def __init__(self, mf, frozen=[], mo_energy=None, mo_coeff=None, mo_occ=None, rankt=None): """ Initialize RCCSDT """ # Simply copy some parameters from RHF calculation super().__init__(mf) # Initialize molecular orbitals if mo_energy is None: mo_energy = mf.mo_energy if mo_coeff is None: mo_coeff = mf.mo_coeff if mo_occ is None: mo_occ = mf.mo_occ from tcc.mos import SPINLESS_MOS self._mos = SPINLESS_MOS(mo_coeff, mo_energy, mo_occ, frozen) # initialize ranks if rankt is None: n = np.min((self._mos.nocc, self._mos.nvir)) self.rankt = Tensors(t2=n, t3=n) else: self.rankt = Tensors(rankt)
def __init__(self, mf, frozen=[], mo_energy=None, mo_coeff=None, mo_occ=None, load_ham_from=None, rankt=None): """ Initialize RCCSD :param rankt: rank of the THC decomposition of amplitudes """ # Simply copy some parameters from RHF calculation super().__init__(mf) # Initialize molecular orbitals if mo_energy is None: mo_energy = mf.mo_energy if mo_coeff is None: mo_coeff = mf.mo_coeff if mo_occ is None: mo_occ = mf.mo_occ from tcc.mos import SPINLESS_MOS self._mos = SPINLESS_MOS(mo_coeff, mo_energy, mo_occ, frozen) # initialize everything self.load_ham_from = load_ham_from if rankt is None: self.rankt = np.min((self._mos.nocc, self._mos.nvir)) else: self.rankt = rankt # Add some type definitions self.types.AMPLITUDES_TYPE = namedtuple('RCCSD_AMPLITUDES', field_names=('t1', 'x1', 'x2', 'x3', 'x4', 'x5')) self.types.RHS_TYPE = namedtuple('RCCSD_RHS', field_names=('gt1', 'gx1', 'gx2', 'gx3', 'gx4', 'gx5')) self.types.RESIDUALS_TYPE = namedtuple('RCCSD_RESIDUALS', field_names=('rt1', 'rx1', 'rx2', 'rx3', 'rx4', 'rx5'))
def __init__(self, mf, frozen=[], mo_energy=None, mo_coeff=None, mo_occ=None): """ Initialize RCCSD """ # Simply copy some parameters from RHF calculation super().__init__(mf) # Initialize molecular orbitals if mo_energy is None: mo_energy = mf.mo_energy if mo_coeff is None: mo_coeff = mf.mo_coeff if mo_occ is None: mo_occ = mf.mo_occ from tcc.mos import SPINLESS_MOS self._mos = SPINLESS_MOS(mo_coeff, mo_energy, mo_occ, frozen)