tblite_coulomb_charge_type::coulomb_charge_type Type Reference

General second-order electrostatics. More...

Inheritance diagram for tblite_coulomb_charge_type::coulomb_charge_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_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_gradient (self, mol, cache, wfn, gradient, sigma)
	Evaluate gradient contributions from the selfconsistent interaction.
procedure(get_coulomb_matrix), deferred	get_coulomb_matrix (self, mol, cache, amat)
	Evaluate Coulomb matrix.
procedure(get_coulomb_derivs), deferred	get_coulomb_derivs (self, mol, cache, qat, qsh, dadr, dadl, atrace)
	Evaluate uncontracted derivatives of Coulomb matrix.
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_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	nshell
	Number of shells for each atom.
integer, dimension(:), allocatable	offset
	Index offset for each shell.
Data Fields inherited from tblite_container_type::container_type
character(len=:), allocatable	label
	Label identifying this contribution.

Detailed Description

General second-order electrostatics.

Member Function/Subroutine Documentation

get_coulomb_derivs()

procedure(get_coulomb_derivs), deferred tblite_coulomb_charge_type::coulomb_charge_type::get_coulomb_derivs ( class(coulomb_charge_type), intent(in) self, type(structure_type), intent(in) mol, type(coulomb_cache), intent(inout) cache, real(wp), dimension(:), intent(in) qat, real(wp), dimension(:), intent(in) qsh, real(wp), dimension(:, :, :), intent(out), contiguous dadr, real(wp), dimension(:, :, :), intent(out), contiguous dadl, real(wp), dimension(:, :), intent(out), contiguous atrace )

pure virtual

Evaluate uncontracted derivatives of Coulomb matrix.

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	qat	Atomic partial charges
[in]	qsh	Shell-resolved partial charges
[out]	dadr	Derivative of interactions with respect to cartesian displacements
[out]	dadl	Derivative of interactions with respect to strain deformations
[out]	atrace	On-site derivatives with respect to cartesian displacements

get_coulomb_matrix()

procedure(get_coulomb_matrix), deferred tblite_coulomb_charge_type::coulomb_charge_type::get_coulomb_matrix ( class(coulomb_charge_type), intent(in) self, type(structure_type), intent(in) mol, type(coulomb_cache), intent(inout) cache, real(wp), dimension(:, :), intent(out), contiguous amat )

pure virtual

Evaluate Coulomb matrix.

Parameters

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

get_energy()

procedure tblite_coulomb_charge_type::coulomb_charge_type::get_energy	(	class(coulomb_charge_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 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_charge_type::coulomb_charge_type::get_gradient	(	class(coulomb_charge_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 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_charge_type::coulomb_charge_type::get_potential	(	class(coulomb_charge_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 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_charge_type::coulomb_charge_type::update	(	class(coulomb_charge_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 electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container

variable_info()

procedure tblite_coulomb_charge_type::coulomb_charge_type::variable_info

(

class(coulomb_charge_type), 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/charge/type.f90