dxtb.components#
Components#
The tight-binding components are the central building blocks of the each model.
The components are split into Interaction and
Classical components. The
Interaction components define the Hamiltonian
and, correspondingly, are density- or charge-dependent and required for the
SCF. The Classical components are classical
corrections that do not dependent on the density or charges.
The components are usually initialized with a parametrization and the atomic
numbers of the system within the Calculator, i.e., they do not
require user intervention. For explicit instantiation, we provide factory
functions.
import torch
from dxtb import GFN1_XTB
from dxtb.components.dispersion import new_dispersion
numbers = torch.tensor([3, 1])
disp = new_dispersion(numbers, GFN1_XTB)
print(disp.label) # DispersionD3
Modules