Electronic repulsion integral containers.
ebcc.ham.eris.RERIs(cc, array=None, space=None, mo_coeff=None)
Bases: BaseERIs, BaseRHamiltonian
Restricted ERIs container class.
Initialise the ERIs.
| Parameters: |
|
|---|
Source code in ebcc/ham/base.py
def __init__(
self,
cc: BaseEBCC,
array: Optional[Any] = None,
space: Optional[tuple[Any, ...]] = None,
mo_coeff: Optional[tuple[Any, ...]] = None,
) -> None:
"""Initialise the ERIs.
Args:
cc: Coupled cluster object.
array: ERIs in the MO basis.
space: Space object for each index.
mo_coeff: Molecular orbital coefficients for each index.
"""
Namespace.__init__(self)
# Parameters:
self.__dict__["cc"] = cc
self.__dict__["space"] = space if space is not None else (cc.space,) * 4
self.__dict__["mo_coeff"] = mo_coeff if mo_coeff is not None else (cc.mo_coeff,) * 4
self.__dict__["array"] = array if array is not None else None
ebcc.ham.eris.RERIs.__getitem__(key)
Just-in-time getter.
| Parameters: |
|
|---|
| Returns: |
|
|---|
Source code in ebcc/ham/eris.py
def __getitem__(self, key: str) -> NDArray[T]:
"""Just-in-time getter.
Args:
key: Key to get.
Returns:
ERIs for the given spaces.
"""
if self.array is None:
if key not in self._members.keys():
coeffs = [
self.mo_coeff[i][:, self.space[i].mask(k)].astype(numpy.float64)
for i, k in enumerate(key)
]
if getattr(self.cc.mf, "_eri", None) is not None:
block = ao2mo.incore.general(self.cc.mf._eri, coeffs, compact=False)
else:
block = ao2mo.kernel(self.cc.mf.mol, coeffs, compact=False)
block = block.reshape([c.shape[-1] for c in coeffs])
self._members[key] = block.astype(types[float])
return self._members[key]
else:
i, j, k, l = [self.space[i].mask(k) for i, k in enumerate(key)]
return self.array[i][:, j][:, :, k][:, :, :, l] # type: ignore
ebcc.ham.eris.UERIs(cc, array=None, space=None, mo_coeff=None)
Bases: BaseERIs, BaseUHamiltonian
Unrestricted ERIs container class.
Initialise the ERIs.
| Parameters: |
|
|---|
Source code in ebcc/ham/base.py
def __init__(
self,
cc: BaseEBCC,
array: Optional[Any] = None,
space: Optional[tuple[Any, ...]] = None,
mo_coeff: Optional[tuple[Any, ...]] = None,
) -> None:
"""Initialise the ERIs.
Args:
cc: Coupled cluster object.
array: ERIs in the MO basis.
space: Space object for each index.
mo_coeff: Molecular orbital coefficients for each index.
"""
Namespace.__init__(self)
# Parameters:
self.__dict__["cc"] = cc
self.__dict__["space"] = space if space is not None else (cc.space,) * 4
self.__dict__["mo_coeff"] = mo_coeff if mo_coeff is not None else (cc.mo_coeff,) * 4
self.__dict__["array"] = array if array is not None else None
ebcc.ham.eris.UERIs.__getitem__(key)
Just-in-time getter.
| Parameters: |
|
|---|
| Returns: |
|
|---|
Source code in ebcc/ham/eris.py
def __getitem__(self, key: str) -> RERIs:
"""Just-in-time getter.
Args:
key: Key to get.
Returns:
ERIs for the given spins.
"""
if key not in ("aaaa", "aabb", "bbaa", "bbbb"):
raise KeyError(f"Invalid key: {key}")
if key not in self._members:
i = "ab".index(key[0])
j = "ab".index(key[2])
ij = i * (i + 1) // 2 + j
if self.array is not None:
array = self.array[ij]
if key == "bbaa":
array = array.transpose(2, 3, 0, 1)
elif isinstance(self.cc.mf._eri, tuple):
# Support spin-dependent integrals in the mean-field
coeffs = [
self.mo_coeff[x][y].astype(numpy.float64)
for y, x in enumerate(sorted((i, i, j, j)))
]
if getattr(self.cc.mf, "_eri", None) is not None:
array = ao2mo.incore.general(self.cc.mf.mol, coeffs, compact=False)
else:
array = ao2mo.kernel(self.cc.mf.mol, coeffs, compact=False)
if key == "bbaa":
array = array.transpose(2, 3, 0, 1)
array = array.astype(types[float])
else:
array = None
self._members[key] = RERIs(
self.cc,
array=array,
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]
ebcc.ham.eris.GERIs(*args, **kwargs)
Bases: BaseERIs, BaseGHamiltonian
Generalised ERIs container class.
Initialise the class.
Source code in ebcc/ham/eris.py
def __init__(self, *args: Any, **kwargs: Any) -> None:
"""Initialise the class."""
super().__init__(*args, **kwargs)
if self.array is None:
mo_a = [mo[: self.cc.mf.mol.nao].astype(numpy.float64) for mo in self.mo_coeff]
mo_b = [mo[self.cc.mf.mol.nao :].astype(numpy.float64) for mo in self.mo_coeff]
if getattr(self.cc.mf, "_eri", None) is not None:
array = ao2mo.incore.general(self.cc.mf._eri, mo_a)
array += ao2mo.incore.general(self.cc.mf._eri, mo_b)
array += ao2mo.incore.general(self.cc.mf._eri, mo_a[:2] + mo_b[2:])
array += ao2mo.incore.general(self.cc.mf._eri, mo_b[:2] + mo_a[2:])
else:
array = ao2mo.kernel(self.cc.mf.mol, mo_a)
array += ao2mo.kernel(self.cc.mf.mol, mo_b)
array += ao2mo.kernel(self.cc.mf.mol, mo_a[:2] + mo_b[2:])
array += ao2mo.kernel(self.cc.mf.mol, mo_b[:2] + mo_a[2:])
array = ao2mo.addons.restore(1, array, self.cc.nmo).reshape((self.cc.nmo,) * 4)
array = array.astype(types[float])
array = array.transpose(0, 2, 1, 3) - array.transpose(0, 2, 3, 1)
self.__dict__["array"] = array
ebcc.ham.eris.GERIs.__getitem__(key)
Just-in-time getter.
| Parameters: |
|
|---|
| Returns: |
|
|---|
Source code in ebcc/ham/eris.py
def __getitem__(self, key: str) -> NDArray[T]:
"""Just-in-time getter.
Args:
key: Key to get.
Returns:
ERIs for the given spaces.
"""
i, j, k, l = [self.space[i].mask(k) for i, k in enumerate(key)]
return self.array[i][:, j][:, :, k][:, :, :, l] # type: ignore