mirror of https://gitlab.com/QEF/q-e.git
77 lines
2.2 KiB
Fortran
77 lines
2.2 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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subroutine drhodvloc (nu_i0, nper, drhoscf, wdyn)
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!-----------------------------------------------------------------------
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! following comment is obsolete
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! This subroutine computes the electronic term
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! <psi|dv|dpsi> of the dynamical matrix. It can be used both for KB
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! and for US pseudopotentials.
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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
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USE gvect, ONLY : nrxx
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USE gsmooth, ONLY : nrxxs, nr1s, nr2s, nr3s
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USE cell_base, ONLY : omega
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USE lsda_mod, ONLY : nspin
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USE modes, ONLY : npertx
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USE noncollin_module, ONLY : nspin_lsda
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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 :: nper, nu_i0
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! input: the number of perturbation of this representations
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! input: the initial position of the mode
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complex(DP) :: drhoscf (nrxx, nspin, npertx), wdyn (3 * nat, 3 * nat)
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! the change of density due to perturbations
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! auxiliary matrix where drhodv is stored
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integer :: ipert, is, nu_i, nu_j
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! counter on perturbations
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! counter on spin polarizations
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! counter on the i modes
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! counter on the j modes
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complex(DP) :: ZDOTC, dynwrk (3 * nat, 3 * nat)
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complex(DP), allocatable :: dvloc (:)
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! d Vloc / dtau
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allocate (dvloc( nrxxs))
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dynwrk (:,:) = (0.d0, 0.d0)
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!
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! We need a sum over all perturbations
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!
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do nu_j = 1, 3 * nat
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call compute_dvloc (nu_j, dvloc)
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do ipert = 1, nper
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nu_i = nu_i0 + ipert
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do is = 1, nspin_lsda
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dynwrk (nu_i, nu_j) = dynwrk (nu_i, nu_j) + &
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ZDOTC (nrxxs, drhoscf (1, is, ipert), 1, dvloc, 1) * &
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omega / (nr1s * nr2s * nr3s)
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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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!
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! collect contributions from nodes of a pool (sum over G & R space)
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!
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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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deallocate(dvloc)
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return
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end subroutine drhodvloc
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