mirror of https://gitlab.com/QEF/q-e.git
98 lines
3.2 KiB
Fortran
98 lines
3.2 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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!
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!-----------------------------------------------------------------------
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subroutine allocate_fft
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!-----------------------------------------------------------------------
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! This routine computes the data structure associated to the FFT
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! grid and allocate memory for all the arrays which depend upon
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! these dimensions
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!
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#include "f_defs.h"
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USE io_global, ONLY : stdout
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USE gvect, ONLY : nr1, nr2, nr3, nrxx, ngm, g, gg, nl, nlm, &
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ig1, ig2, ig3, eigts1, eigts2, eigts3, igtongl
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USE gsmooth, ONLY : nr1s,nr2s,nr3s,nrxxs,ngms, nls, nlsm, doublegrid
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USE ions_base, ONLY : nat
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USE lsda_mod, ONLY : nspin
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USE scf, ONLY : rho, vr, vltot, vrs, rho_core, rho_save
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USE vlocal, ONLY : vnew
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USE wvfct, ONLY : gamma_only
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USE noncollin_module, ONLY : pointlist, factlist, pointnum, r_loc, &
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report, i_cons, noncolin, npol
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USE wavefunctions_module, ONLY : psic, psic_nc
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implicit none
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!
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! determines the data structure for fft arrays
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!
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call data_structure( gamma_only )
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!
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if (nrxx.lt.ngm) then
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WRITE( stdout, '(/,4x," nr1=",i4," nr2= ", i4, " nr3=",i4, &
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&" nrxx = ",i8," ngm=",i8)') nr1, nr2, nr3, nrxx, ngm
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call errore ('allocate_fft', 'the nr"s are too small!', 1)
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endif
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if (nrxxs.lt.ngms) then
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WRITE( stdout, '(/,4x," nr1s=",i4," nr2s= ", i4, " nr3s=",i4, &
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&" nrxxs = ",i8," ngms=",i8)') nr1s, nr2s, nr3s, nrxxs, ngms
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call errore ('allocate_fft', 'the nrs"s are too small!', 1)
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endif
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if (ngm <= 0) call errore ('allocate_fft', 'wrong ngm', 1)
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if (ngms <= 0) call errore ('allocate_fft', 'wrong ngms', 1)
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if (nrxx <= 0) call errore ('allocate_fft', 'wrong nrxx', 1)
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if (nrxxs<= 0) call errore ('allocate_fft', 'wrong nrxxs', 1)
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if (nspin<= 0) call errore ('allocate_fft', 'wrong nspin', 1)
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!
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! Allocate memory for all kind of stuff.
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!
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allocate (g( 3, ngm))
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allocate (gg( ngm))
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allocate (nl( ngm))
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if (gamma_only) allocate (nlm(ngm))
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allocate (igtongl( ngm))
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allocate (ig1( ngm))
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allocate (ig2( ngm))
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allocate (ig3( ngm))
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allocate (rho( nrxx, nspin))
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allocate (rho_save( nrxx, nspin))
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allocate (vr( nrxx,nspin))
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allocate (vltot( nrxx))
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allocate (vnew ( nrxx, nspin))
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allocate (rho_core( nrxx))
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allocate (psic( nrxx))
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allocate (vrs( nrxx, nspin))
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if (doublegrid) then
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allocate (nls( ngms))
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if (gamma_only) allocate (nlsm(ngm))
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else
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nls => nl
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if (gamma_only) nlsm=> nlm
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endif
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if (noncolin) then
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allocate (psic_nc( nrxx, npol))
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if (((report.ne.0).or.(i_cons.ne.0)).and.(noncolin)) then
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!
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! In order to print out local quantities, integrated around the atoms,
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! we need the following variables
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!
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allocate(pointlist(nrxx,nat))
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allocate(factlist(nrxx,nat))
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allocate(pointnum(nat))
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allocate(r_loc(nat))
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call make_pointlists
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endif
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endif
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return
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end subroutine allocate_fft
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