mirror of https://github.com/QMCPACK/qmcpack.git
96 lines
3.1 KiB
Python
Executable File
96 lines
3.1 KiB
Python
Executable File
#! /usr/bin/env python3
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import argparse
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import sys
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from afqmctools.hamiltonian.converter import (
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read_qmcpack_hamiltonian,
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write_fcidump,
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write_fcidump_kpoint
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)
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def parse_args(args):
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"""Parse command-line arguments.
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Parameters
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----------
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args : list of strings
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command-line arguments.
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Returns
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-------
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options : :class:`argparse.ArgumentParser`
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Command line arguments.
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"""
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parser = argparse.ArgumentParser(description = __doc__)
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parser.add_argument('-i', '--input', dest='input_file', type=str,
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default=None, help='Input AFQMC hamiltonian file.')
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parser.add_argument('-o', '--output', dest='output_file',
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type=str, default='FCIDUMP',
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help='Output file for FCIDUMP.')
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parser.add_argument('-s', '--symmetry', dest='symm',
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type=int, default=1,
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help='Symmetry of integral file (1,4,8).')
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parser.add_argument('-t', '--tol', dest='tol',
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type=float, default=1e-12,
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help='Cutoff for integrals.')
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parser.add_argument('-c', '--complex', dest='cplx',
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action='store_true', default=False,
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help='Whether to write integrals as complex numbers.')
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parser.add_argument('--complex-paren', dest='cplx_paren',
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action='store_true', default=False,
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help='Whether to write FORTRAN format complex numbers.')
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parser.add_argument('-v', '--verbose', dest='verbose',
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action='store_true', default=False,
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help='Verbose output.')
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options = parser.parse_args(args)
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if not options.input_file:
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parser.print_help()
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sys.exit(1)
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return options
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def main(args):
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"""Convert FCIDUMP to QMCPACK readable Hamiltonian format.
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Parameters
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----------
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args : list of strings
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command-line arguments.
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"""
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options = parse_args(args)
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hamil = read_qmcpack_hamiltonian(options.input_file)
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if hamil is None:
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sys.exit()
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if hamil.get('qk_k2') is None:
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write_fcidump(options.output_file,
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hamil['hcore'],
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hamil['chol'],
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hamil['enuc'],
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hamil['nmo'],
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hamil['nelec'],
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tol=options.tol,
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sym=options.symm,
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cplx=options.cplx,
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paren=options.cplx_paren)
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else:
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write_fcidump_kpoint(options.output_file,
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hamil['hcore'],
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hamil['chol'],
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hamil['enuc'],
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hamil['nmo'],
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hamil['nelec'],
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hamil['nmo_pk'],
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hamil['qk_k2'],
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tol=options.tol,
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sym=options.symm,
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cplx=options.cplx,
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paren=options.cplx_paren)
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if __name__ == '__main__':
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main(sys.argv[1:])
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