/usr/share/psi4/plugin/ambit/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 post-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('MYPLUGIN', 'PRINT', 1)
# Compute a SCF reference, a wavefunction is return which holds the molecule used, orbitals
# Fock matrices, and more
print('Attention! This SCF may be density-fitted.')
ref_wfn = kwargs.get('ref_wfn', None)
if ref_wfn is None:
ref_wfn = psi4.driver.scf_helper(name, **kwargs)
# Ensure IWL files have been written when not using DF/CD
proc_util.check_iwl_file_from_scf_type(psi4.core.get_option('SCF', 'SCF_TYPE'), ref_wfn)
# Ensure the DF basis set is loaded before calling the plugin
aux_basis = psi4.core.BasisSet.build(ref_wfn.molecule(), "DF_BASIS_MP2",
psi4.core.get_option("DFMP2", "DF_BASIS_MP2"),
"RIFIT", psi4.core.get_global_option("BASIS"))
ref_wfn.set_basisset("DF_BASIS_MP2", aux_basis)
# Call the Psi4 plugin
# Please note that setting the reference wavefunction in this way is ONLY for plugins
@plugin@_wfn = psi4.core.plugin('@plugin@.so', ref_wfn)
return @plugin@_wfn
# Integration with driver routines
psi4.driver.procedures['energy']['@plugin@'] = run_@plugin@
def exampleFN():
# Your Python code goes here
pass
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