tblite_coulomb_multipole::damped_multipole Type Reference

Container to handle multipole electrostatics. More...

Inheritance diagram for tblite_coulomb_multipole::damped_multipole:

Public Member Functions
procedure	update (self, mol, cache)
	Update cache from container.
procedure	variable_info (self)
	Return dependency on density.
procedure	get_energy (self, mol, cache, wfn, energies)
	Get anisotropic electrostatic energy.
procedure	get_potential (self, mol, cache, wfn, pot)
	Get anisotropic electrostatic potential.
procedure	get_gradient (self, mol, cache, wfn, gradient, sigma)
	Get derivatives of anisotropic electrostatics.
procedure	get_energy_axc (self, mol, wfn, energies)
	Get only AXC part of the anisotropic electrostatics.
procedure	get_energy_aes (self, mol, cache, wfn, energies)
	Get AES energy of the anisotropic electrostatics.
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)	kdmp3 = 0.0_wp
	Damping function for inverse quadratic contributions.
real(wp)	kdmp5 = 0.0_wp
	Damping function for inverse cubic contributions.
real(wp), dimension(:), allocatable	dkernel
	Kernel for on-site dipole exchange-correlation.
real(wp), dimension(:), allocatable	qkernel
	Kernel for on-site quadrupolar exchange-correlation.
real(wp)	shift = 0.0_wp
	Shift for the generation of the multipolar damping radii.
real(wp)	kexp = 0.0_wp
	Exponent for the generation of the multipolar damping radii.
real(wp)	rmax = 0.0_wp
	Maximum radius for the multipolar damping radii.
real(wp), dimension(:), allocatable	rad
	Base radii for the multipolar damping radii.
real(wp), dimension(:), allocatable	valence_cn
	Valence coordination number.
type(gfn_ncoord_type), allocatable	ncoord
	Coordination number container for multipolar damping radii.
Data Fields inherited from tblite_container_type::container_type
character(len=:), allocatable	label
	Label identifying this contribution.

Detailed Description

Container to handle multipole electrostatics.

Member Function/Subroutine Documentation

get_energy()

procedure tblite_coulomb_multipole::damped_multipole::get_energy	(	class(damped_multipole), 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 anisotropic electrostatic energy.

Parameters

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

get_energy_aes()

procedure tblite_coulomb_multipole::damped_multipole::get_energy_aes	(	class(damped_multipole), 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 AES energy of the anisotropic electrostatics.

Parameters

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

get_energy_axc()

procedure tblite_coulomb_multipole::damped_multipole::get_energy_axc	(	class(damped_multipole), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(wavefunction_type), intent(in)	wfn,
		real(wp), dimension(:), intent(inout)	energies )

Get only AXC part of the anisotropic electrostatics.

Parameters

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

get_gradient()

procedure tblite_coulomb_multipole::damped_multipole::get_gradient	(	class(damped_multipole), 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 )

Get derivatives of anisotropic electrostatics.

Parameters

[in]	self	Instance of the multipole 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_multipole::damped_multipole::get_potential	(	class(damped_multipole), 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 anisotropic electrostatic potential.

Parameters

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

update()

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

Update cache from container.

Parameters

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

variable_info()

procedure tblite_coulomb_multipole::damped_multipole::variable_info

(

class(damped_multipole), intent(in)

self

)

Return dependency on density.

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/multipole.f90