pydft_qmmm.hamiltonians.qmmm_hamiltonian

A Hamiltonian defining the inter-subsystem coupling in QM/MM.

pydft_qmmm.hamiltonians.qmmm_hamiltonian._DEFAULT_FORCE_MATRIX

The default force matrix, which has no level of theory coupling subsystem I to subsystems II and III.

pydft_qmmm.hamiltonians.qmmm_hamiltonian._CLOSE_EMBEDDING

The levels of theory for I-II and II-I forces for different close-range embedding schemes.

pydft_qmmm.hamiltonians.qmmm_hamiltonian._LONG_EMBEDDING

The levels of theory for I-III and III-I forces for different long-range embedding schemes.

pydft_qmmm.hamiltonians.qmmm_hamiltonian._SUPPORTED_EMBEDDING

Allowed pairs of close-range and long-range embedding schemes.

Classes

QMMMHamiltonian([close_range, long_range, ...])

A Hamiltonian defining inter-subsystem coupling in QM/MM.