enerzyme.models.layers.dispersion.grimme_d4.GrimmeD4EnergyLayer

class enerzyme.models.layers.dispersion.grimme_d4.GrimmeD4EnergyLayer(cutoff: float | None = None, s6: float = 1.0, s8: float = 1.61679827, a1: float = 0.44959224, a2: float = 3.35743605, g_a: float = 3.0, g_c: float = 2.0, k2: float = 1.3333333333333333, k4: float = 4.10451, k5: float = 19.08857, k6: float = 254.5553148552, kn: float = 7.5, wf: float = 6.0, max_Za: int = 87, Hartree_in_E: float = 1, Bohr_in_R: float = 0.5291772108)

Bases: BaseFFLayer

__init__(cutoff: float | None = None, s6: float = 1.0, s8: float = 1.61679827, a1: float = 0.44959224, a2: float = 3.35743605, g_a: float = 3.0, g_c: float = 2.0, k2: float = 1.3333333333333333, k4: float = 4.10451, k5: float = 19.08857, k6: float = 254.5553148552, kn: float = 7.5, wf: float = 6.0, max_Za: int = 87, Hartree_in_E: float = 1, Bohr_in_R: float = 0.5291772108) → None

Initializes the D4DispersionEnergy class.

get_E_disp_a(Za: Tensor, Qa: Tensor, Dij_lr: Tensor, idx_i: Tensor, idx_j: Tensor) → Tensor

reset_parameters() → None

For compatibility with other modules.

set_cutoff(cutoff: float | None = None) → None

Can be used to change the cutoff.