def test_init_denisty_fit(self):
from pyscf.df import df_jk
from pyscf import cc
from pyscf.cc import dfccsd
self.assertTrue(isinstance(df.density_fit(scf.RHF(mol)), df_jk._DFHF))
self.assertTrue(isinstance(df.density_fit(cc.CCSD(scf.RHF(mol))),
dfccsd.RCCSD))
def DFCASCI(mf, ncas, nelecas, auxbasis=None, **kwargs):
mf = _convert_to_rhf(mf, False)
if mf.mol.symmetry:
mc = casci_symm.CASCI(mf, ncas, nelecas, **kwargs)
else:
mc = casci.CASCI(mf, ncas, nelecas, **kwargs)
return df.density_fit(mc, auxbasis)
def DFCASCI(mf, ncas, nelecas, auxbasis=None, **kwargs):
mf = _convert_to_rhf(mf, False)
if mf.mol.symmetry:
mc = casci_symm.CASCI(mf, ncas, nelecas, **kwargs)
else:
mc = casci.CASCI(mf, ncas, nelecas, **kwargs)
return df.density_fit(mc, auxbasis)
def density_fit(mc, auxbasis=None, with_df=None):
if hasattr(mc._scf, 'with_df') and mc._scf.with_df:
return df.density_fit(mc, auxbasis, with_df)
else:
from pyscf.lib import logger
logger.warn(mc, 'NOTE: approx_hessian function is available for DF orbital hessian!\n'
'The CASSCF object is built on normal SCF object %s '
'(without density fitting). Currently, this density_fit '
'function will call approx_hessian to approximate orbital '
'hessian for backward compatibility.\n'
'In the future release, it will be removed and the '
'density_fit function will only generate DF-CASSCF method.',
mc._scf.__class__)
return approx_hessian(mc, auxbasis, with_df)
def density_fit(mc, auxbasis=None, with_df=None):
if hasattr(mc._scf, 'with_df') and mc._scf.with_df:
return df.density_fit(mc, auxbasis, with_df)
else:
from pyscf.lib import logger
logger.warn(mc, 'NOTE: approx_hessian function is available for DF orbital hessian!\n'
'The CASSCF object is built on normal SCF object %s '
'(without density fitting). Currently, this density_fit '
'function will call approx_hessian to approximate orbital '
'hessian for backward compatibility.\n'
'In the future release, it will be removed and the '
'density_fit function will only generate DF-CASSCF method.',
mc._scf.__class__)
return approx_hessian(mc, auxbasis, with_df)
examples/pbc/11-gamma_point_all_electron_scf.py ''' from pyscf import gto, scf, df from pyscf.pbc import gto as pgto from pyscf.pbc import dft as pdft from pyscf.pbc import df as pdf # # Method 1: Initialize a DF-SCF object based on the given SCF object. # # An attribute .with_df is created in the DF-SCF object. with_df attribute # holds all methods and informations of the DF integrals. # mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='ccpvdz') mf = df.density_fit(scf.RHF(mol), auxbasis='weigend') print(mf.with_df) mf.kernel() # # Method 2: SCF object has density_fit method. # mf = scf.RHF(mol).density_fit(auxbasis='weigend') mf.kernel() # DF method can be switched off by assigning None to with_df object mf.with_df = None mf.kernel() # # In PBC calculations, DF/MDF method should be used for all-electron
examples/pbc/11-gamma_point_all_electron_scf.py ''' from pyscf import gto, scf, df from pyscf.pbc import gto as pgto from pyscf.pbc import dft as pdft from pyscf.pbc import df as pdf # # Method 1: Initialize a DF-SCF object based on the given SCF object. # # An attribute .with_df is created in the DF-SCF object. with_df attribute # holds all methods and informations of the DF integrals. # mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='ccpvdz') mf = df.density_fit(scf.RHF(mol), auxbasis='weigend') print(mf.with_df) mf.kernel() # # Method 2: SCF object has density_fit method. # mf = scf.RHF(mol).density_fit(auxbasis='weigend') mf.kernel() # DF method can be switched off by assigning None to with_df object mf.with_df = None mf.kernel() #
