Module interface

DFTD4 interface (safe wrapper).

Structs

DFTD4Model

DFTD4 dispersion model.

DFTD4Output

DFTD4 returned result.

DFTD4PairwiseOutput

DFTD4 pairwise returned result.

DFTD4Param

Basic struct for damping parameters, representing a parametrization of a DFT-D4 method.

DFTD4PropertyOutput

DFTD4 property returned result.

DFTD4RationalDampingParam

DFTD4 rational damping parameters.

DFTD4RationalDampingParamBuilder

Builder for DFTD4RationalDampingParam.

DFTD4Structure

Molecular structure data.

Enums

DFTD4Error

DFTD4 error class.

Functions

dftd4_get_api_version

Get the version of the DFTD4 library.

dftd4_get_api_version_compact

Get the version of the DFTD4 library in list of integers (major, minor, patch).