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)