Derived type for parameters defining a Metropolis-Hastings run. More...

Public Attributes
character(len=20)	mode

integer	n_mc_steps

logical	burn_in_start

logical	burn_in

integer	n_burn_in_steps

integer	n_sample_steps

logical	calculate_energies

logical	write_trajectory_energy

logical	calculate_asro

logical	write_trajectory_asro

integer	n_sample_steps_asro

logical	calculate_alro

integer	n_sample_steps_alro

logical	write_trajectory_xyz

integer	n_sample_steps_trajectory

logical	write_initial_config_xyz

logical	write_initial_config_nc

logical	write_final_config_xyz

logical	write_final_config_nc

logical	read_start_config_nc

character(len=144)	start_config_file

real(real64)	beta

real(real64)	t

integer	t_steps

real(real64)	delta_t

logical	nbr_swap

Detailed Description

Derived type for parameters defining a Metropolis-Hastings run.

metropolis_params is a derived type specifying parameters defining a Metropolis-Hastings run

Author: C. D. Woodgate

Date: 2020-2025

Parameters

mode	Paramater defining the mode of Metropolis operation
n_mc_steps
burn_in_start	Whether to burn in at the initial temperature
burn_in	Whether to burn in at all temperatures
n_burn_in_steps	Number of trial Monte Carlo steps to use for burn-in
n_sample_steps	Number of trial Monte Carlo steps between collecting statistics
calculate_energies	Whether to output energy data. Defaults to True
write_trajectory_energy	Whether to output the energy as a function of step #. Default to False
calculate_asro	Whether to calculate ASRO parameters
write_trajectory_asro	Whether to output the ASRO as a function of step #. Default to False
n_sample_steps_asro	Number of trial Monte Carlo steps between sampling ASRO. Note: must be a multiple of n_sample_steps
calculate_alro	Whether to calculate ALRO parameters
n_sample_steps_alro	Number of trial Monte Carlo steps between sampling ALRO. Note: must be a multiple of n_sample_steps
write_trajectory_xyz	Whether to output the trajectory. Default to False—can generate BIG files.
n_sample_steps_trajectory	Number of trial Monte Carlo steps between sampling trajectory. Note: must be a multiple of n_sample_steps
write_initial_config_xyz	Whether to output the initial config at each T in xyz format
write_initial_config_nc	Whether to output the initial config at each T in binary format
write_final_config_xyz	Whether to output the final config at each T in xyz format
write_final_config_nc	Whether to output the final config at each T in binary format
read_start_config_nc	Whether to real the initial config from binary file
start_config_file	Name of file from which to read initial config
beta	Inverse temperature, internally in Ry
T	Temperature (or start temperature, if using simulated annealing)
T_steps	Number of temperature steps for simulated annealing
delta_T	Temperature step size for simulated annealing
nbr_swap	Whether to trial just neighbour swaps, or swaps across the whole lattice

Definition at line 141 of file derived_types.f90.

Member Data Documentation

◆ beta

real(real64) derived_types::metropolis_params::beta

Definition at line 213 of file derived_types.f90.

213 real(real64) :: beta

◆ burn_in

logical derived_types::metropolis_params::burn_in

Definition at line 167 of file derived_types.f90.

167 logical :: burn_in

◆ burn_in_start

logical derived_types::metropolis_params::burn_in_start

Definition at line 165 of file derived_types.f90.

165 logical :: burn_in_start

◆ calculate_alro

logical derived_types::metropolis_params::calculate_alro

Definition at line 185 of file derived_types.f90.

185 logical :: calculate_alro

◆ calculate_asro

logical derived_types::metropolis_params::calculate_asro

Definition at line 178 of file derived_types.f90.

178 logical :: calculate_asro

◆ calculate_energies

logical derived_types::metropolis_params::calculate_energies

Definition at line 174 of file derived_types.f90.

174 logical :: calculate_energies

◆ delta_t

real(real64) derived_types::metropolis_params::delta_t

Definition at line 220 of file derived_types.f90.

220 real(real64) :: delta_T

◆ mode

character(len=20) derived_types::metropolis_params::mode

Definition at line 161 of file derived_types.f90.

161 character(len=20) :: mode

◆ n_burn_in_steps

integer derived_types::metropolis_params::n_burn_in_steps

Definition at line 169 of file derived_types.f90.

169 integer :: n_burn_in_steps

◆ n_mc_steps

integer derived_types::metropolis_params::n_mc_steps

Definition at line 163 of file derived_types.f90.

163 integer :: n_mc_steps

◆ n_sample_steps

integer derived_types::metropolis_params::n_sample_steps

Definition at line 172 of file derived_types.f90.

172 integer :: n_sample_steps

◆ n_sample_steps_alro

integer derived_types::metropolis_params::n_sample_steps_alro

Definition at line 188 of file derived_types.f90.

188 integer :: n_sample_steps_alro

◆ n_sample_steps_asro

integer derived_types::metropolis_params::n_sample_steps_asro

Definition at line 183 of file derived_types.f90.

183 integer :: n_sample_steps_asro

◆ n_sample_steps_trajectory

integer derived_types::metropolis_params::n_sample_steps_trajectory

Definition at line 194 of file derived_types.f90.

194 integer :: n_sample_steps_trajectory

◆ nbr_swap

logical derived_types::metropolis_params::nbr_swap

Definition at line 224 of file derived_types.f90.

224 logical :: nbr_swap

◆ read_start_config_nc

logical derived_types::metropolis_params::read_start_config_nc

Definition at line 209 of file derived_types.f90.

209 logical :: read_start_config_nc

◆ start_config_file

character(len=144) derived_types::metropolis_params::start_config_file

Definition at line 211 of file derived_types.f90.

211 character(len=144) :: start_config_file

◆ t

real(real64) derived_types::metropolis_params::t

Definition at line 216 of file derived_types.f90.

216 real(real64) :: T

◆ t_steps

integer derived_types::metropolis_params::t_steps

Definition at line 218 of file derived_types.f90.

218 integer :: T_steps

◆ write_final_config_nc

logical derived_types::metropolis_params::write_final_config_nc

Definition at line 206 of file derived_types.f90.

206 logical :: write_final_config_nc

◆ write_final_config_xyz

logical derived_types::metropolis_params::write_final_config_xyz

Definition at line 203 of file derived_types.f90.

203 logical :: write_final_config_xyz

◆ write_initial_config_nc

logical derived_types::metropolis_params::write_initial_config_nc

Definition at line 200 of file derived_types.f90.

200 logical :: write_initial_config_nc

◆ write_initial_config_xyz

logical derived_types::metropolis_params::write_initial_config_xyz

Definition at line 197 of file derived_types.f90.

197 logical :: write_initial_config_xyz

◆ write_trajectory_asro

logical derived_types::metropolis_params::write_trajectory_asro

Definition at line 180 of file derived_types.f90.

180 logical :: write_trajectory_asro

◆ write_trajectory_energy

logical derived_types::metropolis_params::write_trajectory_energy

Definition at line 176 of file derived_types.f90.

176 logical :: write_trajectory_energy

◆ write_trajectory_xyz

logical derived_types::metropolis_params::write_trajectory_xyz

Definition at line 191 of file derived_types.f90.

191 logical :: write_trajectory_xyz

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

src/derived_types.f90

Public Attributes