mirror of https://gitlab.com/QEF/q-e.git
115 lines
3.4 KiB
Fortran
115 lines
3.4 KiB
Fortran
!
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! Copyright (C) 2001-2006 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, starting_wfc
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USE wvfct, ONLY : nbnd, npwx
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USE klist, ONLY : nks
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USE ldaU, ONLY : lda_plus_U
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USE io_files, ONLY : prefix, iunpun, iunat, iunsat, iunwfc, iunigk, &
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nwordwfc, nwordatwfc, iunefield, &
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tmp_dir, wfc_dir, iunefieldm, iunefieldp
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USE pw_restart, ONLY : pw_readfile
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USE noncollin_module, ONLY : npol
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USE bp, ONLY : lelfield
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USE buffers, ONLY : open_buffer
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USE control_flags, ONLY : io_level
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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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CHARACTER(LEN=256) :: tmp_dir_save
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!
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! ... tmp_dir may be replaced by wfc_dir for large files
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!
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tmp_dir_save = tmp_dir
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!
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IF ( wfc_dir /= 'undefined' ) THEN
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!
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WRITE( stdout, '(5X,"writing wfc files to a dedicated directory")' )
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!
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tmp_dir = wfc_dir
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!
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END IF
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!
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! ... nwordwfc is the record length (IN COMPLEX WORDS)
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! ... for the direct-access file containing wavefunctions
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!
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nwordwfc = nbnd*npwx*npol
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!
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! ... iunwfc=10: read/write wfc from/to file
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! ... iunwfc=-1: copy wfc to/from RAM
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!
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IF ( io_level > 0 ) THEN
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iunwfc = 10
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ELSE
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iunwfc = -1
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END IF
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CALL open_buffer( iunwfc, 'wfc', nwordwfc, nks, exst )
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!
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IF ( TRIM(starting_wfc) == 'file' .AND. .NOT. exst ) THEN
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!
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! ... wavefunctions are read from the "save" file and rewritten
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! ... (directly in pw_readfile) using the internal format
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!
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CALL pw_readfile( 'wave', ierr )
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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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starting_wfc = '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) atomic wfcs
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! ... iunsat contains the (orthogonalized) atomic wfcs * S
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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 ) then
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CALL diropn( iunat, 'atwfc', nwordatwfc, exst )
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CALL diropn( iunsat, 'satwfc', nwordatwfc, exst )
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END IF
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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 ) THEN
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CALL diropn( iunefield , 'ewfc' , 2*nwordwfc, exst )
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CALL diropn( iunefieldm, 'ewfcm', 2*nwordwfc, exst )
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CALL diropn( iunefieldp, 'ewfcp', 2*nwordwfc, exst )
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END IF
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!
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tmp_dir = tmp_dir_save
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!
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RETURN
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!
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END SUBROUTINE openfil
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