mirror of https://gitlab.com/QEF/q-e.git
138 lines
4.4 KiB
Fortran
138 lines
4.4 KiB
Fortran
!
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! Copyright (C) 2001-2016 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 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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USE kinds, only : DP
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USE ions_base, ONLY : nat, ntyp => nsp
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USE klist, only : nks, nkstot
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USE wvfct, ONLY : nbnd, npwx
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USE gvect, ONLY : ngm
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USE lsda_mod, ONLY : nspin
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USE noncollin_module, ONLY : noncolin, npol, nspin_mag
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USE fft_base, ONLY : dfftp
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USE wavefunctions, ONLY: evc
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USE spin_orb, ONLY : lspinorb
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USE becmod, ONLY: bec_type, becp, allocate_bec_type
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USE uspp, ONLY: okvan, nkb
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USE paw_variables, ONLY : okpaw
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USE uspp_param, ONLY: nhm
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USE ramanm, ONLY: ramtns, lraman
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USE phus, ONLY : int1, int1_nc, int2, int2_so, &
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int4, int4_nc, int5, int5_so, becsumort, &
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alphasum, alphasum_nc, becsum_nc, &
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alphap
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USE efield_mod, ONLY : zstareu, zstareu0, zstarue0, zstarue0_rec, zstarue
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USE units_ph, ONLY : this_pcxpsi_is_on_file, this_dvkb3_is_on_file
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USE dynmat, ONLY : dyn00, dyn, dyn_rec, w2
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USE modes, ONLY : u, npert, name_rap_mode, num_rap_mode
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USE el_phon, ONLY : el_ph_mat, elph
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USE freq_ph, ONLY : polar, nfs
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USE lrus, ONLY : becp1, dpqq, dpqq_so
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USE qpoint, ONLY : nksq, eigqts, xk_col
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USE eqv, ONLY : dpsi, evq, vlocq, dmuxc, dvpsi
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USE lr_symm_base, ONLY : rtau
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USE control_lr, ONLY : lgamma
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implicit none
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INTEGER :: ik, ipol
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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 is a pointer to evc
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!
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evq => evc
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else
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!
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! q!=0 : evq is allocated and calculated at point k+q
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!
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allocate (evq ( npwx*npol , nbnd))
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endif
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!
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allocate (dvpsi ( npwx*npol , nbnd))
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allocate ( dpsi ( npwx*npol , nbnd))
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!
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allocate (vlocq ( ngm , ntyp))
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allocate (dmuxc ( dfftp%nnr , nspin_mag , nspin_mag))
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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 (dyn ( 3 * nat, 3 * nat))
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allocate (dyn_rec ( 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 (name_rap_mode( 3 * nat))
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allocate (num_rap_mode( 3 * nat ))
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allocate (npert ( 3 * nat))
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ALLOCATE (xk_col(3, nkstot))
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allocate (polar (3, 3, nfs))
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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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allocate (zstarue0_rec (3 * nat, 3))
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name_rap_mode=' '
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zstarue=0.0_DP
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zstareu0=(0.0_DP,0.0_DP)
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zstarue0=(0.0_DP,0.0_DP)
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zstarue0_rec=(0.0_DP,0.0_DP)
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if (okvan) then
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allocate (int1 ( nhm, nhm, 3, nat, nspin_mag))
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allocate (int2 ( nhm , nhm , 3 , nat , nat))
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if (okpaw) then
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allocate (becsumort ( nhm*(nhm+1)/2 , nat , nspin, 3*nat))
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endif
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allocate (int4 ( nhm * (nhm + 1)/2, 3 , 3 , nat, nspin_mag))
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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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IF (noncolin) THEN
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ALLOCATE(int1_nc( nhm, nhm, 3, nat, nspin))
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ALLOCATE(int4_nc( nhm, nhm, 3, 3, nat, nspin))
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ALLOCATE(becsum_nc( nhm*(nhm+1)/2, nat, npol, npol))
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ALLOCATE(alphasum_nc( nhm*(nhm+1)/2, 3, nat, npol, npol))
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IF (lspinorb) THEN
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ALLOCATE(int2_so( nhm, nhm, 3, nat , nat, nspin))
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ALLOCATE(int5_so( nhm, nhm, 3, 3, nat , nat, nspin))
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allocate(dpqq_so( nhm, nhm, nspin, 3, ntyp))
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END IF
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END IF
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allocate (alphasum ( nhm * (nhm + 1)/2 , 3 , nat , nspin_mag))
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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 (becp1(nksq))
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ALLOCATE (alphap(3,nksq))
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DO ik=1,nksq
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call allocate_bec_type ( nkb, nbnd, becp1(ik) )
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DO ipol=1,3
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call allocate_bec_type ( nkb, nbnd, alphap(ipol,ik) )
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ENDDO
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END DO
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CALL allocate_bec_type ( nkb, nbnd, becp )
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if (elph) then
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allocate (el_ph_mat( nbnd, nbnd, nksq, 3*nat))
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endif
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allocate ( ramtns (3, 3, 3, nat) )
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return
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end subroutine allocate_phq
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