#include <RGPotEngine.h>

Public Attributes
std::string	backend
std::string	basis {"sto-3g"}
std::string	theory {"scf"}
std::string	scf_type {"rhf"}
std::string	functional {"BLYP"}
double	cutoff_ry {70.0}
int	charge {0}
int	multiplicity {1}
std::string	engine_path
std::string	engine_library
std::string	engine_root
std::string	title
int	memory_mb {0}
std::string	scratch_dir
std::string	input_block
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}
bool	torch_determinism_strict {false}
std::string	xtb_paramset {"GFN2xTB"}
double	xtb_accuracy {1.0}
double	xtb_electronic_temperature {300.0}
int	xtb_max_iterations {250}
double	xtb_charge {0.0}
int	xtb_uhf {0}

Detailed Description

Definition at line 6 of file RGPotEngine.h.

Member Data Documentation

◆ backend

std::string RGPotEngineOptions::backend

Definition at line 7 of file RGPotEngine.h.

◆ basis

std::string RGPotEngineOptions::basis {"sto-3g"}

Definition at line 8 of file RGPotEngine.h.

8{"sto-3g"};

◆ charge

int RGPotEngineOptions::charge {0}

Definition at line 13 of file RGPotEngine.h.

13{0};

◆ check_consistency

bool RGPotEngineOptions::check_consistency {false}

Definition at line 27 of file RGPotEngine.h.

27{false};

◆ cutoff_ry

double RGPotEngineOptions::cutoff_ry {70.0}

Definition at line 12 of file RGPotEngine.h.

12{70.0};

◆ device

std::string RGPotEngineOptions::device {"cpu"}

Definition at line 24 of file RGPotEngine.h.

24{"cpu"};

◆ engine_library

std::string RGPotEngineOptions::engine_library

Definition at line 16 of file RGPotEngine.h.

◆ engine_path

std::string RGPotEngineOptions::engine_path

Definition at line 15 of file RGPotEngine.h.

◆ engine_root

std::string RGPotEngineOptions::engine_root

Definition at line 17 of file RGPotEngine.h.

◆ extensions_directory

std::string RGPotEngineOptions::extensions_directory

Definition at line 26 of file RGPotEngine.h.

◆ functional

std::string RGPotEngineOptions::functional {"BLYP"}

Definition at line 11 of file RGPotEngine.h.

11{"BLYP"};

◆ input_block

std::string RGPotEngineOptions::input_block

Definition at line 21 of file RGPotEngine.h.

◆ length_unit

std::string RGPotEngineOptions::length_unit {"angstrom"}

Definition at line 25 of file RGPotEngine.h.

25{"angstrom"};

◆ memory_mb

int RGPotEngineOptions::memory_mb {0}

Definition at line 19 of file RGPotEngine.h.

19{0};

◆ model_path

std::string RGPotEngineOptions::model_path

Definition at line 23 of file RGPotEngine.h.

◆ multiplicity

int RGPotEngineOptions::multiplicity {1}

Definition at line 14 of file RGPotEngine.h.

14{1};

◆ scf_type

std::string RGPotEngineOptions::scf_type {"rhf"}

Definition at line 10 of file RGPotEngine.h.

10{"rhf"};

◆ scratch_dir

std::string RGPotEngineOptions::scratch_dir

Definition at line 20 of file RGPotEngine.h.

◆ theory

std::string RGPotEngineOptions::theory {"scf"}

Definition at line 9 of file RGPotEngine.h.

9{"scf"};

◆ title

std::string RGPotEngineOptions::title

Definition at line 18 of file RGPotEngine.h.

◆ torch_determinism_strict

bool RGPotEngineOptions::torch_determinism_strict {false}

Definition at line 29 of file RGPotEngine.h.

29{false};

◆ uncertainty_threshold

double RGPotEngineOptions::uncertainty_threshold {-1.0}

Definition at line 28 of file RGPotEngine.h.

28{-1.0};

◆ xtb_accuracy

double RGPotEngineOptions::xtb_accuracy {1.0}

Definition at line 32 of file RGPotEngine.h.

32{1.0};

◆ xtb_charge

double RGPotEngineOptions::xtb_charge {0.0}

Definition at line 35 of file RGPotEngine.h.

35{0.0};

◆ xtb_electronic_temperature

double RGPotEngineOptions::xtb_electronic_temperature {300.0}

Definition at line 33 of file RGPotEngine.h.

33{300.0};

◆ xtb_max_iterations

int RGPotEngineOptions::xtb_max_iterations {250}

Definition at line 34 of file RGPotEngine.h.

34{250};

◆ xtb_paramset

std::string RGPotEngineOptions::xtb_paramset {"GFN2xTB"}

Definition at line 31 of file RGPotEngine.h.

31{"GFN2xTB"}; // GFNFF / GFN0xTB / GFN1xTB / GFN2xTB

◆ xtb_uhf

int RGPotEngineOptions::xtb_uhf {0}

Definition at line 36 of file RGPotEngine.h.

36{0};

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

/home/runner/work/eOn/eOn/include/eon/potentials/Rgpot/RGPotEngine.h

Public Attributes