Container to evaluate classical repulsion interactions for the xTB Hamiltonian. More...

Inheritance diagram for tblite_repulsion_effective::tb_repulsion:

Public Member Functions
procedure	get_engrad (self, mol, cache, energies, gradient, sigma)
	Evaluate classical interaction for energy and derivatives.

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
real(wp), dimension(:, :), allocatable	alpha
	Exponent for the repulsion interaction.

real(wp), dimension(:, :), allocatable	zeff
	Effective nuclear charge.

real(wp), dimension(:, :), allocatable	kexp
	Scaling of the repulsion exponents.

real(wp), dimension(:, :), allocatable	rexp
	Exponent of the repulsion polynomial.

real(wp)	cutoff = 25.0_wp
	Real-space cutoff.

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

Detailed Description

Container to evaluate classical repulsion interactions for the xTB Hamiltonian.

Member Function/Subroutine Documentation

procedure tblite_repulsion_effective::tb_repulsion::get_engrad	(	class(tb_repulsion), 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 classical interaction for energy and derivatives.

Parameters

[in]	self	Instance of the repulsion container
[in]	mol	Molecular structure data
[in,out]	cache	Cached data between different runs
[in,out]	energies	Repulsion energy
[in,out]	gradient	Molecular gradient of the repulsion energy
[in,out]	sigma	Strain derivatives of the repulsion energy

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