def from_pyscf(cls, hf):
''' Builds the RHF object from a pyscf.scf.hf.RHF object.
Parameters
----------
hf : pyscf.scf.hf.RHF
Hartree-Fock object
Returns
-------
hf : RHF
Hartree-Fock object
'''
_hf = RHF(mol.Molecule.from_pyscf(hf.mol))
_hf._pyscf = hf
if not getattr(hf, 'with_df', False):
_hf._eri_ao = util.restore(1, _hf.mol._pyscf.intor('int2e'),
hf.mol.nao)
else:
if hf.with_df._cderi is None:
hf.with_df.run()
_hf._eri_ao = lib.unpack_tril(hf.with_df._cderi)
return _hf
def _run(self, **kwargs):
if self.with_df:
self._pyscf = self._pyscf.density_fit()
self._pyscf.with_df.auxbasis = self.auxbasis
self._pyscf.run(**kwargs)
if self.check_stability:
for niter in range(1, self.stability_cycles + 1):
stability = self.stability()
if isinstance(stability, tuple):
internal, external = stability
else:
internal = stability
if np.allclose(internal, self._pyscf.mo_coeff):
if niter == self.stability_cycles:
if mpi.rank:
log.warn('Internal stability in HF not resolved.')
break
else:
rdm1 = self._pyscf.make_rdm1(internal, self._pyscf.mo_occ)
self._pyscf.scf(dm0=rdm1)
if not self.with_df:
self._eri_ao = util.restore(1, self.mol._pyscf.intor('int2e'),
self.nao)
else:
self._eri_ao = lib.unpack_tril(self._pyscf.with_df._cderi)
def from_pyscf(cls, hf):
''' Builds the GHF object from a pyscf.scf.hf.GHF object.
Parameters
----------
hf : pyscf.scf.hf.GHF
Hartree-Fock object
Returns
-------
hf : GHF
Hartree-Fock object
'''
_hf = GHF(mol.Molecule.from_pyscf(hf.mol))
_hf._pyscf = hf
_hf._eri_ao = util.restore(1, _hf.mol._pyscf.intor('int2e'),
hf.mol.nao)
return _hf
def from_pyscf(cls, ks):
''' Builds the UDFT object from a pyscf.dft.dft.UKS object.
Parameters
----------
ks : pyscf.dft.dft.UKS
Unrestricted Kohn-Sham object
Returns
-------
ks : UDFT
Unrestricted density-functional theory object
'''
_ks = UDFT(mol.Molecule.from_pyscf(ks.mol))
_ks._pyscf = ks
_ks._eri_ao = util.restore(1, _ks.mol._pyscf.intor('int2e'),
ks.mol.nao)
return _ks