tblite_solvation_alpb::alpb_solvation Type Reference

Definition of ALPB/GBSA model. More...

Inheritance diagram for tblite_solvation_alpb::alpb_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 solvation energy.
procedure	get_potential (self, mol, cache, wfn, pot)
	Get solvation potential.
procedure	get_gradient (self, mol, cache, wfn, gradient, sigma)
	Get solvation gradient.
type(alpb_solvation) function	create_alpb (mol, input, method)
	Type constructor for ALPB solvation.
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)	keps
	Dielectric function.
real(wp)	alpbet
	Analytical linearized Poisson-Boltzmann constant.
type(born_integrator)	gbobc
	Integrator for Born radii.
integer	kernel
	Interaction kernel.
logical	usecm5 = .false.
	Use CM5 charges (GFN1-xTB compatibility)
Data Fields inherited from tblite_container_type::container_type
character(len=:), allocatable	label
	Label identifying this contribution.

Detailed Description

Definition of ALPB/GBSA model.

Provide constructor for ALPB solvation.

Member Function/Subroutine Documentation

create_alpb()

type(alpb_solvation) function tblite_solvation_alpb::alpb_solvation::create_alpb	(	type(structure_type), intent(in)	mol,
		type(alpb_input), intent(in)	input,
		character(len=*), intent(in), optional	method )

Type constructor for ALPB solvation.

Parameters

[in]	mol	Molecular structure data
[in]	input	Input for ALPB solvation
[in]	method	Method for parameter selection

Returns

Instance of the solvation model

get_energy()

procedure tblite_solvation_alpb::alpb_solvation::get_energy	(	class(alpb_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 solvation 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_alpb::alpb_solvation::get_gradient	(	class(alpb_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 solvation 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_alpb::alpb_solvation::get_potential	(	class(alpb_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 solvation 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_alpb::alpb_solvation::update	(	class(alpb_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_alpb::alpb_solvation::variable_info

(

class(alpb_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/alpb.f90