vibeqc.D4Result¶

class vibeqc.D4Result(energy, functional, gradient=None)[source]¶

Bases: object

Result of a compute_d4() call.

Parameters:

energy (float)
functional (str)
gradient (ndarray | None)

energy¶

Dispersion energy contribution (Hartree). Negative for bound systems.

Type:: float

gradient¶

(n_atoms, 3) array of nuclear gradients of the D4 energy in Hartree/bohr. Only present when compute_d4 was called with with_gradient=True; otherwise None.

Type:: np.ndarray, optional

functional¶

Lowercase functional name that was used to look up the D4 damping parameters (e.g. "b2plyp", "dsd-pbep86").

Type:: str

__init__(energy, functional, gradient=None)¶

Parameters:

energy (float)
functional (str)
gradient (ndarray | None)

Return type:

None

Methods

__init__(energy, functional[, gradient])

Attributes

`gradient`
`energy`
`functional`

energy: float¶

functional: str¶

gradient: ndarray | None = None¶