eonc::Parameters::metatomic_options_t Struct Reference

#include <Parameters.h>

Classes
struct	variants_t

Public Attributes
std::string	model_path
std::string	device {"cpu"}
std::string	length_unit {"angstrom"}
std::string	extensions_directory
bool	check_consistency {false}
double	uncertainty_threshold {-1.0}
std::string	energy_output
std::string	energy_uncertainty_output
std::string	force_output
bool	non_conservative {false}
bool	random_rotation {false}
long	n_symmetry_rotations {0}
bool	deterministic {true}
bool	deterministic_strict {false}
struct eonc::Parameters::metatomic_options_t::variants_t	variant

Detailed Description

Definition at line 375 of file Parameters.h.

Member Data Documentation

check_consistency

bool eonc::Parameters::metatomic_options_t::check_consistency {false}

Definition at line 380 of file Parameters.h.

{false};

deterministic

bool eonc::Parameters::metatomic_options_t::deterministic {true}

Definition at line 402 of file Parameters.h.

{true};

deterministic_strict

bool eonc::Parameters::metatomic_options_t::deterministic_strict {false}

Definition at line 405 of file Parameters.h.

{false};

device

std::string eonc::Parameters::metatomic_options_t::device {"cpu"}

Definition at line 377 of file Parameters.h.

{"cpu"};

energy_output

std::string eonc::Parameters::metatomic_options_t::energy_output

Definition at line 384 of file Parameters.h.

energy_uncertainty_output

std::string eonc::Parameters::metatomic_options_t::energy_uncertainty_output

Definition at line 385 of file Parameters.h.

extensions_directory

std::string eonc::Parameters::metatomic_options_t::extensions_directory

Definition at line 379 of file Parameters.h.

force_output

std::string eonc::Parameters::metatomic_options_t::force_output

Definition at line 388 of file Parameters.h.

length_unit

std::string eonc::Parameters::metatomic_options_t::length_unit {"angstrom"}

Definition at line 378 of file Parameters.h.

{"angstrom"};

model_path

std::string eonc::Parameters::metatomic_options_t::model_path

Definition at line 376 of file Parameters.h.

n_symmetry_rotations

long eonc::Parameters::metatomic_options_t::n_symmetry_rotations {0}

Definition at line 398 of file Parameters.h.

{0};

non_conservative

bool eonc::Parameters::metatomic_options_t::non_conservative {false}

Definition at line 391 of file Parameters.h.

{false};

random_rotation

bool eonc::Parameters::metatomic_options_t::random_rotation {false}

Definition at line 394 of file Parameters.h.

{false};

uncertainty_threshold

double eonc::Parameters::metatomic_options_t::uncertainty_threshold {-1.0}

Definition at line 381 of file Parameters.h.

{-1.0};

variant

struct eonc::Parameters::metatomic_options_t::variants_t eonc::Parameters::metatomic_options_t::variant

---

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

• /home/runner/work/eOn/eOn/include/eon/Parameters.h