tblite_solvation_cpcm::cpcm_solvation Type Reference

Definition of polarizable continuum model. More...

Inheritance diagram for tblite_solvation_cpcm::cpcm_solvation:

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 electric field energy.
procedure	get_potential (self, mol, cache, wfn, pot)
	Get electric field potential.
procedure	get_gradient (self, mol, cache, wfn, gradient, sigma)
	Get electric field gradient.
type(cpcm_solvation) function	create_cpcm (mol, input)
	Type constructor for CPCM splvation.
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
type(domain_decomposition)	dd
	Actual domain decomposition calculator.
real(wp)	keps
	Dielectric function.
real(wp), dimension(:), allocatable	rvdw
	Van-der-Waal radii for all atoms.
Data Fields inherited from tblite_container_type::container_type
character(len=:), allocatable	label
	Label identifying this contribution.

Detailed Description

Definition of polarizable continuum model.

Provide constructor for CPCM solvation.

Member Function/Subroutine Documentation

create_cpcm()

type(cpcm_solvation) function tblite_solvation_cpcm::cpcm_solvation::create_cpcm	(	type(structure_type), intent(in)	mol,
		type(cpcm_input), intent(in)	input )

Type constructor for CPCM splvation.

Parameters

[in]	mol	Molecular structure data
[in]	input	Input for CPCM solvation

Returns

Instance of the solvation model

get_energy()

procedure tblite_solvation_cpcm::cpcm_solvation::get_energy	(	class(cpcm_solvation), 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 electric field energy.

Parameters

[in]	self	Instance of the solvation model
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container
[in]	wfn	Wavefunction data
[in,out]	energies	Solvation free energy

get_gradient()

procedure tblite_solvation_cpcm::cpcm_solvation::get_gradient	(	class(cpcm_solvation), 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 electric field gradient.

Parameters

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

get_potential()

procedure tblite_solvation_cpcm::cpcm_solvation::get_potential	(	class(cpcm_solvation), 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 electric field potential.

Parameters

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

update()

procedure tblite_solvation_cpcm::cpcm_solvation::update	(	class(cpcm_solvation), 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 solvation model
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container

variable_info()

procedure tblite_solvation_cpcm::cpcm_solvation::variable_info

(

class(cpcm_solvation), intent(in)

self

)

Return dependency on density.

Parameters

[in]

self

Instance of the solvation model

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/solvation/cpcm.f90