tblite_disp_d3 Module Reference

Semiclassical DFT-D3 dispersion correction. More...

Data Types
type	d3_dispersion
	Container for DFT-D3 type dispersion correction. More...

Functions/Subroutines
subroutine, public	new_d3_dispersion (self, mol, s6, s8, a1, a2, s9, error, disp2_width, disp3_width)

Variables
character(len= *), parameter	label = "DFT-D3(BJ) dispersion correction"

Detailed Description

Semiclassical DFT-D3 dispersion correction.

Function/Subroutine Documentation

new_d3_dispersion()

subroutine, public tblite_disp_d3::new_d3_dispersion	(	type(d3_dispersion), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), intent(in)	s6,
		real(wp), intent(in)	s8,
		real(wp), intent(in)	a1,
		real(wp), intent(in)	a2,
		real(wp), intent(in)	s9,
		type(error_type), intent(out), allocatable	error,
		real(wp), intent(in), optional	disp2_width,
		real(wp), intent(in), optional	disp3_width )

Parameters

[out]	self	Instance of the dispersion correction
[in]	mol	Molecular structure data
[in]	s6	Damping parameters
[in]	s8	Damping parameters
[in]	a1	Damping parameters
[in]	a2	Damping parameters
[in]	s9	Damping parameters
[out]	error	Error handling
[in]	disp2_width	Width of smooth two-body interaction cutoff
[in]	disp3_width	Width of smooth three-body interaction cutoff