hirshfeld_oct_m Module Reference

Data Types
type	hirshfeld_t

Functions/Subroutines
subroutine, public	hirshfeld_init (this, mesh, namespace, space, latt, atom, natoms, pos, nspin)
subroutine, public	hirshfeld_end (this)
subroutine, public	hirshfeld_charge (this, space, iatom, density, charge)
subroutine, public	hirshfeld_volume_ratio (this, iatom, density, volume_ratio)
subroutine, public	hirshfeld_density_derivative (this, iatom, ddensity)
subroutine, public	hirshfeld_position_derivative (this, space, iatom, jatom, density, dposition)

Variables
real(real64), parameter, public	tol_hirshfeld = 1e-9_real64

Function/Subroutine Documentation

hirshfeld_init()

subroutine, public hirshfeld_oct_m::hirshfeld_init	(	type(hirshfeld_t), intent(out)	this,
		class(mesh_t), intent(in), target	mesh,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in), target	latt,
		type(atom_t), dimension(:), intent(in), target	atom,
		integer, intent(in)	natoms,
		real(real64), dimension(1:space%dim,1:natoms), intent(in), target	pos,
		integer, intent(in)	nspin
	)

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 167 of file hirshfeld.F90.

hirshfeld_end()

subroutine, public hirshfeld_oct_m::hirshfeld_end

(

type(hirshfeld_t), intent(inout)

this

)

Definition at line 259 of file hirshfeld.F90.

hirshfeld_charge()

subroutine, public hirshfeld_oct_m::hirshfeld_charge	(	type(hirshfeld_t), intent(in)	this,
		class(space_t), intent(in)	space,
		integer, intent(in)	iatom,
		real(real64), dimension(:, :), intent(in)	density,
		real(real64), intent(out)	charge
	)

Parameters

[in]

space

System dimensions and boundary conditions

Definition at line 278 of file hirshfeld.F90.

hirshfeld_volume_ratio()

subroutine, public hirshfeld_oct_m::hirshfeld_volume_ratio	(	type(hirshfeld_t), intent(in)	this,
		integer, intent(in)	iatom,
		real(real64), dimension(:, :), intent(in)	density,
		real(real64), intent(out)	volume_ratio
	)

Definition at line 323 of file hirshfeld.F90.

hirshfeld_density_derivative()

subroutine, public hirshfeld_oct_m::hirshfeld_density_derivative	(	type(hirshfeld_t), intent(in)	this,
		integer, intent(in)	iatom,
		real(real64), dimension(:), intent(out)	ddensity
	)

Definition at line 361 of file hirshfeld.F90.

hirshfeld_position_derivative()

subroutine, public hirshfeld_oct_m::hirshfeld_position_derivative	(	type(hirshfeld_t), intent(in)	this,
		class(space_t), intent(in)	space,
		integer, intent(in)	iatom,
		integer, intent(in)	jatom,
		real(real64), dimension(:, :), intent(in)	density,
		real(real64), dimension(:), intent(out), contiguous	dposition
	)

Parameters

[in]

space

System dimensions and boundary conditions

Definition at line 393 of file hirshfeld.F90.

Variable Documentation

tol_hirshfeld

real(real64), parameter, public hirshfeld_oct_m::tol_hirshfeld = 1e-9_real64

Definition at line 163 of file hirshfeld.F90.