Container for DFT-D3 type dispersion correction. More...

Inheritance diagram for tblite_disp_d3::d3_dispersion:

Public Member Functions
procedure	get_engrad (self, mol, cache, energies, gradient, sigma)
	Evaluate non-selfconsistent part of the dispersion correction.

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
type(d3_model)	model

type(rational_damping_param)	param

type(realspace_cutoff)	cutoff

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

Detailed Description

Container for DFT-D3 type dispersion correction.

Member Function/Subroutine Documentation

procedure tblite_disp_d3::d3_dispersion::get_engrad	(	class(d3_dispersion), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache,
		real(wp), dimension(:), intent(inout)	energies,
		real(wp), dimension(:, :), intent(inout), optional, contiguous	gradient,
		real(wp), dimension(:, :), intent(inout), optional, contiguous	sigma )

Evaluate non-selfconsistent part of the dispersion correction.

Parameters

[in]	self	Instance of the dispersion correction
[in]	mol	Molecular structure data
[in,out]	cache	Cached data between different dispersion runs
[in,out]	energies	Dispersion energy
[in,out]	gradient	Dispersion gradient
[in,out]	sigma	Dispersion virial

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