qsym2 ¶

Attributes¶

PyMultiDeterminants `module-attribute` ¶

Python

PyMultiDeterminants: TypeAlias = (
    PyMultiDeterminantsReal | PyMultiDeterminantsComplex
)

Classes¶

PyMultiDeterminantsReal ¶

Python

PyMultiDeterminantsReal(
    basis: Sequence[PySlaterDeterminantReal],
    coefficients: Py2DArray_f64,
    energies: Py1DArray_f64,
    density_matrices: Sequence[Py2DArray_f64] | None,
    threshold: float,
)

Python-exposed structure to marshall real multi-determinant information between Rust and Python.

Parameters:

basis ¶
(Sequence[PySlaterDeterminantReal]) –

The basis of Slater determinants in which the multi-determinantal states are expressed.
coefficients ¶
(Py2DArray_f64) –

The coefficients for the multi-determinantal states in the specified basis. Each column of the coefficient matrix contains the coefficients for one state.
energies ¶
(Py1DArray_f64) –

The energies of the multi-determinantal states.
density_matrices ¶
(Sequence[Py2DArray_f64] | None) –

The optional density matrices of the multi-determinantal states.
threshold ¶
(float) –

The threshold for comparisons.

Attributes¶

basis `instance-attribute` ¶

Python

basis: list[PySlaterDeterminantReal]

The basis of Slater determinants in which the multi-determinantal states are expressed.

coefficients `instance-attribute` ¶

Python

coefficients: Py2DArray_f64

The coefficients for the multi-determinantal states in the specified basis. Each column of the coefficient matrix contains the coefficients for one state.

energies `instance-attribute` ¶

Python

energies: Py1DArray_f64

The energies of the multi-determinantal states.

density_matrices `instance-attribute` ¶

Python

density_matrices: list[Py2DArray_f64] | None

The density matrices for the multi-determinantal states in the specified basis, if any.

threshold `instance-attribute` ¶

Python

threshold: float

The threshold for comparisons.

Functions¶

complex_symmetric ¶

Python

complex_symmetric() -> bool

Returns the boolean indicating whether inner products involving these multi-determinantal states are complex-symmetric.

state_coefficients ¶

Python

state_coefficients(state_index: int) -> Py1DArray_f64

Returns the coefficients for a particular state.

state_energy ¶

Python

state_energy(state_index: int) -> float

Returns the energy for a particular state.

state_density_matrix ¶

Python

state_density_matrix(state_index: int) -> Py2DArray_f64

Returns the density matrix for a particular state.

PyMultiDeterminantsComplex ¶

Python

PyMultiDeterminantsComplex(
    basis: Sequence[PySlaterDeterminantComplex],
    coefficients: Py2DArray_c128,
    energies: Py1DArray_c128,
    density_matrices: Sequence[Py2DArray_c128] | None,
    threshold: float,
)

Python-exposed structure to marshall complex multi-determinant information between Rust and Python.

Parameters:

basis ¶
(Sequence[PySlaterDeterminantComplex]) –

The basis of Slater determinants in which the multi-determinantal states are expressed.
coefficients ¶
(Py2DArray_c128) –

The coefficients for the multi-determinantal states in the specified basis. Each column of the coefficient matrix contains the coefficients for one state.
energies ¶
(Py1DArray_c128) –

The energies of the multi-determinantal states.
density_matrices ¶
(Sequence[Py2DArray_c128] | None) –

The optional density matrices of the multi-determinantal states.
threshold ¶
(float) –

The threshold for comparisons.

Attributes¶

basis `instance-attribute` ¶

Python

basis: list[PySlaterDeterminantComplex]

The basis of Slater determinants in which the multi-determinantal states are expressed.

coefficients `instance-attribute` ¶

Python

coefficients: Py2DArray_c128

The coefficients for the multi-determinantal states in the specified basis. Each column of the coefficient matrix contains the coefficients for one state.

energies `instance-attribute` ¶

Python

energies: Py1DArray_c128

The energies of the multi-determinantal states.

density_matrices `instance-attribute` ¶

Python

density_matrices: list[Py2DArray_c128] | None

The density matrices for the multi-determinantal states in the specified basis, if any.

threshold `instance-attribute` ¶

Python

threshold: float

The threshold for comparisons.

Functions¶

complex_symmetric ¶

Python

complex_symmetric() -> bool

Returns the boolean indicating whether inner products involving these multi-determinantal states are complex-symmetric.

state_coefficients ¶

Python

state_coefficients(state_index: int) -> Py1DArray_c128

Returns the coefficients for a particular state.

state_energy ¶

Python

state_energy(state_index: int) -> float

Returns the energy for a particular state.

state_density_matrix ¶

Python

state_density_matrix(state_index: int) -> Py2DArray_c128

Returns the density matrix for a particular state.

Functions¶

rep_analyse_multideterminants_eager_basis ¶

Python

rep_analyse_multideterminants_eager_basis(
    inp_sym: str,
    pydets: Sequence[PySlaterDeterminant],
    coefficients: Py2DArray_f64 | Py2DArray_c128,
    energies: Py1DArray_f64 | Py1DArray_c128,
    pybaos: Sequence[PyBasisAngularOrder],
    integrality_threshold: float,
    linear_independence_threshold: float,
    use_magnetic_group: MagneticSymmetryAnalysisKind | None,
    use_double_group: bool,
    use_cayley_table: bool,
    symmetry_transformation_kind: SymmetryTransformationKind,
    eigenvalue_comparison_mode: EigenvalueComparisonMode,
    sao: Py2DArray_f64 | Py2DArray_c128,
    sao_h: Py2DArray_f64 | Py2DArray_c128 | None = None,
    write_overlap_eigenvalues: bool = True,
    write_character_table: bool = True,
    infinite_order_to_finite: int | None = None,
    angular_function_integrality_threshold: float = 1e-07,
    angular_function_linear_independence_threshold: float = 1e-07,
    angular_function_max_angular_momentum: int = 2,
) -> None

Python-exposed function to perform representation symmetry analysis for real and complex multi-determinantal wavefunctions constructed from an eager basis of Slater determinants.

The result is also logged via the qsym2-output logger at the INFO level.

If symmetry_transformation_kind includes spin transformation, the provided multi-determinantal wavefunctions will be augmented to generalised spin constraint automatically.

Parameters:

inp_sym ¶
(str) –

A path to the QSym2FileType::Sym file containing the symmetry-group detection result for the system. This will be used to construct abstract groups and character tables for representation analysis.
pydets ¶
(Sequence[PySlaterDeterminant]) –

A list of Python-exposed Slater determinants. These determinants serve as basis states for non-orthogonal configuration interaction to yield multi-determinantal wavefunctions, the symmetry of which will be analysed by this function.
coefficients ¶
(Py2DArray_f64 | Py2DArray_c128) –

The coefficient matrix where each column gives the linear combination coefficients for one multi-determinantal wavefunction. The number of rows must match the number of determinants specified in pydets.
energies ¶
(Py1DArray_f64 | Py1DArray_c128) –

The energies of the multi-determinantal wavefunctions. The number of terms must match the number of columns of coefficients.
pybaos ¶
(Sequence[PyBasisAngularOrder]) –

Python-exposed structures containing basis angular order information, one for each explicit component per coefficient matrix.
integrality_threshold ¶
(float) –

The threshold for verifying if subspace multiplicities are integral.
linear_independence_threshold ¶
(float) –

The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap matrix.
use_magnetic_group ¶
(MagneticSymmetryAnalysisKind | None) –

An option indicating if the magnetic group is to be used for symmetry analysis, and if so, whether unitary representations or unitary-antiunitary corepresentations should be used.
use_double_group ¶
(bool) –

A boolean indicating if the double group of the prevailing symmetry group is to be used for representation analysis instead.
use_cayley_table ¶
(bool) –

A boolean indicating if the Cayley table for the group, if available, should be used to speed up the calculation of orbit overlap matrices.
symmetry_transformation_kind ¶
(SymmetryTransformationKind) –

An enumerated type indicating the type of symmetry transformations to be performed on the origin determinant to generate the orbit. If this contains spin transformation, the multi-determinant will be augmented to generalised spin constraint automatically.
eigenvalue_comparison_mode ¶
(EigenvalueComparisonMode) –

An enumerated type indicating the mode of comparison of orbit overlap eigenvalues with the specified linear_independence_threshold.
sao ¶
(Py2DArray_f64 | Py2DArray_c128) –

The atomic-orbital overlap matrix.
sao_h ¶
(Py2DArray_f64 | Py2DArray_c128 | None, default: None ) –

The optional complex-symmetric atomic-orbital overlap matrix. This is required if antiunitary symmetry operations are involved.
write_overlap_eigenvalues ¶
(bool, default: True ) –

A boolean indicating if the eigenvalues of the determinant orbit overlap matrix are to be written to the output.
write_character_table ¶
(bool, default: True ) –

A boolean indicating if the character table of the prevailing symmetry group is to be printed out.
infinite_order_to_finite ¶
(int | None, default: None ) –

The finite order with which infinite-order generators are to be interpreted to form a finite subgroup of the prevailing infinite group. This finite subgroup will be used for symmetry analysis.
angular_function_integrality_threshold ¶
(float, default: 1e-07 ) –

The threshold for verifying if subspace multiplicities are integral for the symmetry analysis of angular functions.
angular_function_linear_independence_threshold ¶
(float, default: 1e-07 ) –

The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap matrix for the symmetry analysis of angular functions.
angular_function_max_angular_momentum ¶
(int, default: 2 ) –

The maximum angular momentum order to be used in angular function symmetry analysis.

rep_analyse_multideterminants_orbit_basis_internal_solver ¶

Python

rep_analyse_multideterminants_orbit_basis_internal_solver(
    inp_sym: str,
    pyorigins: Sequence[PySlaterDeterminant],
    pybaos: Sequence[PyBasisAngularOrder],
    sao: Py2DArray_f64 | Py2DArray_c128,
    enuc: float | complex,
    onee: Py2DArray_f64 | Py2DArray_c128,
    twoe: Py4DArray_f64 | Py4DArray_c128 | None,
    py_get_jk: Callable[
        [Py2DArray_f64 | Py2DArray_c128],
        tuple[Py2DArray_f64, Py2DArray_f64]
        | tuple[Py2DArray_c128, Py2DArray_c128],
    ]
    | None,
    thresh_offdiag: float,
    thresh_zeroov: float,
    calculate_density_matrices: bool,
    integrality_threshold: float,
    linear_independence_threshold: float,
    use_magnetic_group: MagneticSymmetryAnalysisKind | None,
    use_double_group: bool,
    use_cayley_table: bool,
    symmetry_transformation_kind: SymmetryTransformationKind,
    eigenvalue_comparison_mode: EigenvalueComparisonMode,
    sao_h: Py2DArray_f64 | Py2DArray_c128 | None = None,
    write_overlap_eigenvalues: bool = True,
    write_character_table: bool = True,
    infinite_order_to_finite: int | None = None,
    angular_function_integrality_threshold: float = 1e-07,
    angular_function_linear_independence_threshold: float = 1e-07,
    angular_function_max_angular_momentum: int = 2,
) -> PyMultiDeterminants

Python-exposed function to run non-orthogonal configuration interaction using the internal solver and then perform representation symmetry analysis on the resulting real and complex multi-determinantal wavefunctions constructed from group-generated orbits.

The result is also logged via the qsym2-output logger at the INFO level.

If symmetry_transformation_kind includes spin transformation, the provided multi-determinantal wavefunctions with spin constraint structure will be augmented to the generalised spin constraint automatically.

Parameters:

inp_sym ¶
(str) –

A path to the QSym2FileType::Sym file containing the symmetry-group detection result for the system. This will be used to construct abstract groups and character tables for representation analysis.
pyorigins ¶
(Sequence[PySlaterDeterminant]) –

A list of Python-exposed Slater determinants whose coefficients are of type float64 or complex128. These determinants serve as origins for group-generated orbits which serve as basis states for non-orthogonal configuration interaction to yield multi-determinantal wavefunctions, the symmetry of which will be analysed by this function.
pybaos ¶
(Sequence[PyBasisAngularOrder]) –

Python-exposed structures containing basis angular order information, one for each explicit component per coefficient matrix.
sao ¶
(Py2DArray_f64 | Py2DArray_c128) –

The atomic-orbital overlap matrix whose elements are of type float64 or complex128.
enuc ¶
(float | complex) –

The nuclear repulsion energy.
onee ¶
(Py2DArray_f64 | Py2DArray_c128) –

The one-electron integral matrix whose elements are of type float64 or complex128.
twoe ¶
(Py4DArray_f64 | Py4DArray_c128 | None) –

The two-electron integral tensor whose elements are of type float64 or complex128. Either this or py_get_jk must be specified, but not both.
py_get_jk ¶
(Callable[[Py2DArray_f64 | Py2DArray_c128], tuple[Py2DArray_f64, Py2DArray_f64] | tuple[Py2DArray_c128, Py2DArray_c128]] | None) –

A Python function callable on a density matrix $\mathbf{D}$ to calculate the corresponding $\mathbf{J}$ and $\mathbf{K}$ matrices by contracting with appropriate two-electron integrals calculated on-the-fly. Either this or twoe must be specified, but not both.
thresh_offdiag ¶
(float) –

Threshold for identifying non-zero off-diagonal elements in Löwdin pairing.
thresh_zeroov ¶
(float) –

Threshold for identifying non-zero overlaps in Löwdin pairing.
calculate_density_matrices ¶
(bool) –

Boolean indicating if the density matrices for the resulting multi-determinants should be computed.
integrality_threshold ¶
(float) –

The threshold for verifying if subspace multiplicities are integral.
linear_independence_threshold ¶
(float) –

The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap matrix.
use_magnetic_group ¶
(MagneticSymmetryAnalysisKind | None) –

An option indicating if the magnetic group is to be used for symmetry analysis, and if so, whether unitary representations or unitary-antiunitary corepresentations should be used.
use_double_group ¶
(bool) –

A boolean indicating if the double group of the prevailing symmetry group is to be used for representation analysis instead.
use_cayley_table ¶
(bool) –

A boolean indicating if the Cayley table for the group, if available, should be used to speed up the calculation of orbit overlap matrices.
symmetry_transformation_kind ¶
(SymmetryTransformationKind) –

An enumerated type indicating the type of symmetry transformations to be performed on the origin determinant to generate the orbit. If this contains spin transformation, the multi-determinant will be augmented to generalised spin constraint automatically.
eigenvalue_comparison_mode ¶
(EigenvalueComparisonMode) –

An enumerated type indicating the mode of comparison of orbit overlap eigenvalues with the specified linear_independence_threshold.
sao_h ¶
(Py2DArray_f64 | Py2DArray_c128 | None, default: None ) –

The optional complex-symmetric atomic-orbital overlap matrix whose elements are of type float64 or complex128. This is required if antiunitary symmetry operations are involved.
write_overlap_eigenvalues ¶
(bool, default: True ) –

A boolean indicating if the eigenvalues of the determinant orbit overlap matrix are to be written to the output.
write_character_table ¶
(bool, default: True ) –

A boolean indicating if the character table of the prevailing symmetry group is to be printed out.
infinite_order_to_finite ¶
(int | None, default: None ) –

The finite order with which infinite-order generators are to be interpreted to form a finite subgroup of the prevailing infinite group. This finite subgroup will be used for symmetry analysis.
angular_function_integrality_threshold ¶
(float, default: 1e-07 ) –

The threshold for verifying if subspace multiplicities are integral for the symmetry analysis of angular functions.
angular_function_linear_independence_threshold ¶
(float, default: 1e-07 ) –

The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap matrix for the symmetry analysis of angular functions.
angular_function_max_angular_momentum ¶
(int, default: 2 ) –

The maximum angular momentum order to be used in angular function symmetry analysis.

Returns:

PyMultiDeterminants –

The result will be returned as an object containing the Slater determinant basis and the linear combination coefficients as a two-dimensional array with each column corresponding to one computed multi-determinantal state.

rep_analyse_multideterminants_orbit_basis_external_solver ¶

Python

rep_analyse_multideterminants_orbit_basis_external_solver(
    inp_sym: str,
    pyorigins: Sequence[PySlaterDeterminant],
    py_noci_solver: Callable[
        [Sequence[PySlaterDeterminantReal | PySlaterDeterminantComplex]],
        tuple[list[float], list[list[float]]]
        | tuple[list[complex], list[list[complex]]],
    ],
    pybaos: Sequence[PyBasisAngularOrder],
    density_matrix_calculation_thresholds: tuple[float, float] | None,
    integrality_threshold: float,
    linear_independence_threshold: float,
    use_magnetic_group: MagneticSymmetryAnalysisKind | None,
    use_double_group: bool,
    use_cayley_table: bool,
    symmetry_transformation_kind: SymmetryTransformationKind,
    eigenvalue_comparison_mode: EigenvalueComparisonMode,
    sao: Py2DArray_f64 | Py2DArray_c128,
    sao_h: Py2DArray_f64 | Py2DArray_c128 | None = None,
    write_overlap_eigenvalues: bool = True,
    write_character_table: bool = True,
    infinite_order_to_finite: int | None = None,
    angular_function_integrality_threshold: float = 1e-07,
    angular_function_linear_independence_threshold: float = 1e-07,
    angular_function_max_angular_momentum: int = 2,
) -> PyMultiDeterminants

Python-exposed function to perform representation symmetry analysis for real and complex multi-determinantal wavefunctions constructed from group-generated orbits.

The result is also logged via the qsym2-output logger at the INFO level.

If symmetry_transformation_kind includes spin transformation, the provided multi-determinantal wavefunctions will be augmented to generalised spin constraint automatically.

Parameters:

inp_sym ¶
(str) –

A path to the QSym2FileType::Sym file containing the symmetry-group detection result for the system. This will be used to construct abstract groups and character tables for representation analysis.
pyorigins ¶
(Sequence[PySlaterDeterminant]) –

A list of Python-exposed Slater determinants whose coefficients are of type float64 or complex128. These determinants serve as origins for group-generated orbits which serve as basis states for non-orthogonal configuration interaction to yield multi-determinantal wavefunctions, the symmetry of which will be analysed by this function.
py_noci_solver ¶
(Callable[[Sequence[PySlaterDeterminantReal | PySlaterDeterminantComplex]], tuple[list[float], list[list[float]]] | tuple[list[complex], list[list[complex]]]]) –

A Python function callable on a sequence of Slater determinants to perform non-orthogonal configuration interaction (NOCI) and return a list of NOCI energies and a corresponding list of lists of linear combination coefficients, where each inner list is for one multi-determinantal wavefunction resulting from the NOCI calculation.
pybaos ¶
(Sequence[PyBasisAngularOrder]) –

Python-exposed structures containing basis angular order information, one for each explicit component per coefficient matrix.
density_matrix_calculation_thresholds ¶
(tuple[float, float] | None) –

An optional pair of thresholds for Löwdin pairing, one for checking zero off-diagonal values, one for checking zero overlaps, when computing multi-determinantal density matrices. If None, no density matrices for the resulting multi-determinants will be computed.
integrality_threshold ¶
(float) –

The threshold for verifying if subspace multiplicities are integral.
linear_independence_threshold ¶
(float) –

The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap matrix.
use_magnetic_group ¶
(MagneticSymmetryAnalysisKind | None) –

An option indicating if the magnetic group is to be used for symmetry analysis, and if so, whether unitary representations or unitary-antiunitary corepresentations should be used.
use_double_group ¶
(bool) –

A boolean indicating if the double group of the prevailing symmetry group is to be used for representation analysis instead.
use_cayley_table ¶
(bool) –

A boolean indicating if the Cayley table for the group, if available, should be used to speed up the calculation of orbit overlap matrices.
symmetry_transformation_kind ¶
(SymmetryTransformationKind) –

An enumerated type indicating the type of symmetry transformations to be performed on the origin determinant to generate the orbit. If this contains spin transformation, the multi-determinant will be augmented to generalised spin constraint automatically.
eigenvalue_comparison_mode ¶
(EigenvalueComparisonMode) –

An enumerated type indicating the mode of comparison of orbit overlap eigenvalues with the specified linear_independence_threshold.
sao ¶
(Py2DArray_f64 | Py2DArray_c128) –

The atomic-orbital overlap matrix whose elements are of type float64 or complex128.
sao_h ¶
(Py2DArray_f64 | Py2DArray_c128 | None, default: None ) –

The optional complex-symmetric atomic-orbital overlap matrix whose elements are of type float64 or complex128. This is required if antiunitary symmetry operations are involved.
write_overlap_eigenvalues ¶
(bool, default: True ) –

A boolean indicating if the eigenvalues of the determinant orbit overlap matrix are to be written to the output.
write_character_table ¶
(bool, default: True ) –

A boolean indicating if the character table of the prevailing symmetry group is to be printed out.
infinite_order_to_finite ¶
(int | None, default: None ) –

The finite order with which infinite-order generators are to be interpreted to form a finite subgroup of the prevailing infinite group. This finite subgroup will be used for symmetry analysis.
angular_function_integrality_threshold ¶
(float, default: 1e-07 ) –

The threshold for verifying if subspace multiplicities are integral for the symmetry analysis of angular functions.
angular_function_linear_independence_threshold ¶
(float, default: 1e-07 ) –

The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap matrix for the symmetry analysis of angular functions.
angular_function_max_angular_momentum ¶
(int, default: 2 ) –

The maximum angular momentum order to be used in angular function symmetry analysis.

Returns:

PyMultiDeterminants –

The result will be returned as an object containing the Slater determinant basis and the linear combination coefficients as a two-dimensional array with each column corresponding to one computed multi-determinantal state.

qsym2 ¶

Attributes¶

PyMultiDeterminants module-attribute ¶

Classes¶

PyMultiDeterminantsReal ¶

basis ¶

coefficients ¶

energies ¶

density_matrices ¶

threshold ¶

Attributes¶

basis instance-attribute ¶

coefficients instance-attribute ¶

energies instance-attribute ¶

density_matrices instance-attribute ¶

threshold instance-attribute ¶

Functions¶

complex_symmetric ¶

state_coefficients ¶

state_energy ¶

state_density_matrix ¶

PyMultiDeterminantsComplex ¶

basis ¶

coefficients ¶

energies ¶

density_matrices ¶

threshold ¶

Attributes¶

basis instance-attribute ¶

coefficients instance-attribute ¶

energies instance-attribute ¶

density_matrices instance-attribute ¶

threshold instance-attribute ¶

Functions¶

complex_symmetric ¶

state_coefficients ¶

state_energy ¶

state_density_matrix ¶

Functions¶

rep_analyse_multideterminants_eager_basis ¶

inp_sym ¶

pydets ¶

coefficients ¶

energies ¶

pybaos ¶

integrality_threshold ¶

linear_independence_threshold ¶

use_magnetic_group ¶

use_double_group ¶

use_cayley_table ¶

symmetry_transformation_kind ¶

eigenvalue_comparison_mode ¶

sao ¶

sao_h ¶

write_overlap_eigenvalues ¶

write_character_table ¶

infinite_order_to_finite ¶

angular_function_integrality_threshold ¶

angular_function_linear_independence_threshold ¶

angular_function_max_angular_momentum ¶

rep_analyse_multideterminants_orbit_basis_internal_solver ¶

inp_sym ¶

pyorigins ¶

pybaos ¶

sao ¶

enuc ¶

onee ¶

twoe ¶

py_get_jk ¶

thresh_offdiag ¶

thresh_zeroov ¶

calculate_density_matrices ¶

integrality_threshold ¶

linear_independence_threshold ¶

use_magnetic_group ¶

use_double_group ¶

use_cayley_table ¶

symmetry_transformation_kind ¶

eigenvalue_comparison_mode ¶

sao_h ¶

PyMultiDeterminants `module-attribute` ¶

`basis` ¶

`coefficients` ¶

`energies` ¶

`density_matrices` ¶

`threshold` ¶

basis `instance-attribute` ¶

coefficients `instance-attribute` ¶

energies `instance-attribute` ¶

density_matrices `instance-attribute` ¶

threshold `instance-attribute` ¶

`basis` ¶

`coefficients` ¶

`energies` ¶

`density_matrices` ¶

`threshold` ¶

basis `instance-attribute` ¶

coefficients `instance-attribute` ¶

energies `instance-attribute` ¶

density_matrices `instance-attribute` ¶

threshold `instance-attribute` ¶

`inp_sym` ¶

`pydets` ¶

`coefficients` ¶

`energies` ¶

`pybaos` ¶

`integrality_threshold` ¶

`linear_independence_threshold` ¶

`use_magnetic_group` ¶

`use_double_group` ¶

`use_cayley_table` ¶

`symmetry_transformation_kind` ¶

`eigenvalue_comparison_mode` ¶

`sao` ¶

`sao_h` ¶

`write_overlap_eigenvalues` ¶

`write_character_table` ¶

`infinite_order_to_finite` ¶

`angular_function_integrality_threshold` ¶

`angular_function_linear_independence_threshold` ¶

`angular_function_max_angular_momentum` ¶

`inp_sym` ¶

`pyorigins` ¶

`pybaos` ¶

`sao` ¶

`enuc` ¶

`onee` ¶

`twoe` ¶

`py_get_jk` ¶

`thresh_offdiag` ¶

`thresh_zeroov` ¶

`calculate_density_matrices` ¶

`integrality_threshold` ¶

`linear_independence_threshold` ¶

`use_magnetic_group` ¶

`use_double_group` ¶

`use_cayley_table` ¶

`symmetry_transformation_kind` ¶

`eigenvalue_comparison_mode` ¶

`sao_h` ¶

`write_overlap_eigenvalues` ¶

`write_character_table` ¶

`infinite_order_to_finite` ¶

`angular_function_integrality_threshold` ¶

`angular_function_linear_independence_threshold` ¶

`angular_function_max_angular_momentum` ¶

`inp_sym` ¶

`pyorigins` ¶

`py_noci_solver` ¶

`pybaos` ¶

`density_matrix_calculation_thresholds` ¶

`integrality_threshold` ¶

`linear_independence_threshold` ¶

`use_magnetic_group` ¶

`use_double_group` ¶

`use_cayley_table` ¶

`symmetry_transformation_kind` ¶

`eigenvalue_comparison_mode` ¶

`sao` ¶

`sao_h` ¶