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Parameters::xtb_options_t Struct Reference

#include <Parameters.h>

Public Attributes

std::string paramset {"GFNFF"}
double elec_temperature {0.0}
size_t maxiter {250}
double acc {1.0}
double charge {0.0}
int uhf {0}

Detailed Description

Definition at line 101 of file Parameters.h.

Member Data Documentation

◆ acc

double eonc::Parameters::xtb_options_t::acc {1.0}

Definition at line 105 of file Parameters.h.

105{1.0};

◆ charge

double eonc::Parameters::xtb_options_t::charge {0.0}

Definition at line 106 of file Parameters.h.

106{0.0};

◆ elec_temperature

double eonc::Parameters::xtb_options_t::elec_temperature {0.0}

Definition at line 103 of file Parameters.h.

103{0.0};

◆ maxiter

size_t eonc::Parameters::xtb_options_t::maxiter {250}

Definition at line 104 of file Parameters.h.

104{250};

◆ paramset

std::string eonc::Parameters::xtb_options_t::paramset {"GFNFF"}

Definition at line 102 of file Parameters.h.

102{"GFNFF"};

◆ uhf

int eonc::Parameters::xtb_options_t::uhf {0}

Definition at line 107 of file Parameters.h.

107{0};
The documentation for this struct was generated from the following file: