wannier_oct_m::wannier_t Type Reference

Main object containing all Wannier-related data and methods. More...

Detailed Description

Main object containing all Wannier-related data and methods.

Definition at line 155 of file wannier.F90.

Private Member Functions
procedure	init_from_input => wannier_init_from_input
procedure	init_parallelization => wannier_init_parallelization
procedure	init_data_from_file => wannier_init_data_from_file
procedure	restart_write_data => wannier_restart_write_data
procedure	restart_read_data => wannier_restart_read_data
procedure	write_iter => wannier_write_iter
procedure	update_matrices => wannier_update_matrices
final	wannier_finalize

Private Attributes
type(wannier_opts_t)	options
	Wannier-related input options. More...
type(lattice_vectors_t)	latt
	Effective lattice used for TD Wannier geometry. More...
complex(real64), dimension(:,:,:), allocatable	u_matrix
	Wannier transformation matrix U. More...
complex(real64), dimension(:,:,:), allocatable	u_dis_matrix
	Wannier transformation matrix for disentanglement U_dis. More...
real(real64), dimension(:,:), allocatable	centers
	Wannier centers. More...
real(real64), dimension(:), allocatable	spreads
	Wannier spreads. More...
complex(real64), dimension(:,:,:,:), allocatable	m_matrix
	Overlap matrix (between KS states) More...
complex(real64), dimension(:, :,:), allocatable	ham_r
	Hamiltonian in real space. More...
integer, dimension(:, :), allocatable	irvec
	R-vectors in the Wigner-Seitz cell. More...
integer, dimension(:), allocatable	ndegen
	Degeneracy of each R-vector. More...
integer	last_iter = 0
	TD iteration of the last call to update_matrices. More...

Member Function/Subroutine Documentation

init_from_input()

procedure wannier_oct_m::wannier_t::init_from_input

private

Definition at line 172 of file wannier.F90.

init_parallelization()

procedure wannier_oct_m::wannier_t::init_parallelization

private

Definition at line 173 of file wannier.F90.

init_data_from_file()

procedure wannier_oct_m::wannier_t::init_data_from_file

private

Definition at line 174 of file wannier.F90.

restart_write_data()

procedure wannier_oct_m::wannier_t::restart_write_data

private

Definition at line 175 of file wannier.F90.

restart_read_data()

procedure wannier_oct_m::wannier_t::restart_read_data

private

Definition at line 176 of file wannier.F90.

write_iter()

procedure wannier_oct_m::wannier_t::write_iter

private

Definition at line 177 of file wannier.F90.

update_matrices()

procedure wannier_oct_m::wannier_t::update_matrices

private

Definition at line 178 of file wannier.F90.

wannier_finalize()

final wannier_oct_m::wannier_t::wannier_finalize

finalprivate

Definition at line 179 of file wannier.F90.

Member Data Documentation

options

type(wannier_opts_t) wannier_oct_m::wannier_t::options

private

Wannier-related input options.

Definition at line 156 of file wannier.F90.

latt

type(lattice_vectors_t) wannier_oct_m::wannier_t::latt

private

Effective lattice used for TD Wannier geometry.

Definition at line 157 of file wannier.F90.

u_matrix

complex(real64), dimension(:,:,:), allocatable wannier_oct_m::wannier_t::u_matrix

private

Wannier transformation matrix U.

Definition at line 158 of file wannier.F90.

u_dis_matrix

complex(real64), dimension(:,:,:), allocatable wannier_oct_m::wannier_t::u_dis_matrix

private

Wannier transformation matrix for disentanglement U_dis.

Definition at line 159 of file wannier.F90.

centers

real(real64), dimension(:,:), allocatable wannier_oct_m::wannier_t::centers

private

Wannier centers.

Definition at line 160 of file wannier.F90.

spreads

real(real64), dimension(:), allocatable wannier_oct_m::wannier_t::spreads

private

Wannier spreads.

Definition at line 161 of file wannier.F90.

m_matrix

complex(real64), dimension(:,:,:,:), allocatable wannier_oct_m::wannier_t::m_matrix

private

Overlap matrix (between KS states)

Definition at line 162 of file wannier.F90.

ham_r

complex(real64), dimension(:, : ,:), allocatable wannier_oct_m::wannier_t::ham_r

private

Hamiltonian in real space.

Definition at line 163 of file wannier.F90.

irvec

integer, dimension(:, :), allocatable wannier_oct_m::wannier_t::irvec

private

R-vectors in the Wigner-Seitz cell.

Definition at line 164 of file wannier.F90.

ndegen

integer, dimension(:), allocatable wannier_oct_m::wannier_t::ndegen

private

Degeneracy of each R-vector.

Definition at line 165 of file wannier.F90.

last_iter

integer wannier_oct_m::wannier_t::last_iter = 0

private

TD iteration of the last call to update_matrices.

Definition at line 166 of file wannier.F90.

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The documentation for this type was generated from the following file:

• electrons/wannier.F90