tblite_disp_d4 Module Reference

Generally applicable charge-dependent London-dispersion correction, DFT-D4. More...

Data Types
type	d4_dispersion
	Container for self-consistent D4 dispersion interactions. More...

Functions/Subroutines
subroutine, public	new_d4_dispersion (self, mol, s6, s8, a1, a2, s9, error)
	Create a new instance of a self-consistent D4 dispersion correction.
subroutine, public	new_d4s_dispersion (self, mol, s6, s8, a1, a2, s9, error)
	Create a new instance of a self-consistent D4S dispersion correction.

Variables
character(len= *), parameter	label_d4 = "self-consistent DFT-D4 dispersion"

Detailed Description

Generally applicable charge-dependent London-dispersion correction, DFT-D4.

Function/Subroutine Documentation

new_d4_dispersion()

subroutine, public tblite_disp_d4::new_d4_dispersion	(	type(d4_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 )

Create a new instance of a self-consistent D4 dispersion correction.

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

new_d4s_dispersion()

subroutine, public tblite_disp_d4::new_d4s_dispersion	(	type(d4_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 )

Create a new instance of a self-consistent D4S dispersion correction.

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