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eonc::neb_options_t::climbing_image_options_t Struct Reference

#include <ParametersOptions.h>

Classes

struct  hybrid_dimer_t

Public Attributes

bool enabled {true}
bool converged_only {true}
double band_slack {10.0}
 When converged_only is on, the rest of the band may still be this many times the force tolerance.
bool use_old_tangent {false}
double trigger_force {std::numeric_limits<double>::infinity()}
double trigger_factor {0.0}
struct eonc::neb_options_t::climbing_image_options_t::hybrid_dimer_t ocineb

Detailed Description

Definition at line 552 of file ParametersOptions.h.

Member Data Documentation

◆ band_slack

double eonc::neb_options_t::climbing_image_options_t::band_slack {10.0}

When converged_only is on, the rest of the band may still be this many times the force tolerance.

Larger than that, the job is not converged (SIDPP degenerate CI).

Definition at line 558 of file ParametersOptions.h.

558{10.0};

◆ converged_only

bool eonc::neb_options_t::climbing_image_options_t::converged_only {true}

Definition at line 554 of file ParametersOptions.h.

554{true};

◆ enabled

bool eonc::neb_options_t::climbing_image_options_t::enabled {true}

Definition at line 553 of file ParametersOptions.h.

553{true};

◆ ocineb

struct eonc::neb_options_t::climbing_image_options_t::hybrid_dimer_t eonc::neb_options_t::climbing_image_options_t::ocineb

◆ trigger_factor

double eonc::neb_options_t::climbing_image_options_t::trigger_factor {0.0}

Definition at line 561 of file ParametersOptions.h.

561{0.0};

◆ trigger_force

double eonc::neb_options_t::climbing_image_options_t::trigger_force {std::numeric_limits<double>::infinity()}

Definition at line 560 of file ParametersOptions.h.

560{std::numeric_limits<double>::infinity()};

◆ use_old_tangent

bool eonc::neb_options_t::climbing_image_options_t::use_old_tangent {false}

Definition at line 559 of file ParametersOptions.h.

559{false};
The documentation for this struct was generated from the following file: