! ! 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 . ! ! !--------------------------------------------------------------------- PROGRAM vdb2upf !--------------------------------------------------------------------- ! ! Convert a pseudopotential written in Vanderbilt format ! (formatted) to unified pseudopotential format ! IMPLICIT NONE CHARACTER(len=256) filein, fileout ! ! IF ( trim(filein) == ' ') & CALL errore ('vdb2upf', 'usage: vdb2upf "file-to-be-converted"', 1) CALL get_file ( filein ) 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_v1(2) CLOSE (unit=2) STOP END PROGRAM vdb2upf