Python PsiMod Examples

Example #1

File: pymodule.py Project: nsettje/variational_decomp_fci

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

Example #2

File: __init__.py Project: nsettje/variational_decomp_fci

"""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)