mirror of https://gitlab.com/QEF/q-e.git
84 lines
2.7 KiB
Fortran
84 lines
2.7 KiB
Fortran
!
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! Copyright (C) 2001-2003 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 allocate_phq
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!-----------------------------------------------------------------------
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!
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! dynamical allocation of arrays: quantities needed for the linear
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! response problem
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!
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#include "f_defs.h"
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USE ions_base, ONLY : nat, ntyp => nsp
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use pwcom
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USE wavefunctions_module, ONLY: evc
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USE kinds, only : DP
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use phcom
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use el_phon
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USE becmod, ONLY: becp
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USE uspp_param, ONLY: nhm
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USE ramanm, ONLY: ramtns, lraman
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implicit none
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!
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! allocate space for the quantities needed in the phonon program
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!
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if (lgamma) then
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!
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! q=0 : evq and igkq are pointers to evc and igk
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!
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evq => evc
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igkq => igk
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else
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!
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! q!=0 : evq, igkq are allocated and calculated at point k+q
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!
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allocate (evq ( npwx , nbnd))
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allocate (igkq ( npwx))
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endif
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!
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allocate (dvpsi ( npwx , nbnd))
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allocate ( dpsi ( npwx , nbnd))
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!
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allocate (vlocq ( ngm , ntyp))
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allocate (dmuxc ( nrxx , nspin , nspin))
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!
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allocate (eigqts ( nat))
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allocate (rtau ( 3, 48, nat))
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allocate (u ( 3 * nat, 3 * nat))
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allocate (ubar ( 3 * nat))
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allocate (dyn ( 3 * nat, 3 * nat))
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allocate (dyn00 ( 3 * nat, 3 * nat))
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allocate (w2 ( 3 * nat))
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allocate (t (max_irr_dim, max_irr_dim, 48,3 * nat))
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allocate (tmq (max_irr_dim, max_irr_dim, 3 * nat))
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allocate (npert ( 3 * nat))
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allocate (zstareu (3, 3, nat))
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allocate (zstareu0 (3, 3 * nat))
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allocate (zstarue (3 , nat, 3))
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allocate (zstarue0 (3 * nat, 3))
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if (okvan) then
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allocate (int1 ( nhm, nhm, 3, nat, nspin))
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allocate (int2 ( nhm , nhm , 3 , nat , nat))
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allocate (int3 ( nhm , nhm , max_irr_dim , nat , nspin))
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allocate (int4 ( nhm * (nhm + 1)/2, 3 , 3 , nat, nspin))
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allocate (int5 ( nhm * (nhm + 1)/2 , 3 , 3 , nat , nat))
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allocate (dpqq( nhm, nhm, 3, ntyp))
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allocate (alphasum ( nhm * (nhm + 1)/2 , 3 , nat , nspin))
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allocate (this_dvkb3_is_on_file(nksq))
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this_dvkb3_is_on_file(:)=.false.
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endif
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allocate (this_pcxpsi_is_on_file(nksq,3))
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this_pcxpsi_is_on_file(:,:)=.false.
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allocate ( alphap ( nkb , nbnd , 3 , nksq))
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allocate ( becp1 (nkb, nbnd, nksq), becp(nkb, nbnd) )
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if (elph) allocate (el_ph_mat( nbnd, nbnd, nks, 3*nat))
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if (lraman) allocate ( ramtns (3, 3, 3, nat) )
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return
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end subroutine allocate_phq
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