vibeqc.GCPResult¶

class vibeqc.GCPResult(energy, basis_name, params, gradient=None)[source]¶

Bases: object

Return value of compute_gcp().

Parameters:

energy (float)
basis_name (str)
params (GCPParams)
gradient (ndarray | None)

energy¶

gCP correction energy (Hartree). Always non-negative — gCP opposes the BSSE over-binding of incomplete basis sets, so a positive correction is added to the SCF total.

Type:: float

gradient¶

(n_atoms, 3) nuclear gradient ∂E_gCP/∂R_A (Hartree/bohr). Only present when compute_gcp was called with with_gradient=True; otherwise None.

Type:: np.ndarray, optional

basis_name¶

Echo of the target basis set the correction was evaluated for.

Type:: str

params¶

The parameter set that was used. Recorded so callers can dump provenance into a log without a second lookup.

Type:: GCPParams

__init__(energy, basis_name, params, gradient=None)¶

Parameters:

energy (float)
basis_name (str)
params (GCPParams)
gradient (ndarray | None)

Return type:

None

Methods

__init__(energy, basis_name, params[, gradient])

Attributes

`gradient`
`energy`
`basis_name`
`params`

energy: float¶

basis_name: str¶

params: GCPParams¶

gradient: ndarray | None = None¶