vdw_ts_oct_m Module Reference

Tkatchenko-Scheffler pairwise method for van der Waals (vdW, dispersion) interactions. More...

Detailed Description

Tkatchenko-Scheffler pairwise method for van der Waals (vdW, dispersion) interactions.

This is based on a scaling approach that yields in situ atomic polarizabilities, dispersion coefficients, and vdW radii that reflect the local electronic environment. This code is based on the Quantum Espresso implementation of TS.

Data Types
type	vdw_ts_t

Functions/Subroutines
subroutine, public	vdw_ts_init (this, namespace, ions)
subroutine, public	vdw_ts_end (this)
subroutine, public	vdw_ts_calculate (this, namespace, space, latt, atom, natoms, pos, mesh, nspin, density, energy, potential, force)
	Calculate the potential for the Tatchenko-Scheffler vdW correction as described in Phys. Rev. Lett. 102 073005 (2009). More...
subroutine, public	vdw_ts_force_calculate (this, force_vdw, ions, mesh, nspin, density)
subroutine, public	vdw_ts_write_c6ab (this, ions, dir, fname, namespace)
subroutine	get_vdw_param (namespace, atom, c6, alpha, r0)

Function/Subroutine Documentation

vdw_ts_init()

subroutine, public vdw_ts_oct_m::vdw_ts_init	(	type(vdw_ts_t), intent(out)	this,
		type(namespace_t), intent(in)	namespace,
		type(ions_t), intent(in)	ions
	)

Definition at line 172 of file vdw_ts.F90.

vdw_ts_end()

subroutine, public vdw_ts_oct_m::vdw_ts_end

(

type(vdw_ts_t), intent(inout)

this

)

Definition at line 248 of file vdw_ts.F90.

vdw_ts_calculate()

subroutine, public vdw_ts_oct_m::vdw_ts_calculate	(	type(vdw_ts_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(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,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nspin,
		real(real64), dimension(:, :), intent(in)	density,
		real(real64), intent(out)	energy,
		real(real64), dimension(:), intent(out), contiguous	potential,
		real(real64), dimension(:, :), intent(out)	force
	)

Calculate the potential for the Tatchenko-Scheffler vdW correction as described in Phys. Rev. Lett. 102 073005 (2009).

Parameters

[in]	space	System dimensions and boundary conditions
[in]	latt	Crystal lattice
[in]	atom	Atoms
[in]	natoms	Number of atoms == size(atoms)
[in]	pos	Atomic positions

Definition at line 266 of file vdw_ts.F90.

vdw_ts_force_calculate()

subroutine, public vdw_ts_oct_m::vdw_ts_force_calculate	(	type(vdw_ts_t), intent(in)	this,
		real(real64), dimension(1:ions%space%dim, 1:ions%natoms), intent(inout)	force_vdw,
		type(ions_t), intent(in)	ions,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nspin,
		real(real64), dimension(:, :), intent(in)	density
	)

Definition at line 426 of file vdw_ts.F90.

vdw_ts_write_c6ab()

subroutine, public vdw_ts_oct_m::vdw_ts_write_c6ab	(	type(vdw_ts_t), intent(inout)	this,
		type(ions_t), intent(in)	ions,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace
	)

Definition at line 547 of file vdw_ts.F90.

get_vdw_param()

subroutine vdw_ts_oct_m::get_vdw_param ( type(namespace_t), intent(in)  namespace, character(len=*), intent(in)  atom, real(real64), intent(out)  c6, real(real64), intent(out)  alpha, real(real64), intent(out)  r0  )

private

Definition at line 579 of file vdw_ts.F90.