w90_wannierise_mod – Wannier90

Main routines for the minimisation of the spread

Uses

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Used by

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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.

Derived Types

type, private :: localisation_vars_type

Contributions to the spread

Components

Type	Visibility		Name
real(kind=dp),	public	::	om_i	Gauge Invarient
real(kind=dp),	public	::	om_d	Diagonal
real(kind=dp),	public	::	om_od	Off-diagonal
real(kind=dp),	public	::	om_tot	Total
real(kind=dp),	public	::	om_iod	Combined I-OD term for selective localization
real(kind=dp),	public	::	om_nu	Lagrange multiplier term due to constrained centres

Subroutines

public subroutine wann_main(ham_logical, kmesh_info, kpt_latt, wann_control, omega, sitesym, print_output, wannier_data, ws_region, w90_calculation, ham_k, ham_r, m_matrix_loc, u_matrix, real_lattice, wannier_centres_translated, irvec, mp_grid, ndegen, nrpts, num_kpts, num_proj, num_wann, optimisation, rpt_origin, bands_plot_mode, transport_mode, lsitesymmetry, stdout, timer, dist_k, error, comm)

Calculate the Unitary Rotations to give Maximally Localised Wannier Functions

Arguments

Type	Intent	Attributes		Name
type(ham_logical_type),	intent(inout)		::	ham_logical
type(kmesh_info_type),	intent(in)		::	kmesh_info
real(kind=dp),	intent(in)		::	kpt_latt(:,:)
type(wann_control_type),	intent(inout)		::	wann_control
type(wann_omega_type),	intent(inout)		::	omega
type(sitesym_type),	intent(in)		::	sitesym
type(print_output_type),	intent(in)		::	print_output
type(wannier_data_type),	intent(inout)		::	wannier_data
type(ws_region_type),	intent(in)		::	ws_region
type(w90_calculation_type),	intent(in)		::	w90_calculation
complex(kind=dp),	intent(inout),	allocatable	::	ham_k(:,:,:)
complex(kind=dp),	intent(inout),	allocatable	::	ham_r(:,:,:)
complex(kind=dp),	intent(inout)		::	m_matrix_loc(:,:,:,:)
complex(kind=dp),	intent(inout)		::	u_matrix(:,:,:)
real(kind=dp),	intent(in)		::	real_lattice(3,3)
real(kind=dp),	intent(inout),	allocatable	::	wannier_centres_translated(:,:)
integer,	intent(inout),	allocatable	::	irvec(:,:)
integer,	intent(in)		::	mp_grid(3)
integer,	intent(inout),	allocatable	::	ndegen(:)
integer,	intent(inout)		::	nrpts
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_proj
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	optimisation
integer,	intent(inout)		::	rpt_origin
character(len=*),	intent(in)		::	bands_plot_mode
character(len=*),	intent(in)		::	transport_mode
logical,	intent(in)		::	lsitesymmetry
integer,	intent(in)		::	stdout
type(timer_list_type),	intent(inout)		::	timer
integer,	intent(in)		::	dist_k(:)
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine wann_phases(csheet, sheet, rguide, irguide, num_wann, kmesh_info, num_kpts, use_ss_functional, m_matrix_loc, timing_level, iprint, timer, nkrank, global_k, error, comm, m_w)

Uses guiding centres to pick phases which give a consistent choice of branch cut for the spread definition

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(out)			::	csheet(:,:,:)	Choice of phase
real(kind=dp),	intent(out)			::	sheet(:,:,:)	Choice of branch cut
real(kind=dp),	intent(inout)			::	rguide(:,:)	Guiding centres
integer,	intent(in)			::	irguide	Zero if first call to this routine
integer,	intent(in)			::	num_wann
type(kmesh_info_type),	intent(in)			::	kmesh_info
integer,	intent(in)			::	num_kpts
logical,	intent(in)			::	use_ss_functional
complex(kind=dp),	intent(in)			::	m_matrix_loc(:,:,:,:)
integer,	intent(in)			::	timing_level
integer,	intent(in)			::	iprint
type(timer_list_type),	intent(inout)			::	timer
integer,	intent(in)			::	nkrank
integer,	intent(in)			::	global_k(:)
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm
real(kind=dp),	intent(in),	optional		::	m_w(:,:,:)

private subroutine wann_omega(csheet, sheet, rave, r2ave, rave2, wann_spread, num_wann, kmesh_info, num_kpts, print_output, use_ss_functional, wann_slwf, omega_invariant, ln_tmp_loc, m_matrix_loc, lambda_loc, first_pass, timer, nkrank, global_k, error, comm)

Calculate the Wannier Function spread

Arguments

Type	Intent	Attributes		Name
complex(kind=dp),	intent(in)		::	csheet(:,:,:)
real(kind=dp),	intent(in)		::	sheet(:,:,:)
real(kind=dp),	intent(out)		::	rave(:,:)
real(kind=dp),	intent(out)		::	r2ave(:)
real(kind=dp),	intent(out)		::	rave2(:)
type(localisation_vars_type),	intent(out)		::	wann_spread
integer,	intent(in)		::	num_wann
type(kmesh_info_type),	intent(in)		::	kmesh_info
integer,	intent(in)		::	num_kpts
type(print_output_type),	intent(in)		::	print_output
logical,	intent(in)		::	use_ss_functional
type(wann_slwf_type),	intent(in)		::	wann_slwf
real(kind=dp),	intent(in)		::	omega_invariant
real(kind=dp),	intent(inout)		::	ln_tmp_loc(:,:,:)
complex(kind=dp),	intent(in)		::	m_matrix_loc(:,:,:,:)
real(kind=dp),	intent(in)		::	lambda_loc
logical,	intent(inout)		::	first_pass
type(timer_list_type),	intent(inout)		::	timer
integer,	intent(in)		::	nkrank
integer,	intent(in)		::	global_k(:)
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine wann_domega(csheet, sheet, rave, num_wann, kmesh_info, num_kpts, wann_slwf, use_ss_functional, lsitesymmetry, ln_tmp_loc, m_matrix_loc, rnkb_loc, cdodq_loc, lambda_loc, timing_level, sitesym, timer, nkrank, global_k, error, comm, iprint, cdodq)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(in)			::	csheet(:,:,:)
real(kind=dp),	intent(in)			::	sheet(:,:,:)
real(kind=dp),	intent(out)			::	rave(:,:)
integer,	intent(in)			::	num_wann
type(kmesh_info_type),	intent(in)			::	kmesh_info
integer,	intent(in)			::	num_kpts
type(wann_slwf_type),	intent(inout)			::	wann_slwf
logical,	intent(in)			::	use_ss_functional
logical,	intent(in)			::	lsitesymmetry
real(kind=dp),	intent(inout)			::	ln_tmp_loc(:,:,:)
complex(kind=dp),	intent(in)			::	m_matrix_loc(:,:,:,:)
real(kind=dp),	intent(inout)			::	rnkb_loc(:,:,:)
complex(kind=dp),	intent(out)			::	cdodq_loc(:,:,:)
real(kind=dp),	intent(in)			::	lambda_loc
integer,	intent(in)			::	timing_level
type(sitesym_type),	intent(in)			::	sitesym
type(timer_list_type),	intent(inout)			::	timer
integer,	intent(in)			::	nkrank
integer,	intent(in)			::	global_k(:)
type(w90_error_type),	intent(out),		allocatable	::	error
type(w90_comm_type),	intent(in)			::	comm
integer,	intent(in)			::	iprint
complex(kind=dp),	intent(out),	optional		::	cdodq(:,:,:)

private subroutine wann_spread_copy(orig, copy)

Arguments

Type	Intent	Optional	Attributes		Name
type(localisation_vars_type),	intent(in)			::	orig
type(localisation_vars_type),	intent(out)			::	copy

private subroutine wann_check_unitarity(num_kpts, num_wann, u_matrix, timing_level, iprint, stdout, timer, error, comm)

Arguments

Type	Intent	Attributes		Name
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
complex(kind=dp),	intent(in)		::	u_matrix(:,:,:)
integer,	intent(in)		::	timing_level
integer,	intent(in)		::	iprint
integer,	intent(in)		::	stdout
type(timer_list_type),	intent(inout)		::	timer
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine wann_main_gamma(kmesh_info, wann_control, omega, print_output, wannier_data, m_matrix, u_matrix, real_lattice, num_kpts, num_wann, stdout, timer, error, comm)

Arguments

Type	Intent	Attributes		Name
type(kmesh_info_type),	intent(in)		::	kmesh_info
type(wann_control_type),	intent(inout)		::	wann_control
type(wann_omega_type),	intent(inout)		::	omega
type(print_output_type),	intent(in)		::	print_output
type(wannier_data_type),	intent(inout)		::	wannier_data
complex(kind=dp),	intent(inout)		::	m_matrix(:,:,:,:)
complex(kind=dp),	intent(inout)		::	u_matrix(:,:,:)
real(kind=dp),	intent(in)		::	real_lattice(3,3)
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	stdout
type(timer_list_type),	intent(inout)		::	timer
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine wann_omega_gamma(m_w, csheet, sheet, rave, r2ave, rave2, wann_spread, num_wann, nntot, wbtot, wb, bk, omega_invariant, ln_tmp, first_pass, timing_level, timer, error, comm)

Arguments

Type	Intent	Attributes		Name
real(kind=dp),	intent(in)		::	m_w(:,:,:)
complex(kind=dp),	intent(in)		::	csheet(:,:,:)
real(kind=dp),	intent(in)		::	sheet(:,:,:)
real(kind=dp),	intent(out)		::	rave(:,:)
real(kind=dp),	intent(out)		::	r2ave(:)
real(kind=dp),	intent(out)		::	rave2(:)
type(localisation_vars_type),	intent(out)		::	wann_spread
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	nntot
real(kind=dp),	intent(in)		::	wbtot
real(kind=dp),	intent(in)		::	wb(:)
real(kind=dp),	intent(in)		::	bk(:,:,:)
real(kind=dp),	intent(in)		::	omega_invariant
real(kind=dp),	intent(out)		::	ln_tmp(:,:,:)
logical,	intent(inout)		::	first_pass
integer,	intent(in)		::	timing_level
type(timer_list_type),	intent(inout)		::	timer
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine internal_test_convergence(old_spread, wann_spread, history, save_spread, iter, conv_count, noise_count, lconverged, lrandom, lfirst, wann_control, error, comm)

Determine whether minimisation of non-gauge invariant spread is converged

Arguments

Type	Intent	Attributes		Name
type(localisation_vars_type),	intent(in)		::	old_spread
type(localisation_vars_type),	intent(in)		::	wann_spread
real(kind=dp),	intent(inout)		::	history(:)
real(kind=dp),	intent(inout)		::	save_spread
integer,	intent(in)		::	iter
integer,	intent(inout)		::	conv_count
integer,	intent(inout)		::	noise_count
logical,	intent(inout)		::	lconverged
logical,	intent(inout)		::	lrandom
logical,	intent(inout)		::	lfirst
type(wann_control_type),	intent(in)		::	wann_control
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

w90_wannierise_mod Module

Contents

Derived Types

Subroutines

Uses

Used by

Derived Types

type, private :: localisation_vars_type

Components

Subroutines

Arguments

private subroutine wann_phases(csheet, sheet, rguide, irguide, num_wann, kmesh_info, num_kpts, use_ss_functional, m_matrix_loc, timing_level, iprint, timer, nkrank, global_k, error, comm, m_w)

Arguments

private subroutine wann_omega(csheet, sheet, rave, r2ave, rave2, wann_spread, num_wann, kmesh_info, num_kpts, print_output, use_ss_functional, wann_slwf, omega_invariant, ln_tmp_loc, m_matrix_loc, lambda_loc, first_pass, timer, nkrank, global_k, error, comm)

Arguments

private subroutine wann_domega(csheet, sheet, rave, num_wann, kmesh_info, num_kpts, wann_slwf, use_ss_functional, lsitesymmetry, ln_tmp_loc, m_matrix_loc, rnkb_loc, cdodq_loc, lambda_loc, timing_level, sitesym, timer, nkrank, global_k, error, comm, iprint, cdodq)

Arguments

private subroutine wann_spread_copy(orig, copy)

Arguments

private subroutine wann_check_unitarity(num_kpts, num_wann, u_matrix, timing_level, iprint, stdout, timer, error, comm)

Arguments

public subroutine wann_main_gamma(kmesh_info, wann_control, omega, print_output, wannier_data, m_matrix, u_matrix, real_lattice, num_kpts, num_wann, stdout, timer, error, comm)

Arguments

private subroutine wann_omega_gamma(m_w, csheet, sheet, rave, r2ave, rave2, wann_spread, num_wann, nntot, wbtot, wb, bk, omega_invariant, ln_tmp, first_pass, timing_level, timer, error, comm)

Arguments

private subroutine internal_test_convergence(old_spread, wann_spread, history, save_spread, iter, conv_count, noise_count, lconverged, lrandom, lfirst, wann_control, error, comm)

Arguments