Abstract base class for classical interactions, like repulsion interactions. More...

Inheritance diagram for tblite_repulsion_type::repulsion_type:

Additional Inherited Members
Public Member Functions inherited from tblite_container_type::container_type
procedure	update (self, mol, cache)
	Update container cache.

procedure	variable_info (self)
	Get information about density dependent quantities used in the energy.

procedure	get_engrad (self, mol, cache, energies, gradient, sigma)
	Evaluate non-selfconsistent part of the interaction.

procedure	get_energy (self, mol, cache, wfn, energies)
	Evaluate selfconsistent energy of the interaction.

procedure	get_potential (self, mol, cache, wfn, pot)
	Evaluate charge dependent potential shift from the interaction.

procedure	get_potential_gradient (self, mol, cache, wfn, pot)
	Evaluate gradient of charge dependent potential shift from the interaction.

procedure	get_gradient (self, mol, cache, wfn, gradient, sigma)
	Evaluate gradient contributions from the selfconsistent interaction.

procedure	info (self, verbosity, indent)
	Information on container.

Data Fields inherited from tblite_container_type::container_type
character(len=:), allocatable	label
	Label identifying this contribution.

Detailed Description

Abstract base class for classical interactions, like repulsion interactions.

This class provides a method to retrieve the contributions to the energy, gradient and virial within a given cutoff.

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

Additional Inherited Members