vibeqc.PeriodicDispersionResult¶

class vibeqc.PeriodicDispersionResult(energy, gradient, stress, backend, supercell)[source]¶

Per-unit-cell dispersion energy plus optional gradient.

Parameters:

energy¶

E_disp per unit cell in Hartree.

gradient¶

(n_atoms, 3) array of ∂E_disp / ∂r_A in Hartree / bohr, or shape (0, 3) when with_gradient=False.

stress¶

(3, 3) cell stress tensor in Hartree / bohr³, or None when not provided by the backend / not requested.

backend¶

Which backend produced the result ("dftd3" / "builtin").

supercell¶

Supercell expansion used by the builtin backend. (1, 1, 1) for the dftd3 backend (it handles the lattice sum internally).

__init__(energy, gradient, stress, backend, supercell)¶

Parameters:

Return type:

None

Methods

__init__(energy, gradient, stress, backend, ...)

Attributes