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EonRelaxEngine Struct Reference

Public Attributes

Parameters params
eon_relax_kind_t kind {EON_RELAX_KIND_NEB}
uint64_t epoch {0}
int last_rc {EON_RELAX_OK}
bool unusable {false}
std::shared_ptr< eonc::HostSurfacePotential > step_pot
std::unique_ptr< NudgedElasticBand > step_neb
std::shared_ptr< NEBObjectiveFunction > step_objf
std::unique_ptr< Optimizer > step_opt
eon_relax_surface_fn step_surface {nullptr}
void * step_user {nullptr}
double step_baseline {0.0}
long step_iteration {0}

Detailed Description

Definition at line 207 of file RelaxEngineAbi.cpp.

Member Data Documentation

◆ epoch

uint64_t EonRelaxEngine::epoch {0}

Definition at line 210 of file RelaxEngineAbi.cpp.

210{0};

◆ kind

eon_relax_kind_t EonRelaxEngine::kind {EON_RELAX_KIND_NEB}

Definition at line 209 of file RelaxEngineAbi.cpp.

209{EON_RELAX_KIND_NEB};
EON_RELAX_KIND_NEB
@ EON_RELAX_KIND_NEB
Definition eon_relax_engine.h:85

◆ last_rc

int EonRelaxEngine::last_rc {EON_RELAX_OK}

Definition at line 211 of file RelaxEngineAbi.cpp.

211{EON_RELAX_OK};
EON_RELAX_OK
@ EON_RELAX_OK
Definition eon_relax_engine.h:96

◆ params

Parameters EonRelaxEngine::params

Definition at line 208 of file RelaxEngineAbi.cpp.

◆ step_baseline

double EonRelaxEngine::step_baseline {0.0}

Definition at line 223 of file RelaxEngineAbi.cpp.

223{0.0};

◆ step_iteration

long EonRelaxEngine::step_iteration {0}

Definition at line 224 of file RelaxEngineAbi.cpp.

224{0};

◆ step_neb

std::unique_ptr<NudgedElasticBand> EonRelaxEngine::step_neb

Definition at line 218 of file RelaxEngineAbi.cpp.

◆ step_objf

std::shared_ptr<NEBObjectiveFunction> EonRelaxEngine::step_objf

Definition at line 219 of file RelaxEngineAbi.cpp.

◆ step_opt

std::unique_ptr<Optimizer> EonRelaxEngine::step_opt

Definition at line 220 of file RelaxEngineAbi.cpp.

◆ step_pot

std::shared_ptr<eonc::HostSurfacePotential> EonRelaxEngine::step_pot

Definition at line 217 of file RelaxEngineAbi.cpp.

◆ step_surface

eon_relax_surface_fn EonRelaxEngine::step_surface {nullptr}

Definition at line 221 of file RelaxEngineAbi.cpp.

221{nullptr};

◆ step_user

void* EonRelaxEngine::step_user {nullptr}

Definition at line 222 of file RelaxEngineAbi.cpp.

222{nullptr};

◆ unusable

bool EonRelaxEngine::unusable {false}

Definition at line 212 of file RelaxEngineAbi.cpp.

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