mirror of https://gitlab.com/QEF/q-e.git
330 lines
8.3 KiB
Fortran
330 lines
8.3 KiB
Fortran
!
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! Copyright (C) 2001-2005 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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#include "f_defs.h"
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!
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!----------------------------------------------------------------------------
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SUBROUTINE read_file()
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!----------------------------------------------------------------------------
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!
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! ... This routine allocates space for all quantities already computed
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! ... in the pwscf program and reads them from the data file.
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!
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USE kinds, ONLY : DP
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USE parameters, ONLY : natx
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USE ions_base, ONLY : nat, nsp, ityp, tau, if_pos
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USE basis, ONLY : natomwfc
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USE cell_base, ONLY : tpiba2, at, bg
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USE force_mod, ONLY : force
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USE klist, ONLY : nkstot, nks, xk, wk
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USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
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USE wvfct, ONLY : nbnd, nbndx, et, wg
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USE symme, ONLY : irt, nsym, ftau, s
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USE ktetra, ONLY : tetra, ntetra
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USE extfield, ONLY : forcefield, tefield
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USE cellmd, ONLY : cell_factor, lmovecell
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USE gvect, ONLY : gg, ecutwfc, ngm, g, nr1, nr2, nr3, &
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eigts1, eigts2, eigts3
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USE gsmooth, ONLY : ngms, nls, nrx1s, nr1s, nr2s, nr3s
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USE spin_orb, ONLY : so
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USE scf, ONLY : rho, vr
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USE vlocal, ONLY : strf
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USE io_files, ONLY : tmp_dir, prefix, iunpun
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USE restart_module, ONLY : readfile_new
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USE uspp_param, ONLY : nbeta, jjj
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USE noncollin_module, ONLY : noncolin, npol
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USE mp_global, ONLY : kunit
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USE pw_restart, ONLY : pw_readfile
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!
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IMPLICIT NONE
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!
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INTEGER :: i, ik, ibnd, nb, nt, ios, ierr
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REAL(DP), ALLOCATABLE :: et_g(:,:), wg_g(:,:)
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REAL(DP) :: rdum(1,1)
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!
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!
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! ... a value of zero cause the parameter to be read from the ".save" file
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!
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kunit = 0
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!
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! ... here we read the variables that dimension the system
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! ... in parallel execution, only root proc reads the file
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! ... and then broadcasts the values to all other procs
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!
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#if defined(__OLDPUNCH)
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!
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CALL readfile_new( 'dim', iunpun, rdum, rdum, kunit, 0, 0, ierr )
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!
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#else
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!
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! ... a reset of the internal flags is necessary because some codes call
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! ... read_file() more than once
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!
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CALL pw_readfile( 'reset', ierr )
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CALL pw_readfile( 'dim', ierr )
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!
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CALL errore( 'read_file ', 'problem reading file ' // &
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& TRIM( tmp_dir ) // TRIM( prefix ) // '.new-save', ierr )
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!
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#endif
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!
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CALL errore( 'read_file ', 'problem reading file ' // &
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& TRIM( tmp_dir ) // TRIM( prefix ) // '.save', ierr )
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!
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! ... allocate space for atomic positions, symmetries, forces, tetrahedra
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!
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IF ( nat <= 0 .OR. nat > natx ) &
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CALL errore( 'read_file', 'wrong number of atoms', 1 )
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!
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! ... allocation
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!
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ALLOCATE( ityp( nat ) )
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!
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ALLOCATE( tau( 3, nat ) )
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ALLOCATE( if_pos( 3, nat ) )
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ALLOCATE( force( 3, nat ) )
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!
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IF ( tefield ) ALLOCATE( forcefield( 3, nat ) )
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!
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ALLOCATE( irt( 48, nat ) )
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ALLOCATE( tetra( 4, MAX( ntetra, 1 ) ) )
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!
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! ... here we read all the variables defining the system
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! ... in parallel execution, only root proc read the file
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! ... and then broadcast the values to all other procs
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!
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#if ! defined(__OLDPUNCH)
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!
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!-------------------------------------------------------------------------------
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! ... XML punch-file
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!-------------------------------------------------------------------------------
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!
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CALL set_dimensions()
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!
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! ... parallel execution: distribute across pools k-points and
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! ... related variables (not a smart implementation):
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! ... nks and nkstot are redefined by the following routine
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!
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CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks )
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!
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! ... check whether LSDA
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!
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IF ( lsda ) THEN
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!
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nspin = 2
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npol = 1
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!
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ELSE IF ( noncolin ) THEN
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!
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nspin = 4
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npol = 2
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current_spin = 1
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!
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ELSE
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!
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nspin = 1
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npol = 1
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current_spin = 1
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!
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END IF
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!
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cell_factor = 1.D0
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lmovecell = .FALSE.
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!
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! ... allocate memory for G- and R-space fft arrays
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!
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CALL allocate_fft()
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CALL ggen()
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!
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! ... allocate wavefunctions and related quantities (including et and wg)
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!
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nbndx = nbnd
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!
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CALL allocate_wfc()
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!
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CALL pw_readfile( 'nowave', ierr )
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!
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CALL poolscatter( nbnd, nkstot, et, nks, et )
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CALL poolscatter( nbnd, nkstot, wg, nks, wg )
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!
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CALL checkallsym( nsym, s, nat, tau, &
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ityp, at, bg, nr1, nr2, nr3, irt, ftau )
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!
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! ... read pseudopotentials
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!
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CALL pw_readfile( 'pseudo', ierr )
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!
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CALL readpp()
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!
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! Check for spin-orbit pseudopotentials
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!
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DO nt = 1, nsp
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!
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so(nt) = .TRUE.
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!
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DO nb = 1, nbeta(nt)
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!
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so(nt) = so(nt) .AND. ( ABS( jjj(nb,nt) ) > 1.D-7 )
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!
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END DO
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!
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END DO
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!
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! ... allocate the potential
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!
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CALL allocate_locpot()
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CALL allocate_nlpot()
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!
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#else
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!
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!-------------------------------------------------------------------------------
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! ... standard punch-file
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!-------------------------------------------------------------------------------
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!
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ALLOCATE( et_g( nbnd, nkstot ), wg_g( nbnd, nkstot ) )
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!
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CALL readfile_new( 'nowave', iunpun, et_g, wg_g, kunit, 0, 0, ierr )
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!
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CALL errore( 'read_file ', 'problem reading file ' // &
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& TRIM( tmp_dir ) // TRIM( prefix ) // '.save', ierr )
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!
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! ... parallel execution: distribute across pools k-points and
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! ... related variables (not a smart implementation)
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!
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nks = nkstot
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!
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! ... nks and nkstot are redefined by the following routine
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!
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CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks )
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!
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! ... check whether LSDA
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!
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IF ( lsda ) THEN
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!
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nspin = 2
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npol = 1
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!
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ELSE IF ( noncolin ) THEN
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!
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nspin = 4
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npol = 2
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current_spin = 1
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!
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ELSE
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!
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nspin = 1
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npol = 1
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current_spin = 1
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!
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END IF
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!
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! Check for so pseudopotentials
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!
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DO nt = 1, nsp
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!
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so(nt) = .TRUE.
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!
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DO nb = 1, nbeta(nt)
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!
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so(nt) = so(nt) .AND. ( ABS( jjj(nb,nt) ) > 1.D-7 )
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!
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END DO
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!
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END DO
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cell_factor = 1.D0
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lmovecell = .FALSE.
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!
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! ... allocate memory for G- and R-space fft arrays
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!
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CALL allocate_fft()
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CALL ggen()
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!
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! ... allocate the potential
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!
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CALL allocate_locpot()
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CALL allocate_nlpot()
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!
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! ... allocate wavefunctions and related quantities (including et and wg)
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!
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nbndx = nbnd
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!
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CALL allocate_wfc()
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!
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et = et_g
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wg = wg_g
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!
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DEALLOCATE( et_g, wg_g )
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!
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CALL poolscatter( nbnd , nkstot, et, nks, et )
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CALL poolscatter( nbnd , nkstot, wg, nks, wg )
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!
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#endif
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!
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! ... read the charge density
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!
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CALL io_pot( - 1, 'rho', rho, nspin )
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!
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! read the potential
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!
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CALL io_pot( - 1, 'pot', vr, nspin )
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!
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! ... re-calculate the local part of the pseudopotential vltot
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! ... and the core correction charge (if any) - This is done here
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! ... for compatibility with the previous version of read_file
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!
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CALL init_vloc()
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!
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CALL struc_fact( nat, tau, nsp, ityp, ngm, g, bg, &
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nr1, nr2, nr3, strf, eigts1, eigts2, eigts3 )
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!
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CALL setlocal()
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!
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CALL set_rhoc()
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!
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RETURN
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!
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CONTAINS
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!
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!------------------------------------------------------------------------
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SUBROUTINE set_dimensions()
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!------------------------------------------------------------------------
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!
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USE constants, ONLY : pi
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USE cell_base, ONLY : alat, tpiba, tpiba2
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USE gvect, ONLY : ecutwfc, dual, gcutm
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USE gsmooth, ONLY : gcutms, doublegrid
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USE klist, ONLY : nks, nkstot
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!
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!
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! ... Set the units in real and reciprocal space
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!
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tpiba = 2.D0 * pi / alat
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tpiba2 = tpiba**2
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!
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! ... Compute the cut-off of the G vectors
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!
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gcutm = dual * ecutwfc / tpiba2
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!
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doublegrid = ( dual > 4.D0 )
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!
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IF ( doublegrid ) THEN
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!
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gcutms = 4.D0 * ecutwfc / tpiba2
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!
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ELSE
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!
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gcutms = gcutm
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!
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END IF
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!
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nks = nkstot
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!
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END SUBROUTINE set_dimensions
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!
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END SUBROUTINE read_file
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