Struct ThermoSettings¶

Defined in File thermo.h

Struct Documentation¶

struct ThermoSettings¶

Public Members

std::string input_file¶

double temperature = 298.15¶

double pressure = 1.0¶

double temp_low = 0.0¶

double temp_high = 0.0¶

double temp_step = 0.0¶

double pressure_low = 0.0¶

double pressure_high = 0.0¶

double pressure_step = 0.0¶

std::string concentration = "0"¶

int print_vib = 0¶

int mass_mode = 1¶

int ip_mode = 0¶

std::string low_vib_treatment = "harmonic"¶

double scale_zpe = 1.0¶

double scale_heat = 1.0¶

double scale_entropy = 1.0¶

double scale_cv = 1.0¶

double raise_vib = 100.0¶

double interp_vib = 100.0¶

double imag_real = 0.0¶

double external_energy = 0.0¶

bool output_otm = false¶

bool no_settings = false¶

std::string point_group = ""¶

int prt_level = 1¶

bool hg_entropy = false¶

std::string bav_preset = ""¶

int omp_threads = 0¶

std::vector<std::string> cli_args¶