#* **************************************************************************
#*
#* CDTK, Chemical Dynamics Toolkit
#* A modular system for chemical dynamics applications and more
#*
#* Copyright (C) 2011, 2012, 2013, 2014, 2015, 2016
#* Oriol Vendrell, DESY, <oriol.vendrell@desy.de>
#*
#* Copyright (C) 2017, 2018, 2019
#* Ralph Welsch, DESY, <ralph.welsch@desy.de>
#*
#* Copyright (C) 2020, 2021, 2022, 2023
#* Ludger Inhester, DESY, ludger.inhester@cfel.de
#*
#* This file is part of CDTK.
#*
#* CDTK is free software: you can redistribute it and/or modify
#* it under the terms of the GNU General Public License as published by
#* the Free Software Foundation, either version 3 of the License, or
#* (at your option) any later version.
#*
#* This program is distributed in the hope that it will be useful,
#* but WITHOUT ANY WARRANTY; without even the implied warranty of
#* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
#* GNU General Public License for more details.
#*
#* You should have received a copy of the GNU General Public License
#* along with this program. If not, see <http://www.gnu.org/licenses/>.
#*
#* **************************************************************************
import sys
from optparse import OptionParser
import numpy as np
import CDTK.Tools.Utils as uti
import CDTK.Interfaces.GamessUSInterface as gi
[docs]
def start():
"""
Wrapper for starting the program. Needed for good unit test coding.
"""
# --------------------------------------------------------------------------
# Parse command line options
# --------------------------------------------------------------------------
parser=OptionParser()
parser.add_option('-H','--hessian_file',
dest='hessian_file',
type='str',
default=None,
help='file with Hessian information')
parser.add_option('-t','--file_type',
dest='file_type',
type='str',
default='gamess',
help='File type {gamess|...}')
opts, args = parser.parse_args(sys.argv[1:])
if not sys.argv[1:]: # called without any option
parser.print_help()
sys.exit(0)
# get hessian from interface and write to stdout
if opts.file_type == 'gamess':
H = gi.parse_hessian(opts.hessian_file)
for hrow in H:
for h in hrow:
sys.stdout.write( ' {0: >16.12e}'.format(h) )
sys.stdout.write('\n')
if __name__ == "__main__":
start()