Source code for psi4.driver.ipi_broker

# Psi4: an open-source quantum chemistry software package
# Copyright (c) 2019-2022 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
# 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.

__all__ = [

import sys
import time
from typing import Dict, Optional, Union

import numpy as np

import psi4
    from ipi.interfaces.clients import Client
    ipi_available = True
except ImportError:
    ipi_available = False

    # Define Client to enable testing of the Broker in the unittests
    class Client():

[docs]class IPIBroker(Client): """Interface implementation between i-PI ( and |PSIfour|.""" def __init__(self, LOT, options=None, serverdata=False, molecule=None): self.serverdata = serverdata if not ipi_available: psi4.core.print_out("i-pi is not available for import: ") psi4.core.print_out("The broker infrastructure will not be available!\n") super(IPIBroker, self).__init__() elif serverdata: mode, address, port = serverdata.split(":") mode = mode.lower() super(IPIBroker, self).__init__(address=address, port=port, mode=mode) else: super(IPIBroker, self).__init__(_socket=False) self.LOT = LOT self.options = options if options else {} if molecule is None: molecule = psi4.core.get_active_molecule() self.initial_molecule = molecule assert self.initial_molecule.orientation_fixed(), "Orientation must be fixed!" assert self.initial_molecule.point_group().symbol() == "c1", "Symmetry must be 'c1'!" names = [self.initial_molecule.symbol(i) for i in range(self.initial_molecule.natom())] psi4.core.print_out("Initial atoms %s\n" % names) self.atoms_list = names psi4.core.print_out("Psi4 options:\n") for item, value in self.options.items(): psi4.core.print_out("%s %s\n" % (item, value)) psi4.core.set_global_option(item, value) psi4.core.IO.set_default_namespace("xwrapper") self.timing = {} atoms = np.array(self.initial_molecule.geometry()) psi4.core.print_out("Initial atoms %s\n" % atoms) psi4.core.print_out("Force:\n") self._positions = atoms self._callback = self.callback self._nat = np.int32(len(atoms)) def calculate_force(self, pos=None, **kwargs): """Fetch force, energy of PSI. Arguments: - pos: positions of the atoms as array. If None, the positions of the current active molecule is used. """ if pos is None: molecule = psi4.core.get_active_molecule() pos = np.array(molecule.geometry()) self._force, self._potential = self.callback(pos, **kwargs) return self._force, self._potential def callback(self, pos, **kwargs): """Initialize psi with new positions and calculate force. Arguments: - pos: positions of the atoms as array. """ self.initial_molecule.set_geometry(psi4.core.Matrix.from_array(pos)) self.calculate_gradient(self.LOT, pos=pos, **kwargs) self._potential = psi4.variable('CURRENT ENERGY') self._force = -np.array(self.grd) self._vir = np.array([[0.0,0.0,0.0],[0.0,0.0,0.0],[0.0,0.0,0.0]]) return self._force, np.float64(self._potential) def calculate_gradient(self, LOT, bypass_scf=False, **kwargs): """Calculate the gradient with @LOT. When bypass_scf=True a hf energy calculation has been done before. """ start = time.time() self.grd = psi4.gradient(LOT, bypass_scf=bypass_scf, **kwargs) time_needed = time.time() - start self.timing[LOT] = self.timing.get(LOT, []) + [time_needed]
[docs]def ipi_broker( LOT: str, molecule: Optional[psi4.core.Molecule] = None, serverdata: Union[str, bool] = False, options: Optional[Dict] = None ) -> IPIBroker: """Runs :class:`~psi4.driver.ipi_broker.IPIBroker` to connect to i-PI ( Parameters ---------- LOT level of theory molecule Initial molecule serverdata Configuration where to connect to ipi options any additional Psi4 options """ b = IPIBroker(LOT, molecule=molecule, serverdata=serverdata, options=options) try: if b.serverdata: else: return b except KeyboardInterrupt: psi4.core.print_out("Killing IPIBroker\n") b.__del__() # lgtm [py/explicit-call-to-delete] sys.exit(1)