quri_parts.chem.mol.non_relativistic_models module#

class AO1eIntArray(ao1eint_array)#

Bases: AO1eInt

Parameters:

ao1eint_array (npt.NDArray[np.complex128]) –

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

Returns the ao 1-electron integrals in physicist’s notation.

to_spatial_mo1int(mo_coeff)#

Returns the spatial mo 1-electron integrals in physicist’s notation.

Parameters:

mo_coeff (ndarray[Any, dtype[complex128]]) –

Return type:

SpatialMO1eIntArray

to_mo1int(mo_coeff)#

Returns the spin mo 1-electron integrals in physicist’s notation.

Parameters:

mo_coeff (ndarray[Any, dtype[complex128]]) –

Return type:

SpinMO1eInt

class AO2eIntArray(ao2eint_array)#

Bases: AO2eInt

Parameters:

ao2eint_array (npt.NDArray[np.complex128]) –

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

Returns the ao 2-electron integrals in physicist’s convention.

to_spatial_mo2int(mo_coeff)#

Returns the spatial mo 2-electron integrals in physicist’s convention.

Parameters:

mo_coeff (ndarray[Any, dtype[complex128]]) –

Return type:

SpatialMO2eIntArray

to_mo2int(mo_coeff)#

Returns the spin mo 2-electron integrals in physicist’s convention.

Parameters:

mo_coeff (ndarray[Any, dtype[complex128]]) –

Return type:

SpinMO2eInt

class AOeIntArraySet(constant: 'float', ao_1e_int: 'AO1eIntArray', ao_2e_int: 'AO2eIntArray')#

Bases: AOeIntSet

Parameters:
constant: float#

constant.

ao_1e_int: AO1eIntArray#

atomic orbital one-electron integral AO1eInt.

ao_2e_int: AO2eIntArray#

atomic orbital two-electron integral AO2eInt.

to_full_space_mo_int(mo)#

Computes the full space spin mo integrals.

Parameters:

mo (MolecularOrbitals) –

Return type:

SpinMOeIntSet

to_full_space_spatial_mo_int(mo)#

Computes the full space spatial mo integrals.

Parameters:

mo (MolecularOrbitals) –

Return type:

SpatialMOeIntSet

to_active_space_mo_int(active_space_mo)#

Computes the active space spin mo integrals.

Note: Does not provide speed advantage compared to PySCFAOeIntSet as it takes additional time to convert ao_eint to mo_eint. Performance penalty grows when the full space mo integral is large.

Parameters:

active_space_mo (ActiveSpaceMolecularOrbitalsBase) –

Return type:

SpinMOeIntSet

to_active_space_spatial_mo_int(active_space_mo)#

Computes the active space spatial mo integrals.

Note: Does not provide speed advantage compared to PySCFAOeIntSet as it takes additional time to convert ao_eint to mo_eint. Performance penalty grows when the full space mo integral is large.

Parameters:

active_space_mo (ActiveSpaceMolecularOrbitalsBase) –

Return type:

SpatialMOeIntSet

get_effective_active_space_core_energy(core_energy, mo_1e_int, mo_2e_int, core_spatial_orb_idx)#

Compute the effective active space core energy for a given active space configuration.

Parameters:

  • core_energy (float) – The full space core erengy.

  • mo_1e_int (ndarray[Any, dtype[complex128]]) – The full space spatial mo 1-electron integral.

  • mo_2e_int (ndarray[Any, dtype[complex128]]) – The full space spatial mo 2-electron integral.

  • core_spatial_orb_idx (Sequence[int]) – The core spatial orbital indices.

Return type:

float

get_effective_active_space_1e_integrals(mo_1e_int, mo_2e_int, core_spatial_orb_idx, active_spatial_orb_idx)#

Compute the effective active space 1-electron spatial integral for a given active space configuration.

Parameters:

  • mo_1e_int (ndarray[Any, dtype[complex128]]) – The orginal space spatial mo 1-electron integral.

  • mo_2e_int (ndarray[Any, dtype[complex128]]) – The orginal space spatial mo 2-electron integral.

  • core_spatial_orb_idx (Sequence[int]) – The core spatial orbital indices.

  • active_spatial_orb_idx (Sequence[int]) –

Return type:

ndarray[Any, dtype[complex128]]

get_effective_active_space_2e_integrals(mo_2e_int, active_spatial_orb_idx)#

Compute the effective active space 2-electron spatial integral for a given active space configuration.

Parameters:

  • mo_1e_int – The orginal space spatial mo 1-electron integral.

  • mo_2e_int (ndarray[Any, dtype[complex128]]) – The orginal space spatial mo 2-electron integral.

  • core_spatial_orb_idx – The core spatial orbital indices.

  • active_spatial_orb_idx (Sequence[int]) –

Return type:

ndarray[Any, dtype[complex128]]

spatial_mo_1e_int_to_spin_mo_1e_int(n_spin_orb, spatial_1e_integrals)#

Convert spatial mo 1e electron integrals to spin mo 1e electron integrals.

Parameters:

  • n_spin_orb (int) –

  • spatial_1e_integrals (ndarray[Any, dtype[complex128]]) –

Return type:

ndarray[Any, dtype[complex128]]

spatial_mo_2e_int_to_spin_mo_2e_int(n_spin_orb, spatial_2e_integrals)#

Convert spatial mo 2e electron integrals to spin mo 2e electron integrals.

Parameters:

  • n_spin_orb (int) –

  • spatial_2e_integrals (ndarray[Any, dtype[complex128]]) –

Return type:

ndarray[Any, dtype[complex128]]

to_spin_orbital_integrals(n_spin_orb, spatial_1e_integrals, spatial_2e_integrals)#

Convert spatial orbital electron integrals to spin orbital electron integrals.

Parameters:

  • n_spin_orb (int) –

  • spatial_1e_integrals (ndarray[Any, dtype[complex128]]) –

  • spatial_2e_integrals (ndarray[Any, dtype[complex128]]) –

Return type:

tuple[ndarray[Any, dtype[complex128]], ndarray[Any, dtype[complex128]]]

spatial_mo_eint_set_to_spin_mo_eint_set(spatial_mo_eint_set)#

Compute the spin space mo_eint_set from spatial mo_eint_set.

Parameters:

spatial_mo_eint_set (SpatialMOeIntSet) –

Return type:

SpinMOeIntSet

get_active_space_spatial_integrals_from_mo_eint(active_space_mo, electron_mo_ints)#

Compute the active space effective core energy and all the spin space electron integrals in the physicist’s convention.

Note: This function yields the active space electron integral faster than pyscf_get_active_space_integrals function in the quri_parts.pyscf package, as it stores the mo electron integrals on memory for computations.

Parameters:
Return type:

SpatialMOeIntSet

get_active_space_spin_integrals_from_mo_eint(active_space_mo, electron_mo_ints)#

Compute the active space spin electron integrals from mo electron integrals.

Parameters:
Return type:

SpinMOeIntSet

get_active_space_spatial_integrals_from_ao_eint(active_space_mo, electron_ao_ints)#

Compute the active space spatial electron integrals from ao electron integrals.

Parameters:
Return type:

SpatialMOeIntSet

get_active_space_spin_integrals_from_ao_eint(active_space_mo, electron_ao_ints)#

Compute the active space spin electron integrals from ao electron integrals.

Parameters:
Return type:

SpinMOeIntSet