34 int load(std::string filename);
36 int load_json(
const std::string &json_str);
41 double kB{8.6173324e-5};
78 MPI_Comm MPIClientComm;
struct eonc::Parameters::basin_hopping_options_t basin_hopping_options
struct eonc::Parameters::socket_nwchem_options_t socket_nwchem_options
struct eonc::Parameters::monte_carlo_options_t monte_carlo_options
struct eonc::Parameters::catlearn_options_t catlearn_options
struct eonc::Parameters::optimizer_options_t optimizer_options
struct eonc::Parameters::constants_t constants
struct eonc::Parameters::gp_surrogate_options_t gp_surrogate_options
int load_json(const std::string &json_str)
struct eonc::Parameters::global_optimization_options_t global_optimization_options
struct eonc::Parameters::neb_options_t neb_options
struct eonc::Parameters::hyperdynamics_options_t hyperdynamics_options
struct eonc::Parameters::ira_options_t ira_options
struct eonc::Parameters::gpr_dimer_options_t gpr_dimer_options
struct eonc::Parameters::tad_options_t tad_options
struct eonc::Parameters::ase_nwchem_options_t ase_nwchem_options
int load(std::string filename)
struct eonc::Parameters::thermostat_options_t thermostat_options
struct eonc::Parameters::structure_comparison_options_t structure_comparison_options
struct eonc::Parameters::dimer_options_t dimer_options
struct eonc::Parameters::ase_orca_options_t ase_orca_options
std::string to_json() const
struct eonc::Parameters::potential_options_t potential_options
Parameters(const Parameters &)=default
struct eonc::Parameters::replica_exchange_options_t replica_exchange_options
struct eonc::Parameters::debug_options_t debug_options
struct eonc::Parameters::oh_tst_options_t oh_tst_options
struct eonc::Parameters::xtb_options_t xtb_options
struct eonc::Parameters::artn_options_t artn_options
struct eonc::Parameters::ams_options_t ams_options
struct eonc::Parameters::rgpot_options_t rgpot_options
struct eonc::Parameters::zbl_options_t zbl_options
struct eonc::Parameters::saddle_search_options_t saddle_search_options
struct eonc::Parameters::davidson_options_t davidson_options
struct eonc::Parameters::metatomic_options_t metatomic_options
struct eonc::Parameters::prefactor_options_t prefactor_options
struct eonc::Parameters::hessian_options_t hessian_options
struct eonc::Parameters::process_search_options_t process_search_options
struct eonc::Parameters::dynamics_options_t dynamics_options
struct eonc::Parameters::lanczos_options_t lanczos_options
struct eonc::Parameters::bgsd_options_t bgsd_options
struct eonc::Parameters::main_options_t main_options
struct eonc::Parameters::parallel_replica_options_t parallel_replica_options
struct eonc::Parameters::serve_options_t serve_options
RAII resource manager for the ARTn C library with global synchronization.
std::string scm_pythondir
struct eonc::Parameters::ams_options_t::env_t env
std::string nperp_limitation
double push_apart_distance
bool single_atom_displace
std::string displacement_distribution
bool significant_structure
double initial_random_structure_probability
std::string displacement_algorithm
double h_force_convergence
double grad2energy_convergence
double gradient_finite_difference
double grad2force_convergence
std::string phva_atoms
PHVA mobile/active set for the Ritz space; "All" = all free atoms.
bool diagonal_preconditioner
Heuristic | (H v)_i / v_i | preconditioner (not true diag(H); off by default).
bool write_deprecated_outs
long write_movies_interval
bool estimate_neb_eigenvalues
DimerRotationBackend rotation_backend
std::string decision_method
std::string hyper_opt_method
struct eonc::Parameters::gpr_dimer_options_t::gpr_params_t gpr_params
std::string trans_opt_method
struct eonc::Parameters::gpr_dimer_options_t::debug_params_t debug_params
long max_outer_iterations
std::string rot_opt_method
long max_inner_iterations
struct eonc::Parameters::gpr_dimer_options_t::prune_params_t prune_params
struct eonc::Parameters::gpr_dimer_options_t::opt_params_t opt_params
std::string checkpoint_path
std::string bias_potential
std::string boost_atom_list
double symmetry_threshold
double distance_threshold
bool writeConForces
Opt-in "Forces of Component" sections in written .con frames (enables force+energy co-load on restart...
struct eonc::Parameters::neb_options_t::climbing_image_options_t::hybrid_dimer_t ocineb
bool sidpp_ideal_ksp
Scale spring constant during growth.
double sidpp_frontier_tol
Convergence tol before adding images.
bool sidpp_reparam
Reparameterize after growth complete.
struct eonc::Parameters::neb_options_t::spring_options_t::onsager_machlup_t om
struct eonc::Parameters::neb_options_t::spring_options_t::energy_weighting_t weighting
struct eonc::Parameters::neb_options_t::endpoint_options_t endpoints
struct eonc::Parameters::neb_options_t::path_initialization_t initialization
struct eonc::Parameters::neb_options_t::climbing_image_options_t climbing_image
struct eonc::Parameters::neb_options_t::mmf_peak_options_t mmf_peaks
struct eonc::Parameters::neb_options_t::spring_options_t spring
std::string reactant_filename
std::string product_filename
std::string symmetry_products
long max_iter_before_reset
long line_search_max_iter
double max_inverse_curvature
std::string convergence_metric_label
struct eonc::Parameters::optimizer_options_t::quickmin_t quickmin
struct eonc::Parameters::optimizer_options_t::sd_t sd
std::string convergence_metric
struct eonc::Parameters::optimizer_options_t::refine_t refine
struct eonc::Parameters::optimizer_options_t::cg_t cg
double max_time_step_input
struct eonc::Parameters::optimizer_options_t::lbfgs_t lbfgs
double state_check_interval_input
double record_interval_input
double dephase_time_input
double state_check_interval
std::string potentialsPath
std::string configuration
std::string filter_scheme
double minimization_offset
double sampling_time_input
double exchange_period_input
std::string temperature_distribution
std::string backend
"nwchemc", "cpmdc", "metatomic", or "xtb"
double uncertainty_threshold
bool torch_determinism_strict
double xtb_electronic_temperature
std::string extensions_directory
std::string engine_library
double max_init_curvature
double record_interval_input
double state_check_interval
bool linear_interpolation
double state_check_interval_input
long nonlocal_count_abort
double displace_magnitude
std::string displace_type
double nonlocal_distance_abort
std::string minmode_method
struct eonc::Parameters::saddle_search_options_t::dynamics_t dynamics
bool nonnegative_displacement_abort
struct eonc::Parameters::saddle_search_options_t::confine_positive_t confine_positive
double zero_mode_abort_curvature
double max_single_displace
std::vector< long > displace_atom_list
std::string unix_socket_path
std::string nwchem_settings
bool indistinguishable_atoms
double distance_difference
double andersen_tcol_input
double langevin_friction_input