vibeqc.CISDResult¶

class vibeqc.CISDResult(e_total, e_corr, e_ref, ci_coeffs, determinants, n_det=0, reference_weight=0.0, max_excitation=2, n_core=0, converged=True, eigenvalues=None, e_totals=<factory>, ci_coeffs_all=None, _nalpha=0, _nbeta=0)[source]¶

Bases: object

Result of a fixed-space CISD (or CIS, max_excitation=1).

Parameters:

e_total (float)
e_corr (float)
e_ref (float)
ci_coeffs (ndarray)
determinants (list)
n_det (int)
reference_weight (float)
max_excitation (int)
n_core (int)
converged (bool)
eigenvalues (ndarray | None)
e_totals (list)
ci_coeffs_all (ndarray | None)
_nalpha (int)
_nbeta (int)

e_total¶

Ground-state total energy (CI eigenvalue + nuclear repulsion + frozen- core energy).

Type:: float

e_corr¶

Correlation energy E_total − E_ref (E_ref = energy of the reference determinant in the same integrals; this is the SCF energy when the orbitals are the SCF MOs).

Type:: float

e_ref¶

Reference-determinant total energy.

Type:: float

ci_coeffs¶

Ground-state CI vector over determinants (shape (n_det,)).

Type:: np.ndarray

determinants¶

The (alpha_occ, beta_occ) determinants spanning the CISD space, in the active-space orbital numbering.

Type:: list[SpinDet]

n_det¶

Determinant-space size.

Type:: int

reference_weight¶

Squared CI coefficient of the reference determinant (closeness to a single-reference picture).

Type:: float

max_excitation¶

1 for CIS, 2 for CISD.

Type:: int

n_core¶

Frozen (doubly-occupied, uncorrelated) core orbitals.

Type:: int

converged¶

Always True — the space is diagonalised exactly.

Type:: bool

eigenvalues¶

All CI total energies (ascending), useful for excited roots / spectra.

Type:: np.ndarray

e_totals¶

Total energies of the lowest nroots roots.

Type:: list[float]

ci_coeffs_all¶

(n_det, nroots) eigenvectors when nroots > 1 (else None).

Type:: np.ndarray or None

__init__(e_total, e_corr, e_ref, ci_coeffs, determinants, n_det=0, reference_weight=0.0, max_excitation=2, n_core=0, converged=True, eigenvalues=None, e_totals=<factory>, ci_coeffs_all=None, _nalpha=0, _nbeta=0)¶

Parameters:

e_total (float)
e_corr (float)
e_ref (float)
ci_coeffs (ndarray)
determinants (list)
n_det (int)
reference_weight (float)
max_excitation (int)
n_core (int)
converged (bool)
eigenvalues (ndarray | None)
e_totals (list)
ci_coeffs_all (ndarray | None)
_nalpha (int)
_nbeta (int)

Return type:

None

Methods

`__init__`(e_total, e_corr, e_ref, ci_coeffs, ...)
`dominant_configurations`([n, root, min_weight])	Leading `(description, coefficient, weight)` of a CI root.

Attributes

`ci_coeffs_all`
`converged`
`eigenvalues`
`max_excitation`
`n_core`
`n_det`
`reference_weight`
`e_total`
`e_corr`
`e_ref`
`ci_coeffs`
`determinants`
`e_totals`

e_total: float¶

e_corr: float¶

e_ref: float¶

ci_coeffs: ndarray¶

determinants: list¶

n_det: int = 0¶

reference_weight: float = 0.0¶

max_excitation: int = 2¶

n_core: int = 0¶

converged: bool = True¶

eigenvalues: ndarray | None = None¶

e_totals: list¶

ci_coeffs_all: ndarray | None = None¶

dominant_configurations(n=5, *, root=0, min_weight=0.0)[source]¶

Leading (description, coefficient, weight) of a CI root.

Sorted by descending weight (squared coefficient). description is relative to the reference (see _describe_configuration()).

Parameters:

n (int)
root (int)
min_weight (float)

Return type:

list[tuple[str, float, float]]