vibeqc.HirshfeldResult¶

class vibeqc.HirshfeldResult(charges, electron_population, promolecule_norm, molecule_norm, n_grid_points)[source]¶

Bases: object

Output of hirshfeld_charges().

Parameters:

charges (ndarray)
electron_population (ndarray)
promolecule_norm (float)
molecule_norm (float)
n_grid_points (int)

charges¶

(n_atoms,) array of Hirshfeld atomic partial charges in electrons. Sums to molecule.charge to grid precision. Sign convention matches mulliken_charges() / loewdin_charges() (positive = electron-deficient).

Type:: np.ndarray

electron_population¶

(n_atoms,) array of ∫ w_A(r) ρ(r) dV — the Hirshfeld- partitioned electron count on each atom. Z_A − this is charges[A].

Type:: np.ndarray

promolecule_norm¶

∫ ρ_pro dV evaluated on the grid; should ≈ n_electrons. Diagnostic: when this deviates by > 1e-3 from the integer electron count, the integration grid is too coarse or the SAD promolecule didn’t converge for some atom (very rare).

Type:: float

molecule_norm¶

∫ ρ_mol dV evaluated on the same grid; should also ≈ n_electrons. Comparing the two norms tells you whether grid error is in the molecular density or the promolecule.

Type:: float

n_grid_points¶

Total Becke-Lebedev-Treutler grid point count used. Scales with GridOptions.n_radial × angular order × n_atoms.

Type:: int

__init__(charges, electron_population, promolecule_norm, molecule_norm, n_grid_points)¶

Parameters:

charges (ndarray)
electron_population (ndarray)
promolecule_norm (float)
molecule_norm (float)
n_grid_points (int)

Return type:

None

Methods

__init__(charges, electron_population, ...)

Attributes

`charges`
`electron_population`
`promolecule_norm`
`molecule_norm`
`n_grid_points`

charges: ndarray¶

electron_population: ndarray¶

promolecule_norm: float¶

molecule_norm: float¶

n_grid_points: int¶