tblite_coulomb_thirdorder::onsite_thirdorder Type Reference

Onsite correction for third-order charge expansion. More...

Inheritance diagram for tblite_coulomb_thirdorder::onsite_thirdorder:

Public Member Functions
procedure	update (self, mol, cache)
	Update container cache.
procedure	variable_info (self)
	Get information about density dependent quantities used in the energy.
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.
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
logical	shell_resolved
	Whether the third order contribution is shell-dependent.
integer, dimension(:), allocatable	nsh_at
	Number of shell for each atom.
integer, dimension(:), allocatable	ish_at
	Shell offset for each atom.
real(wp), dimension(:, :), allocatable	hubbard_derivs
	Hubbard derivatives for each species.
Data Fields inherited from tblite_container_type::container_type
character(len=:), allocatable	label
	Label identifying this contribution.

Detailed Description

Onsite correction for third-order charge expansion.

Member Function/Subroutine Documentation

get_energy()

procedure tblite_coulomb_thirdorder::onsite_thirdorder::get_energy	(	class(onsite_thirdorder), 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 )

Evaluate selfconsistent energy of the interaction.

Parameters

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

get_gradient()

procedure tblite_coulomb_thirdorder::onsite_thirdorder::get_gradient	(	class(onsite_thirdorder), 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), contiguous	gradient,
		real(wp), dimension(:, :), intent(inout), contiguous	sigma )

Evaluate gradient contributions from the selfconsistent interaction.

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	wfn	Wavefunction data
[in,out]	gradient	Molecular gradient of the repulsion energy
[in,out]	sigma	Strain derivatives of the repulsion energy

get_potential()

procedure tblite_coulomb_thirdorder::onsite_thirdorder::get_potential	(	class(onsite_thirdorder), 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 )

Evaluate charge dependent potential shift from the interaction.

Parameters

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

get_potential_gradient()

procedure tblite_coulomb_thirdorder::onsite_thirdorder::get_potential_gradient	(	class(onsite_thirdorder), 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 )

Evaluate gradient of charge dependent potential shift from the interaction.

Parameters

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

update()

procedure tblite_coulomb_thirdorder::onsite_thirdorder::update	(	class(onsite_thirdorder), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache )

Update container cache.

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container

variable_info()

procedure tblite_coulomb_thirdorder::onsite_thirdorder::variable_info

(

class(onsite_thirdorder), intent(in)

self

)

Get information about density dependent quantities used in the energy.

Parameters

[in]

self

Instance of the electrostatic container

Returns

Information on the required potential data

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

• /home/runner/work/tblite/tblite/src/tblite/coulomb/thirdorder.f90