mirror of https://gitlab.com/QEF/q-e.git
230 lines
8.5 KiB
Fortran
230 lines
8.5 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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#include "f_defs.h"
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!
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!-----------------------------------------------------------------------
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subroutine dpsidpsidv
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!-----------------------------------------------------------------------
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!
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USE ions_base, ONLY : nat
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USE kinds, only : DP
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use pwcom
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use phcom
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use d3com
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implicit none
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integer :: ik, ikk, ikq, ibnd, jbnd, nu_i, nu_j, nu_z, nrec
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real (DP) :: wgauss, wga (nbnd), wgq (nbnd), w0gauss, w0g (nbnd), &
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deltae, wg1, wg2, wwg
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complex (DP) :: wrk, wrk0, ZDOTC
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complex (DP), allocatable :: dqpsi (:,:), ps1_ij (:,:), ps1_ji (:,:),&
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ps3_ij (:,:), ps2_ji (:,:), d3dyn1 (:,:,:), d3dyn2 (:,:,:),&
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d3dyn3 (:,:,:)
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allocate (dqpsi( npwx, nbnd))
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if (degauss /= 0.d0) then
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allocate (ps1_ij( nbnd, nbnd))
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allocate (ps1_ji( nbnd, nbnd))
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allocate (ps3_ij( nbnd, nbnd))
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allocate (ps2_ji( nbnd, nbnd))
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endif
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allocate (d3dyn1( 3 * nat, 3 * nat, 3 * nat))
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if (.not.allmodes) then
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allocate (d3dyn2( 3 * nat, 3 * nat, 3 * nat))
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allocate (d3dyn3( 3 * nat, 3 * nat, 3 * nat))
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endif
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d3dyn1 (:,:,:) = (0.d0, 0.d0)
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if (.not.allmodes) then
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d3dyn2 (:,:,:) = (0.d0, 0.d0)
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d3dyn3 (:,:,:) = (0.d0, 0.d0)
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endif
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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 = 2 * ik
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endif
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if (degauss /= 0.d0) then
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do ibnd = 1, nbnd
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wga (ibnd) = wgauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss)
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wgq (ibnd) = wgauss ( (ef - et (ibnd, ikq) ) / degauss, ngauss)
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w0g (ibnd) = w0gauss ( (ef - et (ibnd, ikk) ) / degauss, &
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ngauss) / degauss
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enddo
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endif
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do nu_i = 1, 3 * nat
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nrec = (nu_i - 1) * nksq + ik
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call davcio (dpsi, lrdwf, iudqwf, nrec, - 1)
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do nu_j = 1, 3 * nat
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nrec = (nu_j - 1) * nksq + ik
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call davcio (dqpsi, lrdwf, iudqwf, nrec, - 1)
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if (degauss /= 0.d0) then
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nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * nat
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call davcio (ps1_ij, lrdpdvp, iudpdvp_1, nrec, - 1)
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nrec = nu_j + (nu_i - 1) * 3 * nat + (ik - 1) * 9 * nat * nat
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call davcio (ps1_ji, lrdpdvp, iudpdvp_1, nrec, - 1)
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endif
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do nu_z = 1, 3 * nat
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if (q0mode (nu_z) ) then
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nrec = nu_z + (ik - 1) * 3 * nat
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call davcio (psidqvpsi, lrpdqvp, iupd0vp, nrec, - 1)
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wrk0 = CMPLX (0.d0, 0.d0)
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wrk = CMPLX (0.d0, 0.d0)
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do ibnd = 1, nbnd
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do jbnd = 1, nbnd
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if (degauss /= 0.d0) then
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deltae = et (ibnd, ikk) - et (jbnd, ikk)
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if (abs (deltae) > 1.0d-5) then
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wg1 = wga (ibnd) / deltae
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wg2 = wga (jbnd) / deltae
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wrk0 = wrk0 + psidqvpsi (jbnd, ibnd) * &
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(wg1 * ps1_ij (ibnd, jbnd) - &
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wg2 * CONJG(ps1_ji (jbnd, ibnd) ) )
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else
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wg1 = wga (ibnd)
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wwg = w0g (ibnd)
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wrk0 = wrk0 - psidqvpsi (jbnd, ibnd) * wwg * &
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ps1_ij (ibnd, jbnd)
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wrk = wrk - psidqvpsi (jbnd, ibnd) * wg1 * ZDOTC &
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(npwq, dpsi (1, ibnd), 1, dqpsi (1, jbnd), 1)
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endif
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else
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wrk = wrk - psidqvpsi (jbnd, ibnd) * ZDOTC &
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(npwq, dpsi (1, ibnd), 1, dqpsi (1, jbnd), 1)
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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 reduce (2, wrk)
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#endif
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wrk = wrk + wrk0
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wrk = 2.d0 * wk (ikk) * wrk
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d3dyn1 (nu_z, nu_i, nu_j) = d3dyn1 (nu_z, nu_i, nu_j) + wrk
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endif
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enddo
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enddo
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enddo
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if (.not.allmodes) then
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do nu_j = 1, 3 * nat
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nrec = (nu_j - 1) * nksq + ik
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call davcio (dqpsi, lrdwf, iudqwf, nrec, - 1)
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do nu_i = 1, 3 * nat
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if (q0mode (nu_i) ) then
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nrec = (nu_i - 1) * nksq + ik
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call davcio (dpsi, lrdwf, iud0qwf, nrec, - 1)
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if (degauss /= 0.d0) then
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nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * &
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nat
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call davcio (ps3_ij, lrdpdvp, iudpdvp_3, nrec, - 1)
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nrec = nu_j + (nu_i - 1) * 3 * nat + (ik - 1) * 9 * nat * &
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nat
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call davcio (ps2_ji, lrdpdvp, iudpdvp_2, nrec, - 1)
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endif
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do nu_z = 1, 3 * nat
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nrec = nu_z + (ik - 1) * 3 * nat
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call davcio (psidqvpsi, lrpdqvp, iupdqvp, nrec, - 1)
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wrk0 = CMPLX (0.d0, 0.d0)
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wrk = CMPLX (0.d0, 0.d0)
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do ibnd = 1, nbnd
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do jbnd = 1, nbnd
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if (degauss /= 0.d0) then
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deltae = et (ibnd, ikk) - et (jbnd, ikq)
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if (abs (deltae) > 1.0d-5) then
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wg1 = wga (ibnd) / deltae
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wg2 = wgq (jbnd) / deltae
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wrk0 = wrk0 + psidqvpsi (jbnd, ibnd) * &
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(wg1 * ps2_ji (ibnd, jbnd) - &
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wg2 * CONJG(ps3_ij (jbnd, ibnd) ) )
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else
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wg1 = wga (ibnd)
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wwg = w0g (ibnd)
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wrk0 = wrk0 - psidqvpsi (jbnd, ibnd) * wwg * &
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ps2_ji (ibnd, jbnd)
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wrk = wrk - psidqvpsi (jbnd, ibnd) * wg1 * &
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ZDOTC (npwq, dqpsi (1, ibnd), 1, &
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dpsi (1, jbnd), 1)
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endif
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else
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wrk = wrk - psidqvpsi (jbnd, ibnd) * ZDOTC &
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(npwq, dqpsi (1, ibnd), 1, dpsi (1, jbnd), 1)
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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 reduce (2, wrk)
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#endif
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wrk = wrk + wrk0
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wrk = 2.d0 * wk (ikk) * wrk
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d3dyn2 (nu_i, nu_j, nu_z) = d3dyn2 (nu_i, nu_j, nu_z) &
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+ wrk
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d3dyn3 (nu_i, nu_z, nu_j) = d3dyn3 (nu_i, nu_z, nu_j) &
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+ CONJG(wrk)
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enddo
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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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#ifdef __PARA
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call poolreduce (2 * 27 * nat * nat * nat, d3dyn1)
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if (.not.allmodes) then
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call poolreduce (2 * 27 * nat * nat * nat, d3dyn2)
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call poolreduce (2 * 27 * nat * nat * nat, d3dyn3)
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endif
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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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do nu_z = 1, 3 * nat
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if (allmodes) then
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d3dyn (nu_i, nu_j, nu_z) = d3dyn (nu_i, nu_j, nu_z) + &
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d3dyn1 (nu_i, nu_j, nu_z) + d3dyn1 (nu_j, nu_z, nu_i) + &
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d3dyn1 (nu_z, nu_i, nu_j)
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d3dyn_aux6 (nu_i, nu_j, nu_z) = d3dyn_aux6 (nu_i, nu_j, nu_z) &
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+ d3dyn1 (nu_i, nu_j, nu_z) + d3dyn1 (nu_j, nu_z, nu_i) &
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+ d3dyn1 (nu_z, nu_i, nu_j)
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else
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d3dyn (nu_i, nu_j, nu_z) = d3dyn (nu_i, nu_j, nu_z) + &
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d3dyn1 (nu_i, nu_j, nu_z) + d3dyn2 (nu_i, nu_j, nu_z) + &
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d3dyn3 (nu_i, nu_j, nu_z)
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d3dyn_aux6 (nu_i, nu_j, nu_z) = d3dyn_aux6 (nu_i, nu_j, nu_z) &
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+ d3dyn1 (nu_i, nu_j, nu_z) + d3dyn2 (nu_i, nu_j, nu_z) &
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+ d3dyn3 (nu_i, nu_j, nu_z)
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endif
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enddo
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enddo
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enddo
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deallocate (dqpsi)
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if (degauss /= 0.d0) then
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deallocate (ps1_ij)
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deallocate (ps1_ji)
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deallocate (ps3_ij)
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deallocate (ps2_ji)
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endif
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deallocate (d3dyn1)
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if (.not.allmodes) then
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deallocate (d3dyn2)
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deallocate (d3dyn3)
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endif
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return
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end subroutine dpsidpsidv
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