magnetic_constrain_oct_m Module Reference

This modules implements the routines for doing constrain DFT for noncollinear magnetism. More...

Detailed Description

This modules implements the routines for doing constrain DFT for noncollinear magnetism.

This closely follows the VASP implementation, as described in Ma and Dudarev, PRB 91, 054420 (2015).

Data Types
type	magnetic_constrain_t
	Datatype containing the magnetic constrain information. More...

Functions/Subroutines
subroutine, public	magnetic_constrain_init (this, namespace, mesh, std, natoms, min_dist)
	Initilializes the magnetic_constrain_t object. More...
subroutine, public	magnetic_constrain_end (this)
	Releases memory of the magnetic constrain. More...
subroutine, public	magnetic_constrain_update (this, mesh, std, space, latt, pos, rho)
	Recomputes the magnetic contraining potential. More...

Variables
integer, parameter, public	constrain_none = 0
integer, parameter, public	constrain_dir = 1
integer, parameter, public	constrain_full = 2
real(real64), parameter	tol_mag_norm = 1.0e-6_real64

Function/Subroutine Documentation

magnetic_constrain_init()

subroutine, public magnetic_constrain_oct_m::magnetic_constrain_init	(	type(magnetic_constrain_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		integer, intent(in)	natoms,
		real(real64), intent(in)	min_dist
	)

Initilializes the magnetic_constrain_t object.

Definition at line 169 of file magnetic_constrain.F90.

magnetic_constrain_end()

subroutine, public magnetic_constrain_oct_m::magnetic_constrain_end

(

type(magnetic_constrain_t), intent(inout)

this

)

Releases memory of the magnetic constrain.

Definition at line 274 of file magnetic_constrain.F90.

magnetic_constrain_update()

subroutine, public magnetic_constrain_oct_m::magnetic_constrain_update	(	type(magnetic_constrain_t), intent(inout)	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:,:), intent(in)	pos,
		real(real64), dimension(:,:), intent(in)	rho
	)

Recomputes the magnetic contraining potential.

Definition at line 287 of file magnetic_constrain.F90.

Variable Documentation

constrain_none

integer, parameter, public magnetic_constrain_oct_m::constrain_none = 0

Definition at line 144 of file magnetic_constrain.F90.

constrain_dir

integer, parameter, public magnetic_constrain_oct_m::constrain_dir = 1

Definition at line 144 of file magnetic_constrain.F90.

constrain_full

integer, parameter, public magnetic_constrain_oct_m::constrain_full = 2

Definition at line 144 of file magnetic_constrain.F90.

tol_mag_norm

real(real64), parameter magnetic_constrain_oct_m::tol_mag_norm = 1.0e-6_real64

private

Definition at line 163 of file magnetic_constrain.F90.