mirror of https://gitlab.com/QEF/q-e.git
76 lines
2.3 KiB
Fortran
76 lines
2.3 KiB
Fortran
!
|
|
! Copyright (C) 2001-2003 PWSCF group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!
|
|
!----------------------------------------------------------------------------
|
|
SUBROUTINE openfil()
|
|
!----------------------------------------------------------------------------
|
|
!
|
|
! ... This routine opens some files needed to the self consistent run,
|
|
! ... sets various file names, units, record lengths
|
|
! ... All units are set in Modules/io_files.f90
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE io_global, ONLY : stdout
|
|
USE basis, ONLY : natomwfc, startingwfc
|
|
USE wvfct, ONLY : nbnd, npwx
|
|
USE ldaU, ONLY : lda_plus_U
|
|
USE io_files, ONLY : prefix, iunpun, iunat, iunwfc, iunigk, &
|
|
nwordwfc, nwordatwfc
|
|
USE restart_module, ONLY : readfile_new
|
|
USE noncollin_module, ONLY : npol
|
|
USE mp_global, ONLY : kunit
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
LOGICAL :: exst
|
|
INTEGER :: ierr
|
|
REAL(KIND=DP) :: edum(1,1), wdum(1,1)
|
|
!
|
|
!
|
|
! ... nwordwfc is the record length for the direct-access file
|
|
! ... containing wavefunctions
|
|
!
|
|
nwordwfc = 2 * nbnd * npwx * npol
|
|
!
|
|
CALL diropn( iunwfc, TRIM( prefix )//'.wfc', nwordwfc, exst )
|
|
!
|
|
IF ( startingwfc == 'file' .AND. .NOT. exst ) THEN
|
|
!
|
|
CALL readfile_new( 'wave', iunpun, edum, wdum, kunit, nwordwfc, &
|
|
iunwfc, ierr )
|
|
!
|
|
IF ( ierr > 0 ) THEN
|
|
!
|
|
WRITE( stdout, '(5X,"Cannot read wfc file: not found")' )
|
|
!
|
|
startingwfc = 'atomic'
|
|
!
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
! ... Needed for LDA+U
|
|
!
|
|
! ... iunat contains the orthogonalized wfcs
|
|
! ... iunocc contains the atomic occupations computed in new_ns
|
|
! ... it is opened and closed for each reading-writing operation
|
|
!
|
|
nwordatwfc = 2 * npwx * natomwfc * npol
|
|
!
|
|
IF ( lda_plus_u ) &
|
|
CALL diropn( iunat, TRIM( prefix )//'.atwfc', nwordatwfc, exst )
|
|
!
|
|
! ... iunigk contains the number of PW and the indices igk
|
|
! ... Note that unit 15 is reserved for error messages
|
|
!
|
|
CALL seqopn( iunigk, TRIM( prefix )//'.igk', 'UNFORMATTED', exst )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE openfil
|