Derived type for Wang-Landau sampling parameters. More...

Public Attributes
integer	mc_sweeps

integer	bins

integer	num_windows

real	bin_overlap

real	tolerance

real	flatness

real	wl_f

real	energy_min

real	energy_max

integer	radial_samples

integer	performance

logical	nbr_swap

Static Public Attributes
procedure(), pointer, nopass	mc_select => null()

Detailed Description

Derived type for Wang-Landau sampling parameters.

wl_params is a derived type consiting various data for Wang-Landau sampling.

Author: H. J. Naguszewski

Date: 2024

Parameters

mc_sweeps	Number of sweeps (each sweep is n_atoms mc steps)
bins	Number of bins across energy range
num_windows	Number of energy windows
bin_overlap	Percentage overlap between windows
tolerance	Tolerance for Wang-Landau
wl_f	Flatness for Wang-Landau histogram
energy_min	Energy range minimum
energy_max	Energy range maximum
T	Temperature to use for dynamics
radial_samples	Number of radial density samples to draw per bin
performance	Performance analysis mode 0 - non-uniform windows \| dynamic window sizes \| replica exchange 1 - non-uniform windows \| dynamic window sizes \| x 2 - non-uniform windows \| x \| replica exchange 3 - non-uniform windows \| x \| x 4 - x \| x \| replica exchange 5 - x \| x \| x
nbr_swap	Logical that determines dynamics used (Kawasaki or random neighbour swaps)
mc_select	Function pointer to Monte Carlo site selection implmentation used at runtime

Definition at line 322 of file derived_types.f90.

Member Data Documentation

◆ bin_overlap

real derived_types::wl_params::bin_overlap

Definition at line 331 of file derived_types.f90.

331 real :: bin_overlap

◆ bins

integer derived_types::wl_params::bins

Definition at line 327 of file derived_types.f90.

327 integer :: bins

◆ energy_max

real derived_types::wl_params::energy_max

Definition at line 341 of file derived_types.f90.

341 real :: energy_max

◆ energy_min

real derived_types::wl_params::energy_min

Definition at line 339 of file derived_types.f90.

339 real :: energy_min

◆ flatness

real derived_types::wl_params::flatness

Definition at line 335 of file derived_types.f90.

335 real :: flatness

◆ mc_select

procedure(), pointer, nopass derived_types::wl_params::mc_select => null()

static

Definition at line 349 of file derived_types.f90.

349 procedure(), pointer, nopass :: mc_select => null()

◆ mc_sweeps

integer derived_types::wl_params::mc_sweeps

Definition at line 325 of file derived_types.f90.

325 integer :: mc_sweeps

◆ nbr_swap

logical derived_types::wl_params::nbr_swap

Definition at line 347 of file derived_types.f90.

347 logical :: nbr_swap

◆ num_windows

integer derived_types::wl_params::num_windows

Definition at line 329 of file derived_types.f90.

329 integer :: num_windows

◆ performance

integer derived_types::wl_params::performance

Definition at line 345 of file derived_types.f90.

345 integer :: performance

◆ radial_samples

integer derived_types::wl_params::radial_samples

Definition at line 343 of file derived_types.f90.

343 integer :: radial_samples

◆ tolerance

real derived_types::wl_params::tolerance

Definition at line 333 of file derived_types.f90.

333 real :: tolerance

◆ wl_f

real derived_types::wl_params::wl_f

Definition at line 337 of file derived_types.f90.

337 real :: wl_f

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

src/derived_types.f90

Public Attributes

Static Public Attributes