A selectable short-range (repulsion-dispersion) parameter set. More...

#include <dimer_interaction.h>

Public Member Functions
bool	typed () const

Public Attributes
std::string	name
	canonical name, recorded in written output

std::string	description
	one line, shown in –help

std::string	atom_typing
	Atom typing the parameters are indexed by: "neighcrys" (W99 labels), "neighcrys-fit" (FIT labels), or "none" for element-based.

std::vector< std::string >	aliases

Detailed Description

A selectable short-range (repulsion-dispersion) parameter set.

The single place that maps a user-facing name onto one of the builders above, shared by occ cg -m and occ dma --csp-force-field so the two agree on what "fit" or "w99" means. Adding a set is one entry in short_range_model_registry() and one branch in make_force_field().

Member Function Documentation

◆ typed()

bool occ::mults::ShortRangeModel::typed ( ) const

inline

Member Data Documentation

◆ aliases

std::vector<std::string> occ::mults::ShortRangeModel::aliases

◆ atom_typing

std::string occ::mults::ShortRangeModel::atom_typing

Atom typing the parameters are indexed by: "neighcrys" (W99 labels), "neighcrys-fit" (FIT labels), or "none" for element-based.

◆ description

std::string occ::mults::ShortRangeModel::description

one line, shown in –help

◆ name

std::string occ::mults::ShortRangeModel::name

canonical name, recorded in written output

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/mults/dimer_interaction.h

Public Member Functions

Public Attributes