lo_magdisorder Derived Type

Source File

type, public :: lo_magdisorder

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	ferromagnetic	=	.false.	ferromagnetic?
logical,	public		::	coll	=	.false.	collinear or noncollinear
integer,	public		::	nbin	=	-lo_hugeint	How many bins of different levels of disorder do we want?
integer,	public		::	nconf	=	-lo_hugeint	How many configurations per bin
integer,	public		::	nshell	=	-lo_hugeint	number of magnetic coordination shells
type(lo_magdisorder_shell),	public,	dimension(:), allocatable	::	sh			info about the coordination shells
integer,	public,	dimension(:,:,:), allocatable	::	collhistory			history of configurations
real(kind=flyt),	public,	dimension(:,:,:,:), allocatable	::	noncollhistory
integer,	public,	dimension(:), allocatable	::	initial_collinear_configuration			initial configuration
real(kind=flyt),	public,	dimension(:,:), allocatable	::	initial_noncollinear_configuration
integer,	public,	dimension(:), allocatable	::	sites			which sites are switchable?

Type-Bound Procedures

procedure, public :: generate

create the structure

private subroutine generate(mag, sl, uc, ss)

set up all the coordination shells and stuff

Arguments

Type	Intent	Optional	Attributes		Name
class(lo_magdisorder),	intent(out)			::	mag	to keep track of all the coordination shells
type(lo_symlist),	intent(in)			::	sl	a symmetry table, useful for a bunch of stuff
type(lo_crystalstructure),	intent(in)			::	uc	unit cell
type(lo_crystalstructure),	intent(in)			::	ss	supercell

procedure, public :: correlation_function

get the correlation function

private subroutine correlation_function(mag, collconf, noncollconf, cf)

calculate the correlation function

Arguments

Type	Intent	Optional	Attributes		Name
class(lo_magdisorder),	intent(in)			::	mag	list of shells and stuff
integer,	intent(in),	optional	dimension(:)	::	collconf	current collinear magnetic configuration
real(kind=flyt),	intent(in),	optional	dimension(:,:)	::	noncollconf	current noncollinear magnetic configuration
real(kind=flyt),	intent(out),		dimension(:)	::	cf	the correlation function per shell

procedure, public :: optimize

generate magnetic sqs

private subroutine optimize(mag, ss, nconf, nbin)

generate optimized configuration

Arguments

Type	Intent	Optional	Attributes		Name
class(lo_magdisorder),	intent(inout)			::	mag	shells and stuff
type(lo_crystalstructure),	intent(in)			::	ss	crystal structure
integer,	intent(in)			::	nconf	how many configurations do I want in each bin?
integer,	intent(in)			::	nbin	how many bins?

procedure, public :: dump_configurations

dump to file

private subroutine dump_configurations(mag, map, uc, ss, nsubconf)

write(,) 'iter:',iter,'ss',tochar(flipatoms)

Arguments

Type	Intent	Optional	Attributes		Name
class(lo_magdisorder),	intent(in)			::	mag	shells and stuff
type(lo_forcemap),	intent(in)			::	map
type(lo_crystalstructure),	intent(in)			::	uc
type(lo_crystalstructure),	intent(in)			::	ss
integer,	intent(in)			::	nsubconf