w90_sitesym Module

Routines to impose the site symmetry during minimisation of spread

Uses

- w90_constants
- w90_io
Help
Graph Key

Nodes of different colours represent the following:

Solid arrows point from a submodule to the (sub)module which it is descended from. Dashed arrows point from a module or program unit to modules which it uses.

Used by

Help
Graph Key

Nodes of different colours represent the following:

Solid arrows point from a submodule to the (sub)module which it is descended from. Dashed arrows point from a module or program unit to modules which it uses.

Variables

Type	Visibility	Attributes		Name		Initial
integer,	public,	save	::	nkptirr	=	9999
integer,	public,	save	::	nsymmetry	=	9999
integer,	public,	allocatable, save	::	kptsym(:,:)
integer,	public,	allocatable, save	::	ir2ik(:)
integer,	public,	allocatable, save	::	ik2ir(:)
complex(kind=dp),	public,	allocatable, save	::	d_matrix_band(:,:,:,:)
complex(kind=dp),	public,	allocatable, save	::	d_matrix_wann(:,:,:,:)

Subroutines

public subroutine sitesym_slim_d_matrix_band(lwindow_in)

Arguments

Type	Intent	Optional	Attributes		Name
logical,	intent(in),	optional		::	lwindow_in(num_bands,num_kpts)

public subroutine sitesym_replace_d_matrix_band()

Arguments

None

public subroutine sitesym_symmetrize_u_matrix(ndim, umat, lwindow_in)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ndim
complex(kind=dp),	intent(inout)			::	umat(ndim,num_wann,num_kpts)
logical,	intent(in),	optional		::	lwindow_in(num_bands,num_kpts)

public subroutine sitesym_symmetrize_gradient(imode, grad)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	imode
complex(kind=dp),	intent(inout)			::	grad(num_wann,num_wann,num_kpts)

public subroutine sitesym_symmetrize_rotation(urot)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(inout)			::	urot(num_wann,num_wann,num_kpts)

public subroutine sitesym_symmetrize_zmatrix(czmat, lwindow_in)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(inout)			::	czmat(num_bands,num_bands,num_kpts)
logical,	intent(in)			::	lwindow_in(num_bands,num_kpts)

private subroutine symmetrize_ukirr(ir, ndim, umat, n)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ir
integer,	intent(in)			::	ndim
complex(kind=dp),	intent(inout)			::	umat(ndim,num_wann)
integer,	intent(in),	optional		::	n

private subroutine orthogonalize_u(ndim, m, u, n)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ndim
integer,	intent(in)			::	m
complex(kind=dp),	intent(inout)			::	u(ndim,m)
integer,	intent(in)			::	n

public subroutine sitesym_dis_extract_symmetry(ik, n, zmat, lambda, umat)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ik
integer,	intent(in)			::	n
complex(kind=dp),	intent(in)			::	zmat(num_bands,num_bands)
complex(kind=dp),	intent(out)			::	lambda(num_wann,num_wann)
complex(kind=dp),	intent(inout)			::	umat(num_bands,num_wann)

public subroutine sitesym_read()

Arguments

None

public subroutine sitesym_dealloc()

Arguments

None