Public Member Functions
procedure	get_surface (self, mol, surface, dsdr)

Data Fields
integer	nang
	Number of angular grid points.

real(wp), dimension(:, :), allocatable	ang_grid
	Angular grid coordinates.

real(wp), dimension(:), allocatable	ang_weight
	Angular grid weights.

real(wp)	srcut
	Cut-off radius for the nearest neighbour list.

real(wp), dimension(:), allocatable	vdwsa
	Atom specific surface data.

real(wp), dimension(:), allocatable	wrp

real(wp), dimension(:, :), allocatable	trj2

real(wp)	ah0

real(wp)	ah1

real(wp)	ah3

Member Function/Subroutine Documentation

◆ get_surface()

procedure tblite_solvation_surface::surface_integrator::get_surface	(	class(surface_integrator), intent(in)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:), intent(out)	surface,
		real(wp), dimension(:, :, :), intent(out), optional	dsdr )

Parameters

[in]	self	Instance of the surface integrator
[in]	mol	Molecular structure data
[out]	surface	Surface area for each sphere
[out]	dsdr	Derivative of surface area w.r.t. to coordinate displacements

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