mirror of https://gitlab.com/QEF/q-e.git
44 lines
1.2 KiB
Fortran
44 lines
1.2 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF 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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PROGRAM uspp2upf
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!---------------------------------------------------------------------
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!
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! Convert a pseudopotential written in Vanderbilt format
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! (unformatted) to unified pseudopotential format
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!
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IMPLICIT NONE
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CHARACTER(len=256) filein, fileout
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!
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!
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IF ( TRIM(filein) == ' ') &
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CALL errore ('uspp2upf', 'usage: uspp2upf "file-to-be-converted"', 1)
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CALL get_file ( filein )
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OPEN(unit=1,file=filein,status='old',form='unformatted')
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CALL read_uspp(1)
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CLOSE (unit=1)
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! convert variables read from Vanderbilt format into those needed
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! by the upf format - add missing quantities
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CALL convert_uspp
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fileout=trim(filein)//'.UPF'
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PRINT '(''Output PP file in UPF format : '',a)', fileout
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OPEN(unit=2,file=fileout,status='unknown',form='formatted')
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CALL write_upf(2)
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CLOSE (unit=2)
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STOP
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20 WRITE (6,'("uspp2upf: error reading pseudopotential file name")')
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STOP
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END PROGRAM uspp2upf
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