def run_variational_decomp_fci(name, **kwargs): r"""Function encoding sequence of PSI module and plugin calls so that variational_decomp_fci can be called via :py:func:`~driver.energy`. >>> energy('variational_decomp_fci') """ lowername = name.lower() kwargs = kwargs_lower(kwargs) # Your plugin's PsiMod run sequence goes here PsiMod.set_global_option('BASIS', 'sto-3g') PsiMod.set_local_option('VARIATIONAL_DECOMP_FCI', 'PRINT', 1) energy('scf', **kwargs) returnvalue = PsiMod.plugin('variational_decomp_fci.so') return returnvalue
"""Plugin docstring. """ __version__ = '0.1' __author__ = 'Psi4 Developer' # Load Python modules from pymodule import * # Load C++ plugin import os import PsiMod plugdir = os.path.split(os.path.abspath(__file__))[0] sofile = plugdir + '/' + os.path.split(plugdir)[1] + '.so' PsiMod.plugin_load(sofile)