Octopus
Private Member Functions | Private Attributes | List of all members
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 151 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...
 
logical, dimension(:), allocatable exclude_list
 Bands to exclude from wannierization, read from .win file. More...
 
integer, dimension(:), allocatable band_index
 Indices of non-excluded bands (for correct book-keeping) More...
 
integer, dimension(3) ws_search_size = [2, 2, 2]
 Search size for Wigner-Seitz grid. More...
 
real(real64) ws_distance_tol = 1e-5 * P_Ang
 Distance tolerance for Wigner-Seitz grid. More...
 
integer td_update_interval
 Wannier-related data is updated and written every td_update_interval iterations. More...
 
integer td_method
 Method for TD Wannier update. More...
 
logical td_write_hr
 Whether or not TD Wannier writes w90_hr.dat file during TD run. More...
 

Member Function/Subroutine Documentation

◆ parse_oct()

procedure wannier_opts_oct_m::wannier_opts_t::parse_oct
private

Definition at line 183 of file wannier_opts.F90.

◆ parse_win()

procedure wannier_opts_oct_m::wannier_opts_t::parse_win
private

Definition at line 184 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 152 of file wannier_opts.F90.

◆ num_wann

integer wannier_opts_oct_m::wannier_opts_t::num_wann = 0
private

Definition at line 153 of file wannier_opts.F90.

◆ use_scdm

logical wannier_opts_oct_m::wannier_opts_t::use_scdm
private

Definition at line 154 of file wannier_opts.F90.

◆ scdm_mu

real(real64) wannier_opts_oct_m::wannier_opts_t::scdm_mu
private

Definition at line 155 of file wannier_opts.F90.

◆ scdm_sigma

real(real64) wannier_opts_oct_m::wannier_opts_t::scdm_sigma
private

Definition at line 156 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 157 of file wannier_opts.F90.

◆ prefix

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

Definition at line 158 of file wannier_opts.F90.

◆ restart_from

integer wannier_opts_oct_m::wannier_opts_t::restart_from
private

Definition at line 159 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 160 of file wannier_opts.F90.

◆ wannierize

logical wannier_opts_oct_m::wannier_opts_t::wannierize
private

Definition at line 161 of file wannier_opts.F90.

◆ calc_overlaps

logical wannier_opts_oct_m::wannier_opts_t::calc_overlaps
private

Definition at line 162 of file wannier_opts.F90.

◆ dump_inputs

logical wannier_opts_oct_m::wannier_opts_t::dump_inputs
private

Definition at line 163 of file wannier_opts.F90.

◆ spinors

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

TODO: Needs handling.

Definition at line 164 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 165 of file wannier_opts.F90.

◆ exclude_list

logical, dimension(:), allocatable wannier_opts_oct_m::wannier_opts_t::exclude_list
private

Bands to exclude from wannierization, read from .win file.

Definition at line 167 of file wannier_opts.F90.

◆ band_index

integer, dimension(:), allocatable wannier_opts_oct_m::wannier_opts_t::band_index
private

Indices of non-excluded bands (for correct book-keeping)

Definition at line 168 of file wannier_opts.F90.

◆ ws_search_size

integer, dimension(3) wannier_opts_oct_m::wannier_opts_t::ws_search_size = [2, 2, 2]
private

Search size for Wigner-Seitz grid.

Definition at line 172 of file wannier_opts.F90.

◆ ws_distance_tol

real(real64) wannier_opts_oct_m::wannier_opts_t::ws_distance_tol = 1e-5 * P_Ang
private

Distance tolerance for Wigner-Seitz grid.

Definition at line 173 of file wannier_opts.F90.

◆ td_update_interval

integer wannier_opts_oct_m::wannier_opts_t::td_update_interval
private

Wannier-related data is updated and written every td_update_interval iterations.

Definition at line 176 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 177 of file wannier_opts.F90.

◆ td_write_hr

logical wannier_opts_oct_m::wannier_opts_t::td_write_hr
private

Whether or not TD Wannier writes w90_hr.dat file during TD run.

Note
It might be worth to control update frequency by a time interval instead of number of iterations. Ideally, this would be adaptively chosen during a TD run.

Definition at line 178 of file wannier_opts.F90.

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