On-site spin-interaction. More...

Inheritance diagram for tblite_spin::spin_polarization:

Public Member Functions
procedure	variable_info (self)
	Return dependency on density.
procedure	get_energy (self, mol, cache, wfn, energies)
	Get spin-polarization energy.
procedure	get_potential (self, mol, cache, wfn, pot)
	Get spin-polarization potential.
Public Member Functions inherited from tblite_container_type::container_type
procedure	set_partition (self, partition)
	Assign an externally managed share of the interaction loops.
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
integer, dimension(:), allocatable	nsh_at
	Number of shells for each atom.
integer, dimension(:), allocatable	ish_at
	Index offset for each shell block.
real(wp), dimension(:, :, :), allocatable	wll
	Spin constants for each element.
Data Fields inherited from tblite_container_type::container_type
character(len=:), allocatable	label
	Label identifying this contribution.
type(work_partition)	partition = work_partition()
	Share of the interaction loops evaluated by this instance.

Detailed Description

On-site spin-interaction.

Member Function/Subroutine Documentation

procedure tblite_spin::spin_polarization::get_energy	(	class(spin_polarization), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache,
		type(wavefunction_type), intent(in)	wfn,
		real(wp), dimension(:), intent(inout)	energies )

Get spin-polarization energy.

Parameters

[in]	self	Instance of the spin-polarization container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	wfn	Wavefunction data
[in,out]	energies	spin-polarization energy

procedure tblite_spin::spin_polarization::get_potential	(	class(spin_polarization), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache,
		type(wavefunction_type), intent(in)	wfn,
		type(potential_type), intent(inout)	pot )

Get spin-polarization potential.

Parameters

[in]	self	Instance of the spin-polarization container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	wfn	Wavefunction data
[in,out]	pot	Density dependent potential

procedure tblite_spin::spin_polarization::variable_info ( class(spin_polarization), intent(in) self )

Return dependency on density.

Parameters

[in] self Instance of the spin-polarization container

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