vdw_ts_oct_m Module Reference

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 169 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 245 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)	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 263 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 423 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 544 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 576 of file vdw_ts.F90.