mirror of https://gitlab.com/QEF/q-e.git
64 lines
1.9 KiB
Fortran
64 lines
1.9 KiB
Fortran
!
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!----------------------------------------------------------------------------
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SUBROUTINE openfile_school()
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!----------------------------------------------------------------------------
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!
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! ... This routine opens all files needed to the self consistent run,
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! ... sets various file names, units, record lengths
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!
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USE kinds, ONLY : DP
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USE wvfct, ONLY : nbnd, npwx
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USE io_files, ONLY : prefix, iunwfc, nwordwfc, iunsat, nwordatwfc, diropn
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USE noncollin_module, ONLY : npol
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USE ldaU, ONLY : lda_plus_u
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USE basis, ONLY : natomwfc
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USE ions_base, ONLY : nat, ityp
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USE noncollin_module, ONLY : noncolin
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USE upf_ions, ONLY : n_atom_wfc
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!
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IMPLICIT NONE
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!
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LOGICAL :: exst
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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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nwordwfc = nbnd * npwx * npol
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!
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CALL diropn( iunwfc, 'wfc', 2*nwordwfc, exst )
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!
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IF ( .NOT. exst ) THEN
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call errore ('openfile_school','file '//TRIM( prefix )//'.wfc'//' not found',1)
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END IF
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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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natomwfc = n_atom_wfc( nat, ityp, noncolin )
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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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IF ( .NOT. exst ) THEN
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call errore ('openfile_school','file '//TRIM( prefix )//'.atwfc'//' not found',1)
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END IF
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CALL diropn( iunsat, 'satwfc', nwordatwfc, exst )
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IF ( .NOT. exst ) THEN
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call errore ('openfile_school','file '//TRIM( prefix )//'.satwfc'//' not found',1)
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END IF
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END IF
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!
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RETURN
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!
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END SUBROUTINE openfile_school
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