/usr/share/psi4/plugin/scf/pymodule.py.template is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# @BEGIN LICENSE
#
# @plugin@ by Psi4 Developer, a plugin to:
#
# Psi4: an open-source quantum chemistry software package
#
# Copyright (c) 2007-2017 The Psi4 Developers.
#
# The copyrights for code used from other parties are included in
# the corresponding files.
#
# This file is part of Psi4.
#
# Psi4 is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, version 3.
#
# Psi4 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 Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License along
# with Psi4; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# @END LICENSE
#
import psi4
import psi4.driver.p4util as p4util
from psi4.driver.procrouting import proc_util
def run_@plugin@(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
@plugin@ can be called via :py:func:`~driver.energy`. For scf plugins.
>>> energy('@plugin@')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.core.set_local_option('@PLUGIN@', 'PRINT', 1)
# Build a new blank wavefunction to pass into scf
@plugin@_molecule = kwargs.get('molecule', psi4.core.get_active_molecule())
if @plugin@_molecule.schoenflies_symbol() != 'c1':
psi4.core.print_out("This SCF code must be run in c1 symmetry, switching\n")
@plugin@_molecule = @plugin@_molecule.clone()
@plugin@_molecule.reset_point_group('c1')
@plugin@_molecule.update_geometry()
new_wfn = psi4.core.Wavefunction.build(@plugin@_molecule, psi4.core.get_global_option('BASIS'))
@plugin@_wfn = psi4.core.plugin('@plugin@.so', new_wfn)
psi4.set_variable('CURRENT ENERGY', @plugin@_wfn.energy())
if kwargs.get('ref_wfn', False):
return (@plugin@_wfn, @plugin@_wfn.energy())
else:
return @plugin@_wfn.energy()
# Integration with driver routines
psi4.driver.procedures['energy']['@plugin@'] = run_@plugin@
def exampleFN():
# Your Python code goes here
pass
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