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eonc::xtb_options_t Struct Reference

#include <ParametersOptions.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 87 of file ParametersOptions.h.

Member Data Documentation

◆ acc

double eonc::xtb_options_t::acc {1.0}

Definition at line 91 of file ParametersOptions.h.

91{1.0};

◆ charge

double eonc::xtb_options_t::charge {0.0}

Definition at line 92 of file ParametersOptions.h.

92{0.0};

◆ elec_temperature

double eonc::xtb_options_t::elec_temperature {0.0}

Definition at line 89 of file ParametersOptions.h.

89{0.0};

◆ maxiter

size_t eonc::xtb_options_t::maxiter {250}

Definition at line 90 of file ParametersOptions.h.

90{250};

◆ paramset

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

Definition at line 88 of file ParametersOptions.h.

88{"GFNFF"};

◆ uhf

int eonc::xtb_options_t::uhf {0}

Definition at line 93 of file ParametersOptions.h.

93{0};
The documentation for this struct was generated from the following file: