Input for CDS model. More...

Public Member Functions
type(cds_input) function	create_cds_input (solvent, alpb, probe, nang, rad, tension, hbond)
	Consturctor for CDS input to properly assign allocatable strings.

Data Fields
real(wp)	probe = 1.00000_wp * aatoau
	Probe radius of the solvent.

integer	nang = 230
	Number of angular grid points for integration.

real(wp), dimension(:), allocatable	rad
	Van-der-Waals radii for each species.

real(wp), dimension(:), allocatable	tension
	Surface tension for each species.

real(wp), dimension(:), allocatable	hbond
	Hydrogen bonding strength for each species.

logical	alpb = .true.
	Linearized Poisson-Boltzmann model for parameter selection.

character(len=:), allocatable	solvent
	Solvent for parameter selection.

Detailed Description

Input for CDS model.

Provide constructor for CDS input.

Member Function/Subroutine Documentation

type(cds_input) function tblite_solvation_cds::cds_input::create_cds_input	(	character(len=*), intent(in), optional	solvent,
		logical, intent(in), optional	alpb,
		real(wp), intent(in), optional	probe,
		integer, intent(in), optional	nang,
		real(wp), dimension(:), intent(in), optional, allocatable	rad,
		real(wp), dimension(:), intent(in), optional, allocatable	tension,
		real(wp), dimension(:), intent(in), optional, allocatable	hbond )

Consturctor for CDS input to properly assign allocatable strings.

Parameters

[in]	solvent	Solvent for parameter selection
[in]	alpb	Use analytical linearized Poisson-Boltzmann model
[in]	probe	Probe radius of the solvent
[in]	nang	Number of angular grid points for integration
[in]	rad	Van-der-Waals radii for each species
[in]	tension	Surface tension for each species
[in]	hbond	Hydrogen bonding strength for each species

The documentation for this type was generated from the following file: