mirror of https://gitlab.com/QEF/q-e.git
357 lines
15 KiB
Fortran
357 lines
15 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 compute_nldyn (wdyn, wgg, becq, alpq)
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!-----------------------------------------------------------------------
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!
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! This routine computes 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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USE kinds, ONLY : DP
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USE klist, ONLY : wk
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USE lsda_mod, ONLY : lsda, current_spin, isk, nspin
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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USE noncollin_module, ONLY : noncolin, npol
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USE uspp, ONLY : nkb, qq_nt, qq_so
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USE uspp_param,ONLY : nh, nhm
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USE spin_orb, ONLY : lspinorb
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USE wvfct, ONLY : nbnd, et
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USE modes, ONLY : u
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USE phus, ONLY : alphap, int1, int2, &
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int2_so, int1_nc
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USE control_ph, ONLY : rec_code_read
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USE lrus, ONLY : becp1
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USE qpoint, ONLY : nksq, ikks, ikqs
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USE control_lr, ONLY : nbnd_occ
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USE mp_bands, ONLY: intra_bgrp_comm
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USE mp, ONLY: mp_sum
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USE becmod, ONLY : bec_type
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implicit none
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type (bec_type) :: becq (nksq), & ! input: the becp with psi_{k+q}
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alpq(3, nksq)
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complex(DP) :: wdyn (3 * nat, 3 * nat)
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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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deff_nc(:,:,:,:)
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real(DP), allocatable :: deff(:,:,:)
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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, is, js, ijs
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! counters
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IF (rec_code_read >=-20) return
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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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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 (ps3 ( nkb, nbnd))
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allocate (ps4 ( nkb, nbnd , 3))
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allocate (deff ( nhm, nhm, nat ))
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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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do ik = 1, nksq
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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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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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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) == 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) = &
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ps1_nc (ikb, is, ibnd) + &
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deff_nc(ih,jh,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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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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ps3_nc (ikb, is, ibnd) = &
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ps3_nc (ikb, is, ibnd) - &
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qq_so(ih,jh,ijs,nt)*becq(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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ps3_nc(ikb,is,ibnd)=ps3_nc(ikb,is,ibnd) - &
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qq_nt (ih, jh, nt) * becq(ik)%nc (jkb, is, ibnd)
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ENDDO
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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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deff(ih,jh,na) * &
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becp1(ik)%k (jkb, ibnd)
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ps3 (ikb, ibnd) = ps3 (ikb, ibnd) - &
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qq_nt (ih, jh, nt) * becq(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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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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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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ps4_nc(ikb,is,ibnd,ipol) = &
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ps4_nc(ikb,is,ibnd,ipol)- &
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qq_so(ih,jh,ijs,nt) * &
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alpq(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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DO is=1,npol
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ps4_nc(ikb,is,ibnd,ipol) = &
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ps4_nc(ikb,is,ibnd,ipol)- &
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qq_nt(ih,jh,nt)*alpq(ipol,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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ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + &
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deff (ih, jh, na) * &
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alphap(ipol,ik)%k(jkb, ibnd) + &
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int1 (ih, jh, ipol, na, current_spin) * &
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becp1(ik)%k (jkb, ibnd)
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ps4 (ikb, ibnd, ipol) = ps4 (ikb, ibnd, ipol) - &
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qq_nt (ih, jh, nt) * alpq(ipol,ik)%k (jkb,ibnd)
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END IF
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enddo ! ipol
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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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END DO
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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(ipol,ik)%nc(ikb,1,jbnd))*ps1_nc(ikb,1,ibnd)+&
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CONJG(becq(ik)%nc(ikb,1,jbnd))*ps2_nc(ikb,1,ibnd,ipol)+&
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CONJG(alpq(ipol,ik)%nc(ikb,2,jbnd))*ps1_nc(ikb,2,ibnd)+&
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CONJG(becq(ik)%nc(ikb,2,jbnd))*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(ipol,ik)%k(ikb,jbnd))*ps1(ikb,ibnd)+&
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CONJG(becq(ik)%k(ikb,jbnd))*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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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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ENDIF
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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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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(ik)%nc(ikb,1,jbnd))+&
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ps_nc(2)*CONJG(becq(ik)%nc(ikb,2,jbnd))
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ELSE
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aux1(jbnd) = aux1 (jbnd) + &
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ps * CONJG(becq(ik)%k(ikb,jbnd))
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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(jpol,ik)%nc(ikb,1,ibnd))*&
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ps3_nc (ikb, 1, jbnd) + &
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CONJG(becp1(ik)%nc (ikb,1,ibnd))* &
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ps4_nc (ikb, 1, jbnd, jpol) + &
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CONJG(alphap(jpol,ik)%nc(ikb,2,ibnd))*&
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ps3_nc (ikb,2,jbnd) + &
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CONJG(becp1(ik)%nc (ikb,2,ibnd)) * &
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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(jpol,ik)%k(ikb,ibnd))*&
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ps3 (ikb, jbnd) + &
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CONJG(becp1(ik)%k (ikb, ibnd) ) * &
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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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call mp_sum ( dynwrk, intra_bgrp_comm )
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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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deallocate (deff_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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deallocate (deff)
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END IF
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return
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end subroutine compute_nldyn
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