forte2.jkbuilder.mointegrals#

Module Contents#

class forte2.jkbuilder.mointegrals.RestrictedMOIntegrals#

Class to compute molecular orbital integrals for a given set of restricted orbitals.

Parameters:

systemSystem: The system for which to compute the integrals.
CNDArray: The coefficient matrix for the molecular orbitals.
orbitalslist[int]: Subspace of the orbitals for which to compute the integrals.
core_orbitalslist[int], optional: Subspace of doubly occupied orbitals.
antisymmetrizebool, optional, default=False: If True, antisymmetrize the two-electron integrals.

Attributes:

Efloat: Nuclear repulsion plus the core energy contribution.
HNDArray: The effective one-electron integrals.
VNDArray: The two-electron integrals stored in physicist’s convention: V[p,q,r,s] = \(\langle pq | rs \rangle\).

Examples

>>> ints = RestrictedMOIntegrals(system=system, C=rhf.C[0], orbitals=orbitals, core_orbitals=core_orbitals)
>>> ints.H  # one-electron integrals in the MO basis
>>> ints.V  # two-electron integrals in the MO basis

system: forte2.System#

C: numpy.typing.NDArray#

orbitals: list[int] | range#

core_orbitals: list[int] | range = []#

antisymmetrize: bool = False#

class forte2.jkbuilder.mointegrals.SpinorbitalIntegrals#

Class to compute molecular orbital integrals for a given set of restricted orbitals.

Parameters:

systemSystem: The system for which to compute the integrals.
CNDArray, shape (2*nbf, *): The coefficient matrix for the spinorbitals.
spinorbitalslist[int] | range: Subspace of the spinorbitals for which to compute the integrals.
core_spinorbitalslist[int] | range, optional: Subspace of doubly occupied spinorbitals.
antisymmetrizebool, optional, default=False: If True, antisymmetrize the two-electron integrals.

Attributes:

Efloat: Nuclear repulsion plus the core energy contribution.
HNDArray: The effective one-electron integrals.
VNDArray: The two-electron integrals stored in physicist’s convention: V[p,q,r,s] = \(\langle pq | rs \rangle\).

system: forte2.System#

C: numpy.typing.NDArray#

spinorbitals: list[int] | range#

core_spinorbitals: list[int] | range = []#

antisymmetrize: bool = False#