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eonc::params_ssot::GeneratedDefaults Struct Reference

#include <ParametersSSOTDefaults.h>

Static Public Attributes

static constexpr auto MAIN_JOB = std::string_view{"process_search"}
static constexpr auto MAIN_RANDOM_SEED = -1
static constexpr auto MAIN_TEMPERATURE = 300.0
static constexpr auto MAIN_QUIET = false
static constexpr auto MAIN_WRITE_LOG = true
static constexpr auto MAIN_CHECKPOINT = false
static constexpr auto MAIN_INI_FILENAME = std::string_view{"config.ini"}
static constexpr auto MAIN_CON_FILENAME = std::string_view{"pos.con"}
static constexpr auto MAIN_FINITE_DIFFERENCE = 0.01
static constexpr auto MAIN_MAX_FORCE_CALLS = 0
static constexpr auto MAIN_REMOVE_NET_FORCE = true
static constexpr auto MAIN_WRITE_CON_FORCES = false
static constexpr auto MAIN_PARALLEL = true
static constexpr auto POTENTIAL_POTENTIAL = std::string_view{"lj"}
static constexpr auto POTENTIAL_MPI_POLL_PERIOD = 0.25
static constexpr auto POTENTIAL_LAMMPS_LOGGING = false
static constexpr auto POTENTIAL_LAMMPS_THREADS = 0
static constexpr auto POTENTIAL_EMT_RASMUSSEN = false
static constexpr auto POTENTIAL_LOG_POTENTIAL = false
static constexpr auto POTENTIAL_EXT_POT_PATH = std::string_view{"./ext_pot"}
static constexpr auto POTENTIAL_POTENTIALS_PATH = std::string_view{""}
static constexpr auto STRUCTURE_COMPARISON_DISTANCE_DIFFERENCE = 0.1
static constexpr auto STRUCTURE_COMPARISON_NEIGHBOR_CUTOFF = 3.3
static constexpr auto STRUCTURE_COMPARISON_CHECK_ROTATION = false
static constexpr auto STRUCTURE_COMPARISON_INDISTINGUISHABLE_ATOMS = true
static constexpr auto STRUCTURE_COMPARISON_ENERGY_DIFFERENCE = 0.01
static constexpr auto STRUCTURE_COMPARISON_REMOVE_TRANSLATION = true
static constexpr auto STRUCTURE_COMPARISON_USE_COVALENT = false
static constexpr auto STRUCTURE_COMPARISON_COVALENT_SCALE = 1.3
static constexpr auto STRUCTURE_COMPARISON_BRUTE_NEIGHBORS = false
static constexpr auto PROCESS_SEARCH_MINIMIZE_FIRST = true
static constexpr auto PROCESS_SEARCH_MINIMIZATION_OFFSET = 0.2
static constexpr auto OPTIMIZER_LBFGS_MEMORY = 20
static constexpr auto OPTIMIZER_LBFGS_INVERSE_CURVATURE = 0.01
static constexpr auto OPTIMIZER_LBFGS_MAX_INVERSE_CURVATURE = 0.0
static constexpr auto OPTIMIZER_LBFGS_AUTO_SCALE = true
static constexpr auto OPTIMIZER_LBFGS_ANGLE_RESET = true
static constexpr auto OPTIMIZER_LBFGS_DISTANCE_RESET = true
static constexpr auto OPTIMIZER_CG_NO_OVERSHOOTING = false
static constexpr auto OPTIMIZER_CG_KNOCK_OUT_MAX_MOVE = false
static constexpr auto OPTIMIZER_CG_LINE_SEARCH = false
static constexpr auto OPTIMIZER_CG_LINE_CONVERGED = 0.1
static constexpr auto OPTIMIZER_CG_LINE_SEARCH_MAX_ITER = 10
static constexpr auto OPTIMIZER_CG_MAX_ITER_BEFORE_RESET = 0
static constexpr auto OPTIMIZER_QUICKMIN_STEEPEST_DESCENT = false
static constexpr auto OPTIMIZER_SD_ALPHA = 0.1
static constexpr auto OPTIMIZER_SD_TWO_POINT = false
static constexpr auto OPTIMIZER_OPT_METHOD = std::string_view{"cg"}
static constexpr auto OPTIMIZER_CONVERGENCE_METRIC = std::string_view{"norm"}
static constexpr auto OPTIMIZER_MAX_ITERATIONS = 1000
static constexpr auto OPTIMIZER_MAX_MOVE = 0.2
static constexpr auto OPTIMIZER_CONVERGED_FORCE = 0.01
static constexpr auto OPTIMIZER_TIME_STEP = 1.0
static constexpr auto OPTIMIZER_MAX_TIME_STEP = 2.5

Detailed Description

Definition at line 7 of file ParametersSSOTDefaults.h.

Member Data Documentation

◆ MAIN_CHECKPOINT

auto eonc::params_ssot::GeneratedDefaults::MAIN_CHECKPOINT = false
staticconstexpr

Definition at line 13 of file ParametersSSOTDefaults.h.

◆ MAIN_CON_FILENAME

auto eonc::params_ssot::GeneratedDefaults::MAIN_CON_FILENAME = std::string_view{"pos.con"}
staticconstexpr

Definition at line 15 of file ParametersSSOTDefaults.h.

15{"pos.con"};

◆ MAIN_FINITE_DIFFERENCE

auto eonc::params_ssot::GeneratedDefaults::MAIN_FINITE_DIFFERENCE = 0.01
staticconstexpr

Definition at line 16 of file ParametersSSOTDefaults.h.

◆ MAIN_INI_FILENAME

auto eonc::params_ssot::GeneratedDefaults::MAIN_INI_FILENAME = std::string_view{"config.ini"}
staticconstexpr

Definition at line 14 of file ParametersSSOTDefaults.h.

14{"config.ini"};

◆ MAIN_JOB

auto eonc::params_ssot::GeneratedDefaults::MAIN_JOB = std::string_view{"process_search"}
staticconstexpr

Definition at line 8 of file ParametersSSOTDefaults.h.

8{"process_search"};

◆ MAIN_MAX_FORCE_CALLS

auto eonc::params_ssot::GeneratedDefaults::MAIN_MAX_FORCE_CALLS = 0
staticconstexpr

Definition at line 17 of file ParametersSSOTDefaults.h.

◆ MAIN_PARALLEL

auto eonc::params_ssot::GeneratedDefaults::MAIN_PARALLEL = true
staticconstexpr

Definition at line 20 of file ParametersSSOTDefaults.h.

◆ MAIN_QUIET

auto eonc::params_ssot::GeneratedDefaults::MAIN_QUIET = false
staticconstexpr

Definition at line 11 of file ParametersSSOTDefaults.h.

◆ MAIN_RANDOM_SEED

auto eonc::params_ssot::GeneratedDefaults::MAIN_RANDOM_SEED = -1
staticconstexpr

Definition at line 9 of file ParametersSSOTDefaults.h.

◆ MAIN_REMOVE_NET_FORCE

auto eonc::params_ssot::GeneratedDefaults::MAIN_REMOVE_NET_FORCE = true
staticconstexpr

Definition at line 18 of file ParametersSSOTDefaults.h.

◆ MAIN_TEMPERATURE

auto eonc::params_ssot::GeneratedDefaults::MAIN_TEMPERATURE = 300.0
staticconstexpr

Definition at line 10 of file ParametersSSOTDefaults.h.

◆ MAIN_WRITE_CON_FORCES

auto eonc::params_ssot::GeneratedDefaults::MAIN_WRITE_CON_FORCES = false
staticconstexpr

Definition at line 19 of file ParametersSSOTDefaults.h.

◆ MAIN_WRITE_LOG

auto eonc::params_ssot::GeneratedDefaults::MAIN_WRITE_LOG = true
staticconstexpr

Definition at line 12 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_CG_KNOCK_OUT_MAX_MOVE

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_CG_KNOCK_OUT_MAX_MOVE = false
staticconstexpr

Definition at line 47 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_CG_LINE_CONVERGED

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_CG_LINE_CONVERGED = 0.1
staticconstexpr

Definition at line 49 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_CG_LINE_SEARCH

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_CG_LINE_SEARCH = false
staticconstexpr

Definition at line 48 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_CG_LINE_SEARCH_MAX_ITER

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_CG_LINE_SEARCH_MAX_ITER = 10
staticconstexpr

Definition at line 50 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_CG_MAX_ITER_BEFORE_RESET

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_CG_MAX_ITER_BEFORE_RESET = 0
staticconstexpr

Definition at line 51 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_CG_NO_OVERSHOOTING

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_CG_NO_OVERSHOOTING = false
staticconstexpr

Definition at line 46 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_CONVERGED_FORCE

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_CONVERGED_FORCE = 0.01
staticconstexpr

Definition at line 59 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_CONVERGENCE_METRIC

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_CONVERGENCE_METRIC = std::string_view{"norm"}
staticconstexpr

Definition at line 56 of file ParametersSSOTDefaults.h.

56{"norm"};

◆ OPTIMIZER_LBFGS_ANGLE_RESET

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_LBFGS_ANGLE_RESET = true
staticconstexpr

Definition at line 44 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_LBFGS_AUTO_SCALE

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_LBFGS_AUTO_SCALE = true
staticconstexpr

Definition at line 43 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_LBFGS_DISTANCE_RESET

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_LBFGS_DISTANCE_RESET = true
staticconstexpr

Definition at line 45 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_LBFGS_INVERSE_CURVATURE

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_LBFGS_INVERSE_CURVATURE = 0.01
staticconstexpr

Definition at line 41 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_LBFGS_MAX_INVERSE_CURVATURE

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_LBFGS_MAX_INVERSE_CURVATURE = 0.0
staticconstexpr

Definition at line 42 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_LBFGS_MEMORY

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_LBFGS_MEMORY = 20
staticconstexpr

Definition at line 40 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_MAX_ITERATIONS

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_MAX_ITERATIONS = 1000
staticconstexpr

Definition at line 57 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_MAX_MOVE

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_MAX_MOVE = 0.2
staticconstexpr

Definition at line 58 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_MAX_TIME_STEP

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_MAX_TIME_STEP = 2.5
staticconstexpr

Definition at line 61 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_OPT_METHOD

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_OPT_METHOD = std::string_view{"cg"}
staticconstexpr

Definition at line 55 of file ParametersSSOTDefaults.h.

55{"cg"};

◆ OPTIMIZER_QUICKMIN_STEEPEST_DESCENT

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_QUICKMIN_STEEPEST_DESCENT = false
staticconstexpr

Definition at line 52 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_SD_ALPHA

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_SD_ALPHA = 0.1
staticconstexpr

Definition at line 53 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_SD_TWO_POINT

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_SD_TWO_POINT = false
staticconstexpr

Definition at line 54 of file ParametersSSOTDefaults.h.

◆ OPTIMIZER_TIME_STEP

auto eonc::params_ssot::GeneratedDefaults::OPTIMIZER_TIME_STEP = 1.0
staticconstexpr

Definition at line 60 of file ParametersSSOTDefaults.h.

◆ POTENTIAL_EMT_RASMUSSEN

auto eonc::params_ssot::GeneratedDefaults::POTENTIAL_EMT_RASMUSSEN = false
staticconstexpr

Definition at line 25 of file ParametersSSOTDefaults.h.

◆ POTENTIAL_EXT_POT_PATH

auto eonc::params_ssot::GeneratedDefaults::POTENTIAL_EXT_POT_PATH = std::string_view{"./ext_pot"}
staticconstexpr

Definition at line 27 of file ParametersSSOTDefaults.h.

27{"./ext_pot"};

◆ POTENTIAL_LAMMPS_LOGGING

auto eonc::params_ssot::GeneratedDefaults::POTENTIAL_LAMMPS_LOGGING = false
staticconstexpr

Definition at line 23 of file ParametersSSOTDefaults.h.

◆ POTENTIAL_LAMMPS_THREADS

auto eonc::params_ssot::GeneratedDefaults::POTENTIAL_LAMMPS_THREADS = 0
staticconstexpr

Definition at line 24 of file ParametersSSOTDefaults.h.

◆ POTENTIAL_LOG_POTENTIAL

auto eonc::params_ssot::GeneratedDefaults::POTENTIAL_LOG_POTENTIAL = false
staticconstexpr

Definition at line 26 of file ParametersSSOTDefaults.h.

◆ POTENTIAL_MPI_POLL_PERIOD

auto eonc::params_ssot::GeneratedDefaults::POTENTIAL_MPI_POLL_PERIOD = 0.25
staticconstexpr

Definition at line 22 of file ParametersSSOTDefaults.h.

◆ POTENTIAL_POTENTIAL

auto eonc::params_ssot::GeneratedDefaults::POTENTIAL_POTENTIAL = std::string_view{"lj"}
staticconstexpr

Definition at line 21 of file ParametersSSOTDefaults.h.

21{"lj"};

◆ POTENTIAL_POTENTIALS_PATH

auto eonc::params_ssot::GeneratedDefaults::POTENTIAL_POTENTIALS_PATH = std::string_view{""}
staticconstexpr

Definition at line 28 of file ParametersSSOTDefaults.h.

28{""};

◆ PROCESS_SEARCH_MINIMIZATION_OFFSET

auto eonc::params_ssot::GeneratedDefaults::PROCESS_SEARCH_MINIMIZATION_OFFSET = 0.2
staticconstexpr

Definition at line 39 of file ParametersSSOTDefaults.h.

◆ PROCESS_SEARCH_MINIMIZE_FIRST

auto eonc::params_ssot::GeneratedDefaults::PROCESS_SEARCH_MINIMIZE_FIRST = true
staticconstexpr

Definition at line 38 of file ParametersSSOTDefaults.h.

◆ STRUCTURE_COMPARISON_BRUTE_NEIGHBORS

auto eonc::params_ssot::GeneratedDefaults::STRUCTURE_COMPARISON_BRUTE_NEIGHBORS = false
staticconstexpr

Definition at line 37 of file ParametersSSOTDefaults.h.

◆ STRUCTURE_COMPARISON_CHECK_ROTATION

auto eonc::params_ssot::GeneratedDefaults::STRUCTURE_COMPARISON_CHECK_ROTATION = false
staticconstexpr

Definition at line 31 of file ParametersSSOTDefaults.h.

◆ STRUCTURE_COMPARISON_COVALENT_SCALE

auto eonc::params_ssot::GeneratedDefaults::STRUCTURE_COMPARISON_COVALENT_SCALE = 1.3
staticconstexpr

Definition at line 36 of file ParametersSSOTDefaults.h.

◆ STRUCTURE_COMPARISON_DISTANCE_DIFFERENCE

auto eonc::params_ssot::GeneratedDefaults::STRUCTURE_COMPARISON_DISTANCE_DIFFERENCE = 0.1
staticconstexpr

Definition at line 29 of file ParametersSSOTDefaults.h.

◆ STRUCTURE_COMPARISON_ENERGY_DIFFERENCE

auto eonc::params_ssot::GeneratedDefaults::STRUCTURE_COMPARISON_ENERGY_DIFFERENCE = 0.01
staticconstexpr

Definition at line 33 of file ParametersSSOTDefaults.h.

◆ STRUCTURE_COMPARISON_INDISTINGUISHABLE_ATOMS

auto eonc::params_ssot::GeneratedDefaults::STRUCTURE_COMPARISON_INDISTINGUISHABLE_ATOMS = true
staticconstexpr

Definition at line 32 of file ParametersSSOTDefaults.h.

◆ STRUCTURE_COMPARISON_NEIGHBOR_CUTOFF

auto eonc::params_ssot::GeneratedDefaults::STRUCTURE_COMPARISON_NEIGHBOR_CUTOFF = 3.3
staticconstexpr

Definition at line 30 of file ParametersSSOTDefaults.h.

◆ STRUCTURE_COMPARISON_REMOVE_TRANSLATION

auto eonc::params_ssot::GeneratedDefaults::STRUCTURE_COMPARISON_REMOVE_TRANSLATION = true
staticconstexpr

Definition at line 34 of file ParametersSSOTDefaults.h.

◆ STRUCTURE_COMPARISON_USE_COVALENT

auto eonc::params_ssot::GeneratedDefaults::STRUCTURE_COMPARISON_USE_COVALENT = false
staticconstexpr

Definition at line 35 of file ParametersSSOTDefaults.h.

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