tblite_solvation_cds::cds_solvation Type Reference

Definition of the CDS model. More...

Inheritance diagram for tblite_solvation_cds::cds_solvation:

Public Member Functions
procedure	update (self, mol, cache)
	Update cache from container.
procedure	variable_info (self)
	Return dependency on density.
procedure	get_engrad (self, mol, cache, energies, gradient, sigma)
	Get solvation energy and gradient.
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(cds_solvation) function	create_cds (mol, input, method)
	Type constructor for CDS 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
type(surface_integrator)	sasa
	Integrator for solvent accessible surface area.
real(wp), dimension(:), allocatable	tension
	Surface tension for each species.
real(wp), dimension(:), allocatable	hbond
	Hydrogen bonding correction.
logical	usecm5 = .false.
	Use CM5 charges (for GFN1-xTB compatibility)
Data Fields inherited from tblite_container_type::container_type
character(len=:), allocatable	label
	Label identifying this contribution.

Detailed Description

Definition of the CDS model.

Provide constructor for CDS solvation.

Member Function/Subroutine Documentation

create_cds()

type(cds_solvation) function tblite_solvation_cds::cds_solvation::create_cds	(	type(structure_type), intent(in)	mol,
		type(cds_input), intent(in)	input,
		character(len=*), intent(in), optional	method )

Type constructor for CDS solvation.

Parameters

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

Returns

Instance of the solvation model

get_energy()

procedure tblite_solvation_cds::cds_solvation::get_energy	(	class(cds_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_engrad()

procedure tblite_solvation_cds::cds_solvation::get_engrad	(	class(cds_solvation), 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 )

Get solvation energy and gradient.

Parameters

[in]	self	Instance of the solvation model
[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_solvation_cds::cds_solvation::get_gradient	(	class(cds_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_cds::cds_solvation::get_potential	(	class(cds_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_cds::cds_solvation::update	(	class(cds_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_cds::cds_solvation::variable_info

(

class(cds_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/cds.f90