mirror of https://gitlab.com/QEF/q-e.git
103 lines
2.8 KiB
Fortran
103 lines
2.8 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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#include "machine.h"
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!---------------------------------------------------------------------
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program mypp2upf
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!---------------------------------------------------------------------
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!
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! Convert a pseudopotential written in a user-supplied format
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! to unified pseudopotential format - sample program
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!
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implicit none
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character(len=75) filein, fileout
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logical exst
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integer :: i,ierr,ilen
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integer, external :: iargc
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!
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i = iargc ()
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if (i.eq.0) then
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5 print '('' input PP file in your format > '',$)'
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read (5, '(a)', end = 20, err = 20) filein
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exst=filein.ne.' '
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if (.not. exst) go to 5
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inquire (file=filein,exist=exst)
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if(.not.exst) go to 5
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elseif (i.eq.1) then
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call getarg (1, filein)
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else
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print '('' usage: mypp2upf [input file] '')'
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stop
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endif
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open (unit = 1, file = filein, status = 'old', form = 'formatted')
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call read_mypp(1)
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close (1)
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! convert variables read from user-supplied format into those needed
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! by the upf format - add missing quantities
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call convert_mypp
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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 call errore ('mypp2upf', 'Reading pseudo file name ', 1)
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end program mypp2upf
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subroutine errore(a,b,n)
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character(len=*) :: a,b
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integer :: n
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write(6,'(//'' program '',a,'':'',a,''.'',8x,i8,8x,''stop'')') a,b,n
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stop
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end subroutine errore
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module mypp
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!
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! All variables read from user-supplied file format
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! Must have distinct names from variables in the "upf" module
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!
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end module mypp
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!
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! ----------------------------------------------------------
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subroutine read_mypp(iunps)
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! ----------------------------------------------------------
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!
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use mypp
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implicit none
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integer :: iunps
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!
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! ----------------------------------------------------------
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write (6,'(a)') 'Pseudopotential successfully read'
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! ----------------------------------------------------------
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!
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return
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100 call errore ('read_mypp', 'Reading pseudo file', 100 )
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end subroutine read_mypp
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! ----------------------------------------------------------
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subroutine convert_mypp
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! ----------------------------------------------------------
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!
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use mypp
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use upf
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implicit none
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! ----------------------------------------------------------
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write (6,'(a)') 'Pseudopotential successfully converted'
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! ----------------------------------------------------------
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return
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end subroutine convert_mypp
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