mirror of https://gitlab.com/QEF/q-e.git
103 lines
3.0 KiB
Fortran
103 lines
3.0 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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!
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!----------------------------------------------------------------------------
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SUBROUTINE openfil()
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!----------------------------------------------------------------------------
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!
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! ... This routine opens some files needed to the self consistent run,
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! ... sets various file names, units, record lengths
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! ... All units are set in Modules/io_files.f90
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!
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout
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USE basis, ONLY : natomwfc, startingwfc
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USE wvfct, ONLY : nbnd, npwx
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USE ldaU, ONLY : lda_plus_U
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USE io_files, ONLY : prefix, iunpun, iunat, iunwfc, iunigk, &
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nwordwfc, nwordatwfc, iunefield, &
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tmp_dir, wfc_dir
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USE pw_restart, ONLY : pw_readfile
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USE restart_module, ONLY : readfile_new
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USE noncollin_module, ONLY : npol
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USE mp_global, ONLY : kunit
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USE bp, ONLY : lelfield
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!
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IMPLICIT NONE
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!
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LOGICAL :: exst
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INTEGER :: ierr
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REAL(DP) :: edum(1,1), wdum(1,1)
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CHARACTER(len=256) :: tmp_dir_sav
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!
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!
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! ... nwordwfc is the record length for the direct-access file
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! ... containing wavefunctions
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!
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! we'll swap wfc_dir for tmp_dir for large files
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tmp_dir_sav = tmp_dir
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!
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! WRITE( stdout, '(5X,"openfil: wfc storage path = ",A)' ) TRIM(wfc_dir)
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IF (.not.(wfc_dir=='undefined')) THEN
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WRITE( stdout, '(5X,"writing wfc files to a dedicated directory")' )
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tmp_dir = wfc_dir
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ENDIF
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!
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nwordwfc = 2 * nbnd * npwx * npol
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!
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CALL diropn( iunwfc, 'wfc', nwordwfc, exst )
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!
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IF ( startingwfc == 'file' .AND. .NOT. exst ) THEN
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!
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#if defined (__NEWPUNCH)
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!
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CALL pw_readfile( 'wave', ierr )
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!
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#else
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!
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CALL readfile_new( 'wave', iunpun, edum, wdum, kunit, nwordwfc, &
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iunwfc, ierr )
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!
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#endif
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!
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IF ( ierr > 0 ) THEN
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!
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WRITE( stdout, '(5X,"Cannot read wfc file: not found")' )
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!
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startingwfc = 'atomic'
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!
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END IF
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!
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END IF
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!
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! ... Needed for LDA+U
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!
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! ... iunat contains the orthogonalized wfcs
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! ... iunocc contains the atomic occupations computed in new_ns
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! ... it is opened and closed for each reading-writing operation
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!
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nwordatwfc = 2 * npwx * natomwfc * npol
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!
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IF ( lda_plus_u ) &
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CALL diropn( iunat, 'atwfc', nwordatwfc, exst )
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!
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! ... iunigk contains the number of PW and the indices igk
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! ... Note that unit 15 is reserved for error messages
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!
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CALL seqopn( iunigk, 'igk', 'UNFORMATTED', exst )
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!
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! ... open units for electric field calculations
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!
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IF ( lelfield ) CALL diropn( iunefield, 'ewfc', nwordwfc, exst )
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!
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tmp_dir = tmp_dir_sav
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!
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RETURN
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!
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END SUBROUTINE openfil
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