mirror of https://gitlab.com/QEF/q-e.git
100 lines
3.0 KiB
Fortran
100 lines
3.0 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 drhodvus (irr, imode0, dvscfin, npe)
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!-----------------------------------------------------------------------
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!
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! This subroutine calculates the term of the dynamical matrix
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! which comes from the interaction of the change of the self consiste
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! potential with the static change of the charge density.
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! This term is non zero only if the charge is augmented.
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!
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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 gvect, ONLY : nrxx, nr1, nr2, nr3
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USE lsda_mod, ONLY : nspin
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USE cell_base, ONLY : omega
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USE ions_base, ONLY : nat
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USE spin_orb, ONLY : domag
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USE uspp, ONLY : okvan
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USE io_global, ONLY : stdout
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use phcom
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USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
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USE mp, ONLY : mp_sum
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implicit none
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integer :: irr, imode0, npe
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! input: the irreducible representation
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! input: starting position of this represe
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! input: the number of perturbations
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complex(DP) :: dvscfin (nrxx, nspin, npe)
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! input: the change of V_Hxc
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integer :: ipert, irr1, mode0, mu, is, nu_i, nu_j, nrtot, nspin0
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! counters
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! mode0: starting position of the represention
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! nrtot: the total number of mesh points
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complex(DP) :: dyn1 (3 * nat, 3 * nat)
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! the dynamical matrix
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complex(DP), allocatable :: drhous (:,:,:)
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! the change of the charge
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complex(DP), external :: ZDOTC
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if (.not.okvan) then
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dyn_rec=(0.0_DP,0.0_DP)
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return
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endif
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nspin0=nspin
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if (nspin==4.and..not.domag) nspin0=1
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call start_clock ('drhodvus')
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allocate (drhous ( nrxx , nspin, npertx))
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dyn1 (:,:) = (0.d0, 0.d0)
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nrtot = nr1 * nr2 * nr3
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mode0 = 0
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do irr1 = 1, nirr
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do ipert = 1, npert (irr1)
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nu_j = mode0 + ipert
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call davcio (drhous (1, 1, ipert), lrdrhous, iudrhous, nu_j, - 1)
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enddo
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do ipert = 1, npert (irr1)
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nu_j = mode0 + ipert
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do mu = 1, npert (irr)
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nu_i = imode0 + mu
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do is = 1, nspin0
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dyn1 (nu_i, nu_j) = dyn1 (nu_i, nu_j) + &
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ZDOTC (nrxx, dvscfin (1,is,mu), 1, drhous (1,is,ipert), 1) &
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* omega / DBLE (nrtot)
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enddo
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enddo
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enddo
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mode0 = mode0 + npert (irr1)
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enddo
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deallocate (drhous)
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#ifdef __PARA
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!
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! collect contributions from all pools (sum over k-points)
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!
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call mp_sum ( dyn1, inter_pool_comm )
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call mp_sum ( dyn1, intra_pool_comm )
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#endif
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! WRITE( stdout,*) 'drhodvus dyn1, dyn'
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! call tra_write_matrix('drhodvus dyn1',dyn1,u,nat)
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! call tra_write_matrix('drhodvus dyn',dyn,u,nat)
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! call stop_ph(.true.)
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dyn (:,:) = dyn (:,:) + dyn1 (:,:)
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dyn_rec(:,:) = dyn1(:,:)
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call stop_clock ('drhodvus')
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return
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end subroutine drhodvus
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