# Copyright 2014-2020 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
from pyscf.solvent import ddcosmo
from pyscf.solvent import pcm
from pyscf.solvent import smd
[docs]
def ddCOSMO(method_or_mol, solvent_obj=None, dm=None):
'''Initialize ddCOSMO model.
Examples:
>>> mf = ddCOSMO(scf.RHF(mol))
>>> mf.kernel()
>>> sol = ddCOSMO(mol)
>>> mc = ddCOSMO(CASCI(mf, 6, 6), sol)
>>> mc.kernel()
'''
from pyscf import gto
from pyscf import scf, mcscf
from pyscf import tdscf
if isinstance(method_or_mol, gto.mole.Mole):
return ddcosmo.DDCOSMO(method_or_mol)
method = method_or_mol
if isinstance(method, scf.hf.SCF):
return ddcosmo.ddcosmo_for_scf(method, solvent_obj, dm)
elif isinstance(method, mcscf.casci.CASBase):
if isinstance(method, mcscf.mc1step.CASSCF):
return ddcosmo.ddcosmo_for_casscf(method, solvent_obj, dm)
elif isinstance(method, mcscf.casci.CASCI):
return ddcosmo.ddcosmo_for_casci(method, solvent_obj, dm)
elif isinstance(method, tdscf.rhf.TDBase):
return ddcosmo.ddcosmo_for_tdscf(method, solvent_obj, dm)
elif hasattr(method, '_scf'):
return ddcosmo.ddcosmo_for_post_scf(method, solvent_obj, dm)
raise RuntimeError(f'ddCOSMO for {method} not available')
DDCOSMO = ddCOSMO
[docs]
def ddPCM(method_or_mol, solvent_obj=None, dm=None):
'''Initialize ddPCM model.
Examples:
>>> mf = ddPCM(scf.RHF(mol))
>>> mf.kernel()
>>> sol = ddPCM(mol)
>>> mc = ddPCM(CASCI(mf, 6, 6), sol)
>>> mc.kernel()
'''
from pyscf import gto
from pyscf import scf, mcscf
from pyscf import tdscf
from pyscf.solvent import ddpcm
if isinstance(method_or_mol, gto.mole.Mole):
return ddpcm.DDPCM(method_or_mol)
method = method_or_mol
if isinstance(method, scf.hf.SCF):
return ddpcm.ddpcm_for_scf(method, solvent_obj, dm)
elif isinstance(method, mcscf.casci.CASBase):
if isinstance(method, mcscf.mc1step.CASSCF):
return ddpcm.ddpcm_for_casscf(method, solvent_obj, dm)
elif isinstance(method, mcscf.casci.CASCI):
return ddpcm.ddpcm_for_casci(method, solvent_obj, dm)
elif isinstance(method, tdscf.rhf.TDBase):
return ddpcm.ddpcm_for_tdscf(method, solvent_obj, dm)
elif hasattr(method, '_scf'):
return ddpcm.ddpcm_for_post_scf(method, solvent_obj, dm)
raise RuntimeError(f'ddPCM for {method} not available')
DDPCM = ddPCM
[docs]
def PE(method_or_mol, solvent_obj=None, dm=None):
'''Initialize polarizable embedding model.
Args:
method_or_mol (pyscf method object or gto.Mole object)
If method_or_mol is gto.Mole object, this function returns a
PolEmbed object constructed with this Mole object.
solvent_obj (PolEmbed object or dictionary with options or str)
If solvent_obj is an object of PolEmbed class, the PE-enabled
method will be created using solvent_obj.
If solvent_obj is dict or str, a PolEmbed object will
be created first with the solvent_obj, on top of which PE-enabled
method will be created.
Examples:
>>> pe_options = {"potfile": "pyframe.pot"}
>>> mf = PE(scf.RHF(mol), pe_options)
>>> mf.kernel()
'''
from pyscf.solvent import pol_embed
from pyscf import gto, scf, mcscf, tdscf
if isinstance(method_or_mol, gto.mole.Mole):
return pol_embed.PolEmbed(method_or_mol, solvent_obj)
method = method_or_mol
if isinstance(method, scf.hf.SCF):
assert solvent_obj is not None
return pol_embed.pe_for_scf(method, solvent_obj, dm)
if solvent_obj is None:
solvent_obj = method._scf.with_solvent
if isinstance(method, mcscf.casci.CASBase):
if isinstance(method, mcscf.mc1step.CASSCF):
return pol_embed.pe_for_casscf(method, solvent_obj, dm)
elif isinstance(method, mcscf.casci.CASCI):
return pol_embed.pe_for_casci(method, solvent_obj, dm)
elif isinstance(method, tdscf.rhf.TDBase):
return pol_embed.pe_for_tdscf(method, solvent_obj, dm)
elif hasattr(method, '_scf'):
return pol_embed.pe_for_post_scf(method, solvent_obj, dm)
raise RuntimeError(f'PolEmbed for {method} not available')
[docs]
def PCM(method_or_mol, solvent_obj=None, dm=None):
'''Initialize PCM model.
Examples:
>>> mf = PCM(scf.RHF(mol))
>>> mf.kernel()
>>> sol = PCM(mol)
>>> mc = PCM(CASCI(mf, 6, 6), sol)
>>> mc.kernel()
'''
from pyscf import gto
from pyscf import scf, mcscf
from pyscf import tdscf
if isinstance(method_or_mol, gto.mole.Mole):
return pcm.PCM(method_or_mol)
method = method_or_mol
if isinstance(method, scf.hf.SCF):
return pcm.pcm_for_scf(method, solvent_obj, dm)
elif isinstance(method, mcscf.casci.CASBase):
if isinstance(method, mcscf.mc1step.CASSCF):
return pcm.pcm_for_casscf(method, solvent_obj, dm)
elif isinstance(method, mcscf.casci.CASCI):
return pcm.pcm_for_casci(method, solvent_obj, dm)
elif isinstance(method, tdscf.rhf.TDBase):
return pcm.pcm_for_tdscf(method, solvent_obj, dm)
elif hasattr(method, '_scf'):
return pcm.pcm_for_post_scf(method, solvent_obj, dm)
raise RuntimeError(f'PCM for {method} not available')
PCM = PCM
[docs]
def SMD(method_or_mol, solvent_obj=None, dm=None):
'''Initialize PCM model.
Examples:
>>> mf = PCM(scf.RHF(mol))
>>> mf.kernel()
>>> sol = PCM(mol)
>>> mc = PCM(CASCI(mf, 6, 6), sol)
>>> mc.kernel()
'''
from pyscf import gto
from pyscf import scf
method = method_or_mol
if isinstance(method, gto.mole.Mole):
return smd.SMD(method)
elif isinstance(method, scf.hf.SCF):
return smd.smd_for_scf(method, solvent_obj, dm)
raise RuntimeError(f'SMD for {method} not available')
SMD = SMD
