quri_parts.chem.mol.models module

class OrbitalType(value)

Bases: Enum

Type of orbital.

CORE = 1

core orbital.

ACTIVE = 2

active orbital.

VIRTUAL = 3

virtual orbital.

class ActiveSpace(n_active_ele, n_active_orb, active_orbs_indices=None)

Bases: object

An immutable (frozen) dataclass representing a active space.

Parameters:

  • n_active_ele (int)

  • n_active_orb (int)

  • active_orbs_indices (Sequence[int] | None)

n_active_ele: int

number of active electrons.

n_active_orb: int

number of active orbitals.

active_orbs_indices: Sequence[int] | None = None

sequence of spatial orbital indices of the active orbitals.

cas(n_active_ele, n_active_orb, active_orbs_indices=None)

Convenient function for constructing the active space.

Parameters:

  • n_active_ele (int)

  • n_active_orb (int)

  • active_orbs_indices (Sequence[int] | None)

Return type:

ActiveSpace

class MolecularOrbitals(*args, **kwargs)

Bases: Protocol

Interface protocol for a data of the molecule.

abstract property n_electron: int

Returns the number of electrons.

abstract property spin: int

Returns the total spin of the electrons.

Note

We follow the quantum chemistry convention where:

\[N_{\alpha} - N_{\beta} = 2S\]

and spin = 2S.

abstract property n_spatial_orb: int

Returns the number of spatial orbitals.

abstract property mo_coeff: ndarray[Any, dtype[complex128]]

Returns molecular orbital coefficients.

class ActiveSpaceMolecularOrbitalsBase(*args, **kwargs)

Bases: MolecularOrbitals, ABC

abstract property n_active_ele: int
abstract property n_core_ele: int
abstract property n_active_orb: int

Returns the number of active orbitals.

abstract property n_core_orb: int

Returns the number of core orbitals.

abstract property n_vir_orb: int

Returns the number of virtual orbitals.

abstract get_core_and_active_orb()
Return type:

tuple[Sequence[int], Sequence[int]]

abstract orb_type(mo_index)
Parameters:

mo_index (int)

Return type:

OrbitalType

class ActiveSpaceMolecularOrbitals(mo, active_space)

Bases: ActiveSpaceMolecularOrbitalsBase

Represents a data of the active space for the molecule.

Parameters:
property n_electron: int

Returns a number of electrons.

property spin: int

Returns the total spin of the electrons.

property n_active_ele: int

Returns the number of active electrons.

property n_core_ele: int

Returns the number of core electrons.

property n_ele_alpha: int

Return the number of spin up electrons.

property n_ele_beta: int

Return the number of spin down electrons.

property n_spatial_orb: int

Returns the number of spatial orbitals.

property n_active_orb: int

Returns the number of active orbitals.

property n_core_orb: int

Returns the number of core orbitals.

property n_vir_orb: int

Returns the number of virtual orbitals.

property mo_coeff: ndarray[Any, dtype[complex128]]

Returns molecular orbital coefficients.

get_core_and_active_orb()

Returns a set of core and active orbitals.

The output orbitals are represented as the spatial orbital.

Return type:

tuple[Sequence[int], Sequence[int]]

orb_type(mo_index)

Returns a type of the given orbital index.

Parameters:

mo_index (int) – Orbital index.

Return type:

OrbitalType

class AO1eInt(*args, **kwargs)

Bases: Protocol

Interface protocol for an atomic orbital one-electron integral.

abstract property array: ndarray[Any, dtype[complex128]]

Returns integral as numpy ndarray.

abstract to_mo1int(mo_coeff)

This method converts an atomic orbital one-electron integral into the molecular orbital one-electron integral.

Parameters:

mo_coeff (ndarray[Any, dtype[complex128]]) – molecular orbital coefficients.

Return type:

SpinMO1eInt

class AO2eInt(*args, **kwargs)

Bases: Protocol

Interface protocol for an atomic orbital two-electron integral.

abstract property array: ndarray[Any, dtype[complex128]]

Returns integral as numpy ndarray.

abstract to_mo2int(mo_coeff)

This method converts an atomic orbital two-electron integral into the molecular orbital two-electron integral.

Parameters:

mo_coeff (ndarray[Any, dtype[complex128]]) – molecular orbital coefficients.

Return type:

SpinMO2eInt

class AOeIntSet(*args, **kwargs)

Bases: Protocol

AOeIntSet holds a constant and the atomic orbital electron integrals.

constant: float

constant.

ao_1e_int: AO1eInt

atomic orbital one-electron integral AO1eInt.

ao_2e_int: AO2eInt

atomic orbital two-electron integral AO2eInt.

to_full_space_mo_int(mo)

Compute the full space spin mo integral.

Parameters:

mo (MolecularOrbitals)

Return type:

SpinMOeIntSet

to_active_space_mo_int(active_space_mo)

Compute the active space spin mo integral.

Parameters:

active_space_mo (ActiveSpaceMolecularOrbitalsBase)

Return type:

SpinMOeIntSet

class SpatialMO1eInt(*args, **kwargs)

Bases: Protocol

Interface protocol for a molecular orbital one-electron integral.

abstract property array: ndarray[Any, dtype[complex128]]

Returns integral as numpy ndarray.

class SpatialMO2eInt(*args, **kwargs)

Bases: Protocol

Interface protocol for a molecular orbital two-electron integral.

abstract property array: ndarray[Any, dtype[complex128]]

Returns integral as numpy ndarray.

class SpatialMO1eIntArray(array)

Bases: SpatialMO1eInt

A class of a molecular orbital one-electron integral.

This interface has an integral as numpy ndarray.

Parameters:

array (npt.NDArray[np.complex128])

property array: ndarray[Any, dtype[complex128]]

Returns integral as numpy ndarray.

class SpatialMO2eIntArray(array)

Bases: SpatialMO2eInt

A class of a molecular orbital two-electron integral.

This interface has an integral as numpy ndarray.

Parameters:

array (npt.NDArray[np.complex128])

property array: ndarray[Any, dtype[complex128]]

Returns integral as numpy ndarray.

class SpatialMOeIntSet(const, mo_1e_int, mo_2e_int)

Bases: NamedTuple

SpatialMOeIntSet holds a constant and a set of molecular orbital electron integral.

Parameters:
const: float

constant.

mo_1e_int: SpatialMO1eInt

molecular orbital one-electron integral.

mo_2e_int: SpatialMO2eInt

molecular orbital two-electron integral.

class SpinMO1eInt(*args, **kwargs)

Bases: Protocol

Interface protocol for a molecular spin orbital one-electron integral.

abstract property array: ndarray[Any, dtype[complex128]]

Returns integral as numpy ndarray.

class SpinMO2eInt(*args, **kwargs)

Bases: Protocol

Interface protocol for a molecular spin orbital two-electron integral.

abstract property array: ndarray[Any, dtype[complex128]]

Returns integral as numpy ndarray.

class SpinMO1eIntArray(array)

Bases: SpinMO1eInt

Stores the array of the 1-electron integrals.

Parameters:

array (npt.NDArray[np.complex128])

property array: ndarray[Any, dtype[complex128]]

Returns integral as numpy ndarray.

class SpinMO2eIntArray(array)

Bases: SpinMO2eInt

Stores the array of the 2-electron integrals.

Parameters:

array (npt.NDArray[np.complex128])

property array: ndarray[Any, dtype[complex128]]

Returns integral as numpy ndarray.

class SpinMOeIntSet(const, mo_1e_int, mo_2e_int)

Bases: NamedTuple

SpinMOeIntSet holds a constant and a set of molecular orbital electron integral.

Parameters:
const: float

constant.

mo_1e_int: SpinMO1eInt

spin molecular orbital one-electron integral.

mo_2e_int: SpinMO2eInt

spin molecular orbital two-electron integral.