w90_wannierise – Wannier90

Main routines for the minimisation of the spread

Uses

- w90_constants
- w90_comms
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Used by

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Nodes of different colours represent the following:

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Variables

rnkb rnkb_loc ln_tmp ln_tmp_loc u_matrix_loc m_matrix_loc m_matrix_1b m_matrix_1b_loc cdq_loc cdodq_loc counts displs first_pass lambda_loc

Derived Types

localisation_vars

Subroutines

wann_main wann_phases wann_omega wann_domega wann_spread_copy wann_calc_projection wann_write_xyz wann_write_vdw_data wann_check_unitarity wann_write_r2mn wann_svd_omega_i wann_main_gamma wann_omega_gamma

Variables

Type	Visibility	Attributes		Name
real(kind=dp),	private,	allocatable	::	rnkb(:,:,:)
real(kind=dp),	private,	allocatable	::	rnkb_loc(:,:,:)
real(kind=dp),	private,	allocatable	::	ln_tmp(:,:,:)
real(kind=dp),	private,	allocatable	::	ln_tmp_loc(:,:,:)
complex(kind=dp),	private,	allocatable	::	u_matrix_loc(:,:,:)
complex(kind=dp),	private,	allocatable	::	m_matrix_loc(:,:,:,:)
complex(kind=dp),	private,	allocatable	::	m_matrix_1b(:,:,:)
complex(kind=dp),	private,	allocatable	::	m_matrix_1b_loc(:,:,:)
complex(kind=dp),	private,	allocatable	::	cdq_loc(:,:,:)
complex(kind=dp),	private,	allocatable	::	cdodq_loc(:,:,:)
integer,	private,	allocatable	::	counts(:)
integer,	private,	allocatable	::	displs(:)
logical,	private		::	first_pass	Used to trigger the calculation of the invarient spread we only need to do this on entering wann_main (_gamma)
real(kind=dp),	private		::	lambda_loc

Derived Types

type, private :: localisation_vars

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 real(kind=dp) :: om_c Total spread functional with constraints

Subroutines

public subroutine wann_main()

Calculate the Unitary Rotations to give Maximally Localised Wannier Functions

Arguments

None

private subroutine wann_phases(csheet, sheet, rguide, irguide, m_w)

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

Arguments

Type	Intent	Optional		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
real(kind=dp),	intent(in),	optional	::	m_w(:,:,:)	Used in the Gamma point routines as an optimisation

private subroutine wann_omega(csheet, sheet, rave, r2ave, rave2, wann_spread)

Calculate the Wannier Function spread !

Arguments

Type	Intent		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),	intent(out)	::	wann_spread

private subroutine wann_domega(csheet, sheet, rave, cdodq)

Arguments

Type	Intent	Optional		Name
complex(kind=dp),	intent(in)		::	csheet(:,:,:)
real(kind=dp),	intent(in)		::	sheet(:,:,:)
real(kind=dp),	intent(out)		::	rave(:,:)
complex(kind=dp),	intent(out),	optional	::	cdodq(:,:,:)

private subroutine wann_spread_copy(orig, copy)

copy%om_c = orig%om_c

Arguments

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

private subroutine wann_calc_projection()

Arguments

None

private subroutine wann_write_xyz()

Arguments

None

private subroutine wann_write_vdw_data()

Arguments

None

private subroutine wann_check_unitarity()

Arguments

None

private subroutine wann_write_r2mn()

Arguments

None

private subroutine wann_svd_omega_i()

Arguments

None

public subroutine wann_main_gamma()

Arguments

None

private subroutine wann_omega_gamma(m_w, csheet, sheet, rave, r2ave, rave2, wann_spread)

Arguments

Type	Intent		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),	intent(out)	::	wann_spread

w90_wannierise Module

Contents

Variables

Derived Types

Subroutines

Uses

Used by

Contents

Variables

Derived Types

Subroutines

Variables

Derived Types

type, private :: localisation_vars

Components

Subroutines

public subroutine wann_main()

Arguments

private subroutine wann_phases(csheet, sheet, rguide, irguide, m_w)

Arguments

private subroutine wann_omega(csheet, sheet, rave, r2ave, rave2, wann_spread)

Arguments

private subroutine wann_domega(csheet, sheet, rave, cdodq)

Arguments

private subroutine wann_spread_copy(orig, copy)

Arguments

private subroutine wann_calc_projection()

Arguments

private subroutine wann_write_xyz()

Arguments

private subroutine wann_write_vdw_data()

Arguments

private subroutine wann_check_unitarity()

Arguments

private subroutine wann_write_r2mn()

Arguments

private subroutine wann_svd_omega_i()

Arguments

public subroutine wann_main_gamma()

Arguments

private subroutine wann_omega_gamma(m_w, csheet, sheet, rave, r2ave, rave2, wann_spread)

Arguments