#include <Parameters.h>

Public Attributes
std::string	backend {"nwchemc"}
	"nwchemc", "cpmdc", "metatomic", or "xtb"
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 129 of file Parameters.h.

Member Data Documentation

◆ backend

std::string eonc::Parameters::rgpot_options_t::backend {"nwchemc"}

"nwchemc", "cpmdc", "metatomic", or "xtb"

Definition at line 131 of file Parameters.h.

131{"nwchemc"};

◆ basis

std::string eonc::Parameters::rgpot_options_t::basis {"sto-3g"}

Definition at line 132 of file Parameters.h.

132{"sto-3g"};

◆ charge

int eonc::Parameters::rgpot_options_t::charge {0}

Definition at line 137 of file Parameters.h.

137{0};

◆ check_consistency

bool eonc::Parameters::rgpot_options_t::check_consistency {false}

Definition at line 151 of file Parameters.h.

151{false};

◆ cutoff_ry

double eonc::Parameters::rgpot_options_t::cutoff_ry {70.0}

Definition at line 136 of file Parameters.h.

136{70.0};

◆ device

std::string eonc::Parameters::rgpot_options_t::device {"cpu"}

Definition at line 148 of file Parameters.h.

148{"cpu"};

◆ engine_library

std::string eonc::Parameters::rgpot_options_t::engine_library {}

Definition at line 140 of file Parameters.h.

140{};

◆ engine_path

std::string eonc::Parameters::rgpot_options_t::engine_path {}

Definition at line 139 of file Parameters.h.

139{};

◆ engine_root

std::string eonc::Parameters::rgpot_options_t::engine_root {}

Definition at line 141 of file Parameters.h.

141{};

◆ extensions_directory

std::string eonc::Parameters::rgpot_options_t::extensions_directory {}

Definition at line 150 of file Parameters.h.

150{};

◆ functional

std::string eonc::Parameters::rgpot_options_t::functional {"BLYP"}

Definition at line 135 of file Parameters.h.

135{"BLYP"};

◆ input_block

std::string eonc::Parameters::rgpot_options_t::input_block {}

Definition at line 145 of file Parameters.h.

145{};

◆ length_unit

std::string eonc::Parameters::rgpot_options_t::length_unit {"angstrom"}

Definition at line 149 of file Parameters.h.

149{"angstrom"};

◆ memory_mb

int eonc::Parameters::rgpot_options_t::memory_mb {0}

Definition at line 143 of file Parameters.h.

143{0};

◆ model_path

std::string eonc::Parameters::rgpot_options_t::model_path {}

Definition at line 147 of file Parameters.h.

147{};

◆ multiplicity

int eonc::Parameters::rgpot_options_t::multiplicity {1}

Definition at line 138 of file Parameters.h.

138{1};

◆ scf_type

std::string eonc::Parameters::rgpot_options_t::scf_type {"rhf"}

Definition at line 134 of file Parameters.h.

134{"rhf"};

◆ scratch_dir

std::string eonc::Parameters::rgpot_options_t::scratch_dir {}

Definition at line 144 of file Parameters.h.

144{};

◆ theory

std::string eonc::Parameters::rgpot_options_t::theory {"scf"}

Definition at line 133 of file Parameters.h.

133{"scf"};

◆ title

std::string eonc::Parameters::rgpot_options_t::title {}

Definition at line 142 of file Parameters.h.

142{};

◆ torch_determinism_strict

bool eonc::Parameters::rgpot_options_t::torch_determinism_strict {false}

Definition at line 153 of file Parameters.h.

153{false};

◆ uncertainty_threshold

double eonc::Parameters::rgpot_options_t::uncertainty_threshold {-1.0}

Definition at line 152 of file Parameters.h.

152{-1.0};

◆ xtb_accuracy

double eonc::Parameters::rgpot_options_t::xtb_accuracy {1.0}

Definition at line 156 of file Parameters.h.

156{1.0};

◆ xtb_charge

double eonc::Parameters::rgpot_options_t::xtb_charge {0.0}

Definition at line 159 of file Parameters.h.

159{0.0};

◆ xtb_electronic_temperature

double eonc::Parameters::rgpot_options_t::xtb_electronic_temperature {300.0}

Definition at line 157 of file Parameters.h.

157{300.0};

◆ xtb_max_iterations

int eonc::Parameters::rgpot_options_t::xtb_max_iterations {250}

Definition at line 158 of file Parameters.h.

158{250};

◆ xtb_paramset

std::string eonc::Parameters::rgpot_options_t::xtb_paramset {"GFN2xTB"}

Definition at line 155 of file Parameters.h.

155{"GFN2xTB"};

◆ xtb_uhf

int eonc::Parameters::rgpot_options_t::xtb_uhf {0}

Definition at line 160 of file Parameters.h.

160{0};

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

/home/runner/work/eOn/eOn/include/eon/Parameters.h

Public Attributes