w90_sitesym Module

Routines to impose the site symmetry during minimisation of spread

Uses

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Subroutines

public subroutine sitesym_slim_d_matrix_band(num_bands, num_kpts, sitesym, lwindow_in)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	num_bands
integer,	intent(in)			::	num_kpts
type(sitesym_type),	intent(inout)			::	sitesym
logical,	intent(in),	optional		::	lwindow_in(num_bands,num_kpts)

public subroutine sitesym_replace_d_matrix_band(sitesym, num_wann, error, comm)

Arguments

Type	Intent	Optional	Attributes		Name
type(sitesym_type),	intent(inout)			::	sitesym
integer,	intent(in)			::	num_wann
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm

public subroutine sitesym_symmetrize_u_matrix(sitesym, umat, num_bands, ndim, num_kpts, num_wann, stdout, error, comm, lwindow_in)

Arguments

Type	Intent	Optional	Attributes		Name
type(sitesym_type),	intent(in)			::	sitesym
complex(kind=dp),	intent(inout)			::	umat(:,:,:)
integer,	intent(in)			::	num_bands
integer,	intent(in)			::	ndim
integer,	intent(in)			::	num_kpts
integer,	intent(in)			::	num_wann
integer,	intent(in)			::	stdout
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm
logical,	intent(in),	optional		::	lwindow_in(:,:)

public subroutine sitesym_symmetrize_gradient(sitesym, grad, imode, num_kpts, num_wann, error, comm)

Arguments

Type	Intent	Optional	Attributes		Name
type(sitesym_type),	intent(in)			::	sitesym
complex(kind=dp),	intent(inout)			::	grad(:,:,:)
integer,	intent(in)			::	imode
integer,	intent(in)			::	num_kpts
integer,	intent(in)			::	num_wann
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm

public subroutine sitesym_symmetrize_rotation(sitesym, urot, num_kpts, num_wann, error, comm)

Arguments

Type	Intent	Optional	Attributes		Name
type(sitesym_type),	intent(in)			::	sitesym
complex(kind=dp),	intent(inout)			::	urot(num_wann,num_wann,num_kpts)
integer,	intent(in)			::	num_kpts
integer,	intent(in)			::	num_wann
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm

public subroutine sitesym_symmetrize_zmatrix(sitesym, czmat, num_bands, num_kpts, lwindow_in)

Arguments

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

private subroutine symmetrize_ukirr(num_wann, num_bands, ir, ndim, umat, sitesym, stdout, error, comm, n)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	num_wann
integer,	intent(in)			::	num_bands
integer,	intent(in)			::	ir
integer,	intent(in)			::	ndim
complex(kind=dp),	intent(inout)			::	umat(ndim,num_wann)
type(sitesym_type),	intent(in)			::	sitesym
integer,	intent(in)			::	stdout
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm
integer,	intent(in),	optional		::	n

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

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
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm

public subroutine sitesym_dis_extract_symmetry(sitesym, lambda, umat, zmat, ik, n, num_bands, num_wann, stdout, error, comm)

Arguments

Type	Intent	Optional	Attributes		Name
type(sitesym_type),	intent(in)			::	sitesym
complex(kind=dp),	intent(out)			::	lambda(:,:)
complex(kind=dp),	intent(inout)			::	umat(:,:)
complex(kind=dp),	intent(in)			::	zmat(:,:)
integer,	intent(in)			::	ik
integer,	intent(in)			::	n
integer,	intent(in)			::	num_bands
integer,	intent(in)			::	num_wann
integer,	intent(in)			::	stdout
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm

public subroutine sitesym_read(sitesym, num_bands, num_kpts, num_wann, seedname, error, comm)

Arguments

Type	Intent	Optional	Attributes		Name
type(sitesym_type),	intent(inout)			::	sitesym
integer,	intent(in)			::	num_bands
integer,	intent(in)			::	num_kpts
integer,	intent(in)			::	num_wann
character(len=*),	intent(in)			::	seedname
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm

public subroutine sitesym_dealloc(sitesym, error, comm)

Arguments

Type	Intent	Optional	Attributes		Name
type(sitesym_type),	intent(inout)			::	sitesym
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm