik)-&
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qq_so(ih,jh,2,nt)*alpq(jkb,2,ibnd,ipol,ik)
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ps4_nc(ikb,2,ibnd,ipol) = &
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ps4_nc(ikb,2,ibnd,ipol)- &
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qq_so(ih,jh,3,nt)*alpq(jkb,1,ibnd,ipol,ik)-&
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qq_so(ih,jh,4,nt)*alpq(jkb,2,ibnd,ipol,ik)
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ELSE
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ps2_nc(ikb,1,ibnd,ipol)= &
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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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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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(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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deeq_nc(ih, jh, na, 3) * &
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alphap_nc (jkb, 1, ibnd, ipol, ik) + &
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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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ps4_nc(ikb,1,ibnd,ipol) = &
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ps4_nc(ikb,1,ibnd,ipol)- &
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qq(ih,jh,nt)*alpq(jkb,1,ibnd,ipol,ik)
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ps4_nc(ikb,2,ibnd,ipol) = &
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ps4_nc(ikb,2,ibnd,ipol)- &
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qq(ih,jh,nt)*alpq(jkb,2,ibnd,ipol,ik)
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END IF
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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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int1 (ih, jh, ipol, na, current_spin) * &
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becp1 (jkb, ibnd, ik)
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ps4 (ikb, ibnd, ipol) = ps4 (ikb, ibnd, ipol) - &
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qq (ih, jh, nt) * alpq (jkb, 1, ibnd, ipol, ik)
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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) .eq.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 = 1, nbnd_occ (ikk)
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aux1 (:) = (0.d0, 0.d0)
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do ih = 1, nh (nt)
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ikb = ijkb0 + ih
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do jbnd = startb, lastb
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IF (noncolin) THEN
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aux1 (jbnd) = aux1 (jbnd) + &
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CONJG(alpq(ikb,1,jbnd,ipol,ik))*ps1_nc(ikb,1,ibnd)+&
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CONJG(becq(ikb,1,jbnd,ik))*ps2_nc(ikb,1,ibnd,ipol)+&
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CONJG(alpq(ikb,2,jbnd,ipol,ik))*ps1_nc(ikb,2,ibnd)+&
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CONJG(becq(ikb,2,jbnd,ik))*ps2_nc(ikb,2,ibnd,ipol)
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ELSE
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aux1 (jbnd) = aux1 (jbnd) + &
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CONJG(alpq(ikb,1,jbnd,ipol,ik))*ps1(ikb,ibnd)+&
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CONJG(becq(ikb,1,jbnd,ik))*ps2(ikb,ibnd,ipol)
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END IF
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enddo
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enddo
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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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ps_nc =(0.d0,0.d0)
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ps = (0.d0, 0.d0)
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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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ENDIF
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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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END IF
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enddo
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do jbnd = startb, lastb
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IF (noncolin) THEN
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aux1(jbnd) = aux1 (jbnd) + &
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ps_nc(1)*CONJG(becq(ikb,1,jbnd,ik))+&
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ps_nc(2)*CONJG(becq(ikb,2,jbnd,ik))
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ELSE
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aux1(jbnd) = aux1 (jbnd) + &
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ps * CONJG(becq(ikb,1,jbnd,ik))
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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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!
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! here starts the second loop on the atoms
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!
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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 jpol = 1, 3
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nu = 3 * (nb - 1) + jpol
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aux2 (:) = (0.d0, 0.d0)
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do ih = 1, nh (ntb)
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ikb = ijkb0b + ih
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do jbnd = startb, lastb
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IF (noncolin) THEN
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aux2 (jbnd) = aux2 (jbnd) + &
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wgg(ibnd, jbnd, ik) * &
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(CONJG(alphap_nc(ikb,1,ibnd,jpol,ik))*&
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ps3_nc (ikb, 1, jbnd) + &
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CONJG(becp1_nc (ikb,1,ibnd, ik)) * &
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ps4_nc (ikb, 1, jbnd, jpol) + &
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CONJG(alphap_nc(ikb,2,ibnd,jpol,ik))* &
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ps3_nc (ikb,2,jbnd) + &
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CONJG(becp1_nc (ikb,2,ibnd,ik)) * &
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ps4_nc (ikb, 2, jbnd, jpol) )
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ELSE
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aux2 (jbnd) = aux2 (jbnd) + &
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wgg (ibnd, jbnd, ik) * &
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(CONJG(alphap(ikb,ibnd,jpol,ik)) * &
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ps3 (ikb, jbnd) + &
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CONJG(becp1 (ikb, ibnd, ik) ) * &
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ps4 (ikb, jbnd, jpol) )
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END IF
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enddo
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enddo
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do jbnd = startb, lastb
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dynwrk (nu, mu) = dynwrk (nu, mu) + &
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2.d0*wk(ikk) * aux2(jbnd) * aux1(jbnd)
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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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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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enddo
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#ifdef __PARA
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call reduce (2 * 3 * nat * 3 * nat, dynwrk)
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#endif
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do nu_i = 1, 3 * nat
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do nu_j = 1, 3 * nat
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ps = (0.0d0, 0.0d0)
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do na_jcart = 1, 3 * nat
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do na_icart = 1, 3 * nat
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ps = ps + CONJG(u (na_icart, nu_i) ) * dynwrk (na_icart, &
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na_jcart) * u (na_jcart, nu_j)
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enddo
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enddo
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wdyn (nu_i, nu_j) = wdyn (nu_i, nu_j) + ps
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enddo
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enddo
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! call tra_write_matrix('nldyn wdyn',wdyn,u,nat)
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! call stop_ph(.true.)
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IF (noncolin) THEN
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deallocate (ps4_nc)
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deallocate (ps3_nc)
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deallocate (ps2_nc)
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deallocate (ps1_nc)
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ELSE
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deallocate (ps4)
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deallocate (ps3)
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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 compute_nldyn
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