dxtb.integrals.wrappers.hcore

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dxtb.integrals.wrappers.hcore#

dxtb.integrals.wrappers.hcore(numbers, positions, par, **kwargs)[source]#

Shortcut for the core Hamiltonian matrix calculation.

Parameters:

  • numbers (Tensor) – Atomic numbers for all atoms in the system (shape: (..., nat)).

  • positions (Tensor) – Cartesian coordinates of all atoms (shape: (..., nat, 3)).

  • par (Param) – Representation of an extended tight-binding model.

  • kwargs (Any)

Returns:

Core Hamiltonian matrix of shape (nb, nao, nao).

Return type:

Tensor

Raises:

  • ValueError – If the Hamiltonian parametrization does not contain meta data or if the meta data does not contain a name to select the correct Hamiltonian.

  • ValueError – If the Hamiltonian name is unknown.

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