tblite_container_type::container_type Type Reference

Abstract base class for interactions containers. More...

Inheritance diagram for tblite_container_type::container_type:

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_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
character(len=:), allocatable	label
	Label identifying this contribution.

Detailed Description

Abstract base class for interactions containers.

Member Function/Subroutine Documentation

get_energy()

procedure tblite_container_type::container_type::get_energy	(	class(container_type), 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 interaction container
[in]	mol	Molecular structure data
[in,out]	cache	Cached data between different runs
[in]	wfn	Wavefunction data
[in,out]	energies	Interaction energy

get_engrad()

procedure tblite_container_type::container_type::get_engrad	(	class(container_type), 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 interaction.

Parameters

[in]	self	Instance of the interaction container
[in]	mol	Molecular structure data
[in,out]	cache	Cached data between different runs
[in,out]	energies	Interaction energy
[in,out]	gradient	Interaction gradient
[in,out]	sigma	Interaction virial

get_gradient()

procedure tblite_container_type::container_type::get_gradient	(	class(container_type), 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 interaction container
[in]	mol	Molecular structure data
[in,out]	cache	Cached data between different runs
[in]	wfn	Wavefunction data
[in,out]	gradient	Interaction gradient
[in,out]	sigma	Interaction virial

get_potential()

procedure tblite_container_type::container_type::get_potential	(	class(container_type), 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 interaction container
[in]	mol	Molecular structure data
[in,out]	cache	Cached data between different runs
[in]	wfn	Wavefunction data
[in,out]	pot	Density dependent potential

get_potential_gradient()

procedure tblite_container_type::container_type::get_potential_gradient	(	class(container_type), 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 interaction container
[in]	mol	Molecular structure data
[in,out]	cache	Cached data between different runs
[in]	wfn	Wavefunction data
[in,out]	pot	Density dependent potential

info()

procedure tblite_container_type::container_type::info	(	class(container_type), intent(in)	self,
		integer, intent(in)	verbosity,
		character(len=*), intent(in)	indent )

Information on container.

Parameters

[in]	self	Instance of the interaction container
[in]	verbosity	Verbosity level
[in]	indent	Indentation level

Returns

Information on the container

update()

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

Update container cache.

Parameters

[in]	self	Instance of the interaction container
[in]	mol	Molecular structure data
[in,out]	cache	Cached data between different runs

variable_info()

procedure tblite_container_type::container_type::variable_info

(

class(container_type), intent(in)

self

)

Get information about density dependent quantities used in the energy.

Parameters

[in]

self

Instance of the interaction 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/container/type.f90