pydft_qmmm.utils.constants

A module containing unit conversions, constants, and enumerations.

pydft_qmmm.utils.constants.BOHR_PER_ANGSTROM

The number of atomic length units per Angstrom.

pydft_qmmm.utils.constants.KJMOL_PER_EH

The amount of energy in kilojoules per mole per Hartree.

pydft_qmmm.utils.constants.KB

The Boltzmann constant in kilojoules per mole per Kelvin.

pydft_qmmm.utils.constants.ELEMENT_TO_MASS

A dictionary of atomic weights (\(\mathrm{AMU}\)) keyed by the element symbol.

Classes

Subsystem(*values)	Enumeration of the regions of the system.
TheoryLevel(*values)	Enumeration of the different levels of theory.