#!/usr/bin/env python
# Copyright 2014-2022 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.
#
# Author: Qiming Sun <osirpt.sun@gmail.com>
#
'''
4-component Dirac-Kohn-Sham
'''
import numpy
from pyscf import lib
from pyscf.lib import logger
from pyscf.scf import dhf
from pyscf.dft import rks
from pyscf.dft import gks
from pyscf.dft import r_numint
[docs]
@lib.with_doc(gks.get_veff.__doc__)
def get_veff(ks, mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1):
if ks.nlc or ks._numint.libxc.is_nlc(ks.xc):
raise NotImplementedError(f'NLC functional {ks.xc} + {ks.nlc}')
return gks.get_veff(ks, mol, dm, dm_last, vhf_last, hermi)
[docs]
def energy_elec(ks, dm=None, h1e=None, vhf=None):
r'''Electronic part of DKS energy.
Note this function has side effects which cause mf.scf_summary updated.
Args:
ks : an instance of DFT class
dm : 2D ndarray
one-partical density matrix
h1e : 2D ndarray
Core hamiltonian
Returns:
DKS electronic energy and the 2-electron contribution
'''
e1, e2 = rks.energy_elec(ks, dm, h1e, vhf)
if not ks.with_ssss and ks.ssss_approx == 'Visscher':
e2 += dhf._vischer_ssss_correction(ks, dm)
ks.scf_summary['e2'] = e2
return e1, e2
[docs]
class KohnShamDFT(rks.KohnShamDFT):
def __init__(self, xc='LDA,VWN'):
rks.KohnShamDFT.__init__(self, xc)
self._numint = r_numint.RNumInt()
[docs]
def dump_flags(self, verbose=None):
rks.KohnShamDFT.dump_flags(self, verbose)
logger.info(self, 'collinear = %s', self._numint.collinear)
if self._numint.collinear[0] == 'm':
logger.info(self, 'mcfun spin_samples = %s', self._numint.spin_samples)
logger.info(self, 'mcfun collinear_thrd = %s', self._numint.collinear_thrd)
logger.info(self, 'mcfun collinear_samples = %s', self._numint.collinear_samples)
return self
get_veff = gks.get_veff
energy_elec = gks.energy_elec
@property
def collinear(self):
return self._numint.collinear
@collinear.setter
def collinear(self, val):
self._numint.collinear = val
[docs]
def to_rhf(self):
raise RuntimeError
[docs]
def to_uhf(self):
raise RuntimeError
[docs]
def to_ghf(self):
raise RuntimeError
[docs]
def to_rks(self, xc=None):
raise RuntimeError
[docs]
def to_uks(self, xc=None):
raise RuntimeError
[docs]
def to_gks(self, xc=None):
raise RuntimeError
[docs]
def to_dhf(self):
'''Convert the input mean-field object to a DHF object.
Note this conversion only changes the class of the mean-field object.
The total energy and wave-function are the same as them in the input
mean-field object.
'''
mf = self.view(dhf.DHF)
mf.converged = False
return mf
to_hf = to_dhf
[docs]
def to_dks(self, xc=None):
if xc is not None and xc != self.xc:
mf = self.copy()
mf.xc = xc
mf.converged = False
return self
to_ks = to_dks
[docs]
class DKS(KohnShamDFT, dhf.DHF):
'''Kramers unrestricted Dirac-Kohn-Sham'''
def __init__(self, mol, xc='LDA,VWN'):
dhf.DHF.__init__(self, mol)
KohnShamDFT.__init__(self, xc)
[docs]
def dump_flags(self, verbose=None):
dhf.DHF.dump_flags(self, verbose)
KohnShamDFT.dump_flags(self, verbose)
return self
[docs]
def x2c1e(self):
from pyscf.x2c import dft
x2chf = dft.UKS(self.mol)
x2chf.__dict__.update(self.__dict__)
return x2chf
x2c = x2c1e
UKS = UDKS = DKS
[docs]
class RDKS(DKS, dhf.RDHF):
'''Kramers restricted Dirac-Kohn-Sham'''
def __init__(self, mol, xc='LDA,VWN'):
dhf.RDHF.__init__(self, mol)
KohnShamDFT.__init__(self, xc)
[docs]
def x2c1e(self):
from pyscf.x2c import dft
x2chf = dft.RKS(self.mol)
x2chf.__dict__.update(self.__dict__)
return x2chf
x2c = x2c1e
[docs]
def to_dhf(self):
'''Convert the input mean-field object to a DHF object.
Note this conversion only changes the class of the mean-field object.
The total energy and wave-function are the same as them in the input
mean-field object.
'''
mf = self.view(dhf.RDHF)
mf.converged = False
return mf
RKS = RDKS