pymodule.py

#
# @BEGIN LICENSE
#
# mp2f12 by Erica Mitchell, a plugin to:
#
# Psi4: an open-source quantum chemistry software package
#
# Copyright (c) 2007-2021 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
from psi4.core import OrbitalSpace

def run_mp2f12(name, **kwargs):
    r"""Function encoding sequence of PSI module and plugin calls so that
    mp2f12 can be called via :py:func:`~driver.energy`. For post-scf plugins.

    >>> energy("mp2f12")

    """
    lowername = name.lower()
    kwargs = p4util.kwargs_lower(kwargs)

    # Ensure that SCF and MP2 are run with CONV if F12_TYPE is CONV
    if "CONV" in psi4.core.get_local_option("MP2F12", "F12_TYPE"):
        psi4.core.set_global_option("MP2_TYPE", "CONV")

    # Ensure that SCF and MP2 are run with DF if F12_TYPE is DF
    # Set DF_BASIS_* to all be the same
    if "DF" in psi4.core.get_local_option("MP2F12", "F12_TYPE"):
        dfbs = psi4.core.get_local_option("MP2F12", "DF_BASIS_F12")
        psi4.core.set_global_option("SCF_TYPE", "DF")
        psi4.core.set_local_option("SCF", "DF_BASIS_SCF", dfbs)
        psi4.core.set_global_option("MP2_TYPE", "DF")
        psi4.core.set_local_option("DFMP2", "DF_BASIS_MP2", dfbs)

    # Compute a MP2 reference, a wavefunction is return which holds the molecule used, orbitals
    # Fock matrices, and more
    ref_wfn = kwargs.get("ref_wfn", None)
    if ref_wfn == None:
        e_mp2, ref_wfn = psi4.driver.energy("mp2", return_wfn = True)
        cabs = build_cabs(ref_wfn)
    ref_wfn.set_basisset("CABS", cabs)

    # 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)

    return psi4.core.plugin("mp2f12.so", ref_wfn)


# Integration with driver routines
psi4.driver.procedures["energy"]["mp2f12"] = run_mp2f12

def build_cabs(wfn):
    """
    Builds and returns CABS
    Provide wave function from RHF,
    OBS, and tolerance for linear dependence
    """
    keys = ["BASIS","CABS_BASIS"]
    targets = []
    roles = ["ORBITAL","F12"]
    others = []
    targets.append(psi4.core.get_global_option("BASIS"))
    targets.append(psi4.core.get_local_option("MP2F12", "CABS_BASIS"))
    others.append(psi4.core.get_global_option("BASIS"))
    others.append(psi4.core.get_global_option("BASIS"))

    # Creates combined basis set in Python
    mol = wfn.molecule()
    combined = psi4.driver.qcdb.libmintsbasisset.BasisSet.pyconstruct_combined(mol.save_string_xyz(), keys, targets, roles, others)
    cabs = psi4.core.BasisSet.construct_from_pydict(mol, combined, combined["puream"])
    return cabs