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): from pyscf import scf mf = scf.addons.convert_to_rhf(mf, convert_df=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_or_mol, ncas, nelecas, auxbasis=None, ncore=None): from pyscf import gto from pyscf import scf if isinstance(mf_or_mol, gto.Mole): mf = scf.RHF(mf_or_mol).density_fit() else: mf = mf_or_mol if isinstance(mf, scf.uhf.UHF): mf = scf.addons.convert_to_rhf(mf, remove_df=False) if mf.mol.symmetry: mc = casci_symm.CASCI(mf, ncas, nelecas, ncore) else: mc = casci.CASCI(mf, ncas, nelecas, ncore) return df.density_fit(mc, auxbasis)
def CASCI(mf, ncas, nelecas, **kwargs): from pyscf import gto if isinstance(mf, gto.Mole): raise RuntimeError(''' You see this error message because of the API updates in pyscf v0.10. In the new API, the first argument of CASSCF/CASCI class is HF objects. e.g. mc = mcscf.CASCI(mf, norb, nelec) Please see http://sunqm.net/pyscf/code-rule.html#api-rules for the details of API conventions''') mf = _convert_to_rhf(mf) if mf.mol.symmetry: mc = casci_symm.CASCI(mf, ncas, nelecas, **kwargs) else: mc = casci.CASCI(mf, ncas, nelecas, **kwargs) return mc
def CASCI(mf_or_mol, ncas, nelecas, ncore=None): from pyscf import gto from pyscf import scf if isinstance(mf_or_mol, gto.Mole): mf = scf.RHF(mf_or_mol) else: mf = mf_or_mol if isinstance(mf, scf.uhf.UHF): mf = scf.addons.convert_to_rhf(mf) if getattr(mf, 'with_df', None): return DFCASCI(mf, ncas, nelecas, ncore) if mf.mol.symmetry: mc = casci_symm.CASCI(mf, ncas, nelecas, ncore) else: mc = casci.CASCI(mf, ncas, nelecas, ncore) return mc