mirror of https://gitlab.com/QEF/q-e.git
57 lines
1.6 KiB
Fortran
57 lines
1.6 KiB
Fortran
!
|
|
! Copyright (C) 2001 PWSCF group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file 'License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!
|
|
#include "f_defs.h"
|
|
!---------------------------------------------------------------------
|
|
program vdb2upf
|
|
!---------------------------------------------------------------------
|
|
!
|
|
! Convert a pseudopotential written in Vanderbilt format
|
|
! (formatted) to unified pseudopotential format
|
|
!
|
|
implicit none
|
|
character(len=256) filein, fileout
|
|
logical exst
|
|
integer :: i, ilen, ierr
|
|
integer, external :: iargc
|
|
!
|
|
i = iargc ()
|
|
if (i.eq.0) then
|
|
5 print '('' Input PP file in formatted Vanderbilt format > '',$)'
|
|
read (5, '(a)', end = 20, err = 20) filein
|
|
exst=filein.ne.' '
|
|
if (.not. exst) go to 5
|
|
inquire (file=filein,exist=exst)
|
|
if(.not.exst) go to 5
|
|
elseif (i.eq.1) then
|
|
call getarg(1, filein)
|
|
else
|
|
print '('' usage: vdb2upf [input file] '')'
|
|
stop
|
|
end if
|
|
|
|
open(unit=1,file=filein,status='old',form='formatted')
|
|
call read_vdb(1)
|
|
close (unit=1)
|
|
|
|
! convert variables read from Vanderbilt format into those needed
|
|
! by the upf format - add missing quantities
|
|
|
|
call convert_uspp
|
|
|
|
fileout=trim(filein)//'.UPF'
|
|
print '(''Output PP file in UPF format : '',a)', fileout
|
|
|
|
open(unit=2,file=fileout,status='unknown',form='formatted')
|
|
call write_upf(2)
|
|
close (unit=2)
|
|
|
|
stop
|
|
20 call errore ('vdb2upf', 'Reading pseudo file name ', 1)
|
|
end program vdb2upf
|