tblite_solvation_surface Module Reference

Surface integrator for solvent accessible surface area. More...

Data Types
type	surface_integrator

Functions/Subroutines
subroutine, public	new_surface_integrator (self, num, rad, probe, nang, offset, smoothing)
	Initialize data straucture.

Variables
real(wp), parameter	tolsesp = 1.e-6_wp
	real space cut-offs

Detailed Description

Surface integrator for solvent accessible surface area.

Function/Subroutine Documentation

new_surface_integrator()

subroutine, public tblite_solvation_surface::new_surface_integrator	(	type(surface_integrator), intent(out)	self,
		integer, dimension(:), intent(in)	num,
		real(wp), dimension(:), intent(in)	rad,
		real(wp), intent(in)	probe,
		integer, intent(in)	nang,
		real(wp), intent(in), optional	offset,
		real(wp), intent(in), optional	smoothing )

Initialize data straucture.

Parameters

[out]	self	Instance of the surface integrator
[in]	num	Atomic numbers
[in]	rad	Van-der-Waals Radii
[in]	probe	Probe radius of the solvent
[in]	nang	Number of angular grid points for integration
[in]	offset	Offset for surface integration cutoff
[in]	smoothing	Smooting function parameter