A module that takes care of xc contribution from vdW interactions. More...

Detailed Description

A module that takes care of xc contribution from vdW interactions.

Functions/Subroutines
subroutine	xc_vdw_init (this, namespace, space, gr, xc, ions, x_id, c_id)
	Initialize a xc_vdw_t instance. More...

integer function	xc_vdw_octopus_input_to_version (this)
	Map Octopus''s VDWCORRECTION input option to the DFTD3 library''s input option "version". More...

subroutine	xc_vdw_end (this)

subroutine	xc_vdw_calc (this, namespace, space, latt, atom, natoms, pos, gr, st, energy, vxc)

Variables
integer(int64), dimension(5), parameter, public	d3_lib_options = [ (2_int64), (3_int64), (4_int64), (5_int64), (6_int64) ]
	VDWCORRECTION options that correspond to the DFT-D3 library. More...

Function/Subroutine Documentation

subroutine xc_vdw_oct_m::xc_vdw_init	(	class(xc_vdw_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(xc_t), intent(inout)	xc,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	x_id,
		integer, intent(in)	c_id
	)

private

Initialize a xc_vdw_t instance.

Definition at line 182 of file xc_vdw.F90.

integer function xc_vdw_oct_m::xc_vdw_octopus_input_to_version ( class(xc_vdw_t), intent(in) this )

private

Map Octopus''s VDWCORRECTION input option to the DFTD3 library''s input option "version".

Definition at line 341 of file xc_vdw.F90.

subroutine xc_vdw_oct_m::xc_vdw_end ( class(xc_vdw_t), intent(inout) this )

private

Definition at line 369 of file xc_vdw.F90.

subroutine xc_vdw_oct_m::xc_vdw_calc	(	class(xc_vdw_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		type(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		type(atom_t), dimension(:), intent(in)	atom,
		integer, intent(in)	natoms,
		real(real64), dimension(1:space%dim,1:natoms), intent(in)	pos,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(inout)	st,
		real(real64), intent(out)	energy,
		real(real64), dimension(:,:), intent(inout), contiguous	vxc
	)

private

Parameters

[in]	latt	Crystal lattice
[in]	atom	Atoms
[in]	natoms	Number of atoms == size(atoms)
[in]	pos	Atomic positions
[out]	energy	On exit, the vdW energy
[in,out]	vxc	On exit, the vdW potential has been added

Definition at line 383 of file xc_vdw.F90.

integer(int64), dimension(5), parameter, public xc_vdw_oct_m::d3_lib_options = [ (2_int64), (3_int64), (4_int64), (5_int64), (6_int64) ]

VDWCORRECTION options that correspond to the DFT-D3 library.

Definition at line 171 of file xc_vdw.F90.