wannier_opts_oct_m::wannier_opts_t Type Reference

Wannier related options. More...

Detailed Description

Wannier related options.

This includes options for three use-cases: 1) oct-wannier90 standalone utility for wannierization after SCF using the traditional workflow 2) oct-wannier90lib standalone utility for wannierization after SCF using wannier90 in library mode 3) Wannier functionality in time-dependent calculations

Definition at line 136 of file wannier_opts.F90.

Private Member Functions
procedure	parse_oct => wannier_opts_parse_oct
procedure	parse_win => wannier_opts_parse_win

Private Attributes
integer	num_bands = 0
integer	num_wann = 0
logical	use_scdm
real(real64)	scdm_mu
real(real64)	scdm_sigma
real(real64)	threshold
	Threshold for determining radii of atomic orbitals, used in peojctions. More...
character(len=80)	prefix
integer	restart_from
logical	plot
	Plot wannier functions on real-space grid from octopus. More...
logical	wannierize
logical	calc_overlaps
logical	dump_inputs
logical	spinors = .false.
	TODO: Needs handling. More...
integer, dimension(:), allocatable	spin_proj_component
	TODO: NEEDS HANDLING up/down flag. More...
integer	td_output_interval
	Wannier-related output is written every td_output_interval iterations. More...
integer	td_method
	Method for TD Wannier update. More...

Member Function/Subroutine Documentation

parse_oct()

procedure wannier_opts_oct_m::wannier_opts_t::parse_oct

private

Definition at line 157 of file wannier_opts.F90.

parse_win()

procedure wannier_opts_oct_m::wannier_opts_t::parse_win

private

Definition at line 158 of file wannier_opts.F90.

Member Data Documentation

num_bands

integer wannier_opts_oct_m::wannier_opts_t::num_bands = 0

private

Definition at line 137 of file wannier_opts.F90.

num_wann

integer wannier_opts_oct_m::wannier_opts_t::num_wann = 0

private

Definition at line 138 of file wannier_opts.F90.

use_scdm

logical wannier_opts_oct_m::wannier_opts_t::use_scdm

private

Definition at line 139 of file wannier_opts.F90.

scdm_mu

real(real64) wannier_opts_oct_m::wannier_opts_t::scdm_mu

private

Definition at line 140 of file wannier_opts.F90.

scdm_sigma

real(real64) wannier_opts_oct_m::wannier_opts_t::scdm_sigma

private

Definition at line 141 of file wannier_opts.F90.

threshold

real(real64) wannier_opts_oct_m::wannier_opts_t::threshold

private

Threshold for determining radii of atomic orbitals, used in peojctions.

Definition at line 142 of file wannier_opts.F90.

prefix

character(len=80) wannier_opts_oct_m::wannier_opts_t::prefix

private

Definition at line 143 of file wannier_opts.F90.

restart_from

integer wannier_opts_oct_m::wannier_opts_t::restart_from

private

Definition at line 144 of file wannier_opts.F90.

plot

logical wannier_opts_oct_m::wannier_opts_t::plot

private

Plot wannier functions on real-space grid from octopus.

Definition at line 145 of file wannier_opts.F90.

wannierize

logical wannier_opts_oct_m::wannier_opts_t::wannierize

private

Definition at line 146 of file wannier_opts.F90.

calc_overlaps

logical wannier_opts_oct_m::wannier_opts_t::calc_overlaps

private

Definition at line 147 of file wannier_opts.F90.

dump_inputs

logical wannier_opts_oct_m::wannier_opts_t::dump_inputs

private

Definition at line 148 of file wannier_opts.F90.

spinors

logical wannier_opts_oct_m::wannier_opts_t::spinors = .false.

private

TODO: Needs handling.

Definition at line 149 of file wannier_opts.F90.

spin_proj_component

integer, dimension(:), allocatable wannier_opts_oct_m::wannier_opts_t::spin_proj_component

private

TODO: NEEDS HANDLING up/down flag.

Definition at line 150 of file wannier_opts.F90.

td_output_interval

integer wannier_opts_oct_m::wannier_opts_t::td_output_interval

private

Wannier-related output is written every td_output_interval iterations.

Definition at line 153 of file wannier_opts.F90.

td_method

integer wannier_opts_oct_m::wannier_opts_t::td_method

private

Method for TD Wannier update.

Definition at line 154 of file wannier_opts.F90.

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

• electrons/wannier_opts.F90