dxtb.integrals.factories.new_hcore

dxtb.integrals.factories.new_hcore(numbers, par, ihelp, device=None, dtype=None)

Create Core Hamiltonian instance based on parametrization.

Return type:

GFN1Hamiltonian | GFN2Hamiltonian

Parameters:

• numbers (Tensor)

• par (Param | ParamModule)

• ihelp (IndexHelper)

• device (device | None)

• dtype (dtype | None)