Cholesky-decomposed electron repulsion integral containers.
ebcc.ham.cderis.RCDERIs(mf, space, mo_coeff=None)
Bases: BaseERIs, BaseRHamiltonian
Restricted Cholesky-decomposed ERIs container class.
Initialise the Hamiltonian.
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Source code in ebcc/ham/base.py
def __init__(
self,
mf: SCF,
space: tuple[SpaceType, ...],
mo_coeff: Optional[tuple[CoeffType, ...]] = None,
) -> None:
"""Initialise the Hamiltonian.
Args:
mf: Mean-field object.
space: Space object for each index.
mo_coeff: Molecular orbital coefficients for each index.
"""
Namespace.__init__(self)
# Parameters:
self.__dict__["mf"] = mf
self.__dict__["space"] = space
self.__dict__["mo_coeff"] = mo_coeff if mo_coeff is not None else (mf.mo_coeff,) * 4
ebcc.ham.cderis.RCDERIs.__getitem__(key, e2=False)
Just-in-time getter.
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| Returns: |
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Source code in ebcc/ham/cderis.py
def __getitem__(self, key: str, e2: Optional[bool] = False) -> NDArray[T]:
"""Just-in-time getter.
Args:
key: Key to get.
e2: Whether the key is for the second electron.
Returns:
CDERIs for the given spaces.
"""
if len(key) == 4:
v1 = self.__getitem__("Q" + key[:2])
v2 = self.__getitem__("Q" + key[2:], e2=True) # type: ignore
return util.einsum("Qij,Qkl->ijkl", v1, v2)
elif len(key) == 3:
key = key[1:]
else:
raise KeyError("Key must be of length 3 or 4.")
key_e2 = f"{key}_{'e1' if not e2 else 'e2'}"
# Check the DF is built incore
if not isinstance(self.mf.with_df._cderi, np.ndarray):
with lib.temporary_env(self.mf.with_df, max_memory=1e6):
self.mf.with_df.build()
if key_e2 not in self._members:
s = 0 if not e2 else 2
# Get the coefficients and shape
coeffs = self._get_coeffs(key, offset=s)
shape = tuple(c.shape[-1] for c in coeffs)
ijslice = (0, shape[0], shape[0], shape[0] + shape[1])
coeffs = np.concatenate(coeffs, axis=1)
coeffs = self._to_pyscf_backend(coeffs)
# Transform the block
# TODO: Optimise for (L|pp)
block = pyscf.ao2mo._ao2mo.nr_e2(
self.mf.with_df._cderi, coeffs, ijslice, aosym="s2", mosym="s1"
)
block = self._to_ebcc_backend(block)
block = np.reshape(block, (-1, *shape))
# Store the block
self._members[key_e2] = block
return self._members[key_e2]
ebcc.ham.cderis.UCDERIs(mf, space, mo_coeff=None)
Bases: BaseERIs, BaseUHamiltonian
Unrestricted Cholesky-decomposed ERIs container class.
Initialise the Hamiltonian.
| Parameters: |
|
|---|
Source code in ebcc/ham/base.py
def __init__(
self,
mf: SCF,
space: tuple[SpaceType, ...],
mo_coeff: Optional[tuple[CoeffType, ...]] = None,
) -> None:
"""Initialise the Hamiltonian.
Args:
mf: Mean-field object.
space: Space object for each index.
mo_coeff: Molecular orbital coefficients for each index.
"""
Namespace.__init__(self)
# Parameters:
self.__dict__["mf"] = mf
self.__dict__["space"] = space
self.__dict__["mo_coeff"] = mo_coeff if mo_coeff is not None else (mf.mo_coeff,) * 4
ebcc.ham.cderis.UCDERIs.__getitem__(key)
Just-in-time getter.
| Parameters: |
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| Returns: |
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Source code in ebcc/ham/cderis.py
def __getitem__(self, key: str) -> RCDERIs:
"""Just-in-time getter.
Args:
key: Key to get.
Returns:
CDERIs for the given spins.
"""
if len(key) == 3:
key = key[1:]
if key not in ("aa", "bb", "aaaa", "aabb", "bbaa", "bbbb"):
raise KeyError(f"Invalid key: {key}")
if len(key) == 2:
key = key + key
i = "ab".index(key[0])
j = "ab".index(key[2])
if key not in self._members:
self._members[key] = RCDERIs(
self.mf,
space=(self.space[0][i], self.space[1][i], self.space[2][j], self.space[3][j]),
mo_coeff=(
self.mo_coeff[0][i],
self.mo_coeff[1][i],
self.mo_coeff[2][j],
self.mo_coeff[3][j],
),
)
return self._members[key]