Tight-Binding Components

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Tight-Binding 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

If you want to create a custom component, check out Creating New Components.

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