tblite_solvation_cds Module Reference

Cavity, dispersion and surface contribution to the solvation free energy. More...

Data Types
type	cds_input
	Input for CDS model. More...
type	cds_solvation
	Definition of the CDS model. More...

Functions/Subroutines
subroutine, public	new_cds (self, mol, input, method)
	Create new CDS solvation model.

Variables
character(len= *), parameter	label = "cds contribution to solvation"
	Identifier for container.

Detailed Description

Cavity, dispersion and surface contribution to the solvation free energy.

Function/Subroutine Documentation

new_cds()

subroutine, public tblite_solvation_cds::new_cds	(	type(cds_solvation), intent(out)	self,
		type(structure_type), intent(in)	mol,
		type(cds_input), intent(in)	input,
		character(len=*), intent(in), optional	method )

Create new CDS solvation model.

Parameters

[out]	self	Instance of the solvation model
[in]	mol	Molecular structure data
[in]	input	Input for CDS solvation
[in]	method	Method for parameter selection