XTBEngineOptions Struct Reference

#include <XTBEngineLoader.h>

Public Attributes
int	method {RGPOT_XTB_METHOD_GFN2}
double	accuracy {1.0}
double	electronic_temperature {300.0}
int	max_iterations {250}
double	charge {0.0}
int	uhf {0}
std::string	engine_path

Detailed Description

Definition at line 10 of file XTBEngineLoader.h.

Member Data Documentation

accuracy

double XTBEngineOptions::accuracy {1.0}

Definition at line 12 of file XTBEngineLoader.h.

{1.0};

charge

double XTBEngineOptions::charge {0.0}

Definition at line 15 of file XTBEngineLoader.h.

{0.0};

electronic_temperature

double XTBEngineOptions::electronic_temperature {300.0}

Definition at line 13 of file XTBEngineLoader.h.

{300.0};

engine_path

std::string XTBEngineOptions::engine_path

Definition at line 17 of file XTBEngineLoader.h.

max_iterations

int XTBEngineOptions::max_iterations {250}

Definition at line 14 of file XTBEngineLoader.h.

{250};

method

int XTBEngineOptions::method {RGPOT_XTB_METHOD_GFN2}

Definition at line 11 of file XTBEngineLoader.h.

{RGPOT_XTB_METHOD_GFN2}; // RGPOT_XTB_METHOD_*

uhf

int XTBEngineOptions::uhf {0}

Definition at line 16 of file XTBEngineLoader.h.

{0};

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

• /home/runner/work/eOn/eOn/include/eon/potentials/Rgpot/XTBEngineLoader.h