qrunch.chemistry.molecule.molecular_orbitals

Module containing classes for holding restricted and unrestricted molecular orbitals.

Classes

`MolecularOrbitals`	Molecular orbitals.
`RestrictedMolecularOrbitalEnergies`	Restricted molecular orbital energies.
`RestrictedMolecularOrbitalOccupations`	Restricted molecular orbital occupations.
`RestrictedMolecularOrbitals`	Restricted molecular orbitals.
`UnrestrictedMolecularOrbitalEnergies`	Unrestricted molecular orbital energies.
`UnrestrictedMolecularOrbitalOccupations`	Unrestricted molecular orbital occupations.
`UnrestrictedMolecularOrbitals`	Unrestricted molecular orbitals.

class MolecularOrbitals

Bases: object

Molecular orbitals.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:: coefficients – Molecular orbital coefficient for the alpha electrons.

__init__(coefficients: ndarray[Any, dtype[float64]]) → None

Parameters:: coefficients (ndarray[Any, dtype[float64]])
Return type:: None

coefficients: ndarray[Any, dtype[float64]]

extract(indices: list[int]) → MolecularOrbitals

Extract orbitals for the given molecular orbital indices.

Parameters:: indices (list[int]) – Indices to extract.
Return type:: MolecularOrbitals

property number_of_atomic_orbitals: int: Return the number of atomic orbitals.

property number_of_molecular_orbitals: int: Return the number of molecular orbitals.

class RestrictedMolecularOrbitalEnergies

Bases: object

Restricted molecular orbital energies.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:: alpha – Molecular orbital energies for the alpha orbitals.

__init__(alpha: ndarray[Any, dtype[float64]]) → None

Parameters:: alpha (ndarray[Any, dtype[float64]])
Return type:: None

alpha: ndarray[Any, dtype[float64]]

property beta: ndarray[Any, dtype[float64]]: Molecular orbital occupations for the beta orbitals.

class RestrictedMolecularOrbitalOccupations

Bases: object

Restricted molecular orbital occupations.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

double_occupation – Molecular orbital occupations for the alpha electrons.
tolerance – Threshold for number of electron accuracy. (default=1.0e-5)

__init__(double_occupation: ndarray[Any, dtype[float64]], tolerance: float = 1e-05) → None

Parameters:

double_occupation (ndarray[Any, dtype[float64]])
tolerance (float)

Return type:

None

property alpha: ndarray[Any, dtype[float64]]: Molecular orbital occupations for the alpha electrons.

property beta: ndarray[Any, dtype[float64]]: Molecular orbital occupations for the beta electrons.

double_occupation: ndarray[Any, dtype[float64]]

property number_of_alpha_electrons: int: Return the number of alpha electrons.

property number_of_beta_electrons: int: Return the number of beta electrons.

tolerance: float = 1e-05

class RestrictedMolecularOrbitals

Bases: object

Restricted molecular orbitals.

Parameters:: alpha – Molecular orbital coefficient for the alpha electrons.

__init__(alpha: MolecularOrbitals) → None

Parameters:: alpha (MolecularOrbitals)
Return type:: None

alpha: MolecularOrbitals

property beta: MolecularOrbitals: Molecular orbital coefficient for the beta electrons.

extract(indices: list[int]) → RestrictedMolecularOrbitals

Extract orbitals for the given molecular orbital indices.

Parameters:: indices (list[int]) – Indices to extract.
Return type:: RestrictedMolecularOrbitals

property number_of_atomic_orbitals: int: Return the number of atomic orbitals.

property number_of_molecular_orbitals: int: Return the number of molecular orbitals.

class UnrestrictedMolecularOrbitalEnergies

Bases: object

Unrestricted molecular orbital energies.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

alpha – Molecular orbital energies for the alpha electrons.
beta – Molecular orbital energies for the beta electrons.

__init__(alpha: ndarray[Any, dtype[float64]], beta: ndarray[Any, dtype[float64]]) → None

Parameters:

alpha (ndarray[Any, dtype[float64]])
beta (ndarray[Any, dtype[float64]])

Return type:

None

alpha: ndarray[Any, dtype[float64]]

beta: ndarray[Any, dtype[float64]]

class UnrestrictedMolecularOrbitalOccupations

Bases: object

Unrestricted molecular orbital occupations.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

alpha – Molecular orbital occupations for the alpha electrons.
beta – Molecular orbital occupations for the beta electrons.
tolerance – Threshold for number of electron accuracy. (default=1.0e-5)

__init__(alpha: ndarray[Any, dtype[float64]], beta: ndarray[Any, dtype[float64]], tolerance: float = 1e-05) → None

Parameters:

alpha (ndarray[Any, dtype[float64]])
beta (ndarray[Any, dtype[float64]])
tolerance (float)

Return type:

None

alpha: ndarray[Any, dtype[float64]]

beta: ndarray[Any, dtype[float64]]

property number_of_alpha_electrons: int: Return the number of alpha electrons.

property number_of_beta_electrons: int: Return the number of beta electrons.

tolerance: float = 1e-05

class UnrestrictedMolecularOrbitals

Bases: object

Unrestricted molecular orbitals.

Parameters:

alpha – Molecular orbital coefficient for the alpha electrons.
beta – Molecular orbital coefficient for the beta electrons.

__init__(alpha: MolecularOrbitals, beta: MolecularOrbitals) → None

Parameters:

alpha (MolecularOrbitals)
beta (MolecularOrbitals)

Return type:

None

alpha: MolecularOrbitals

beta: MolecularOrbitals

extract(indices: list[int]) → UnrestrictedMolecularOrbitals

Extract orbitals for the given molecular orbital indices.

Parameters:: indices (list[int]) – Indices for orbitals to extract.
Return type:: UnrestrictedMolecularOrbitals

property number_of_atomic_orbitals: int: Return the number of atomic orbitals.

property number_of_molecular_orbitals: int: Return the number of molecular orbitals.