Struct ThermoResult¶

Defined in File calc.h

Struct Documentation¶

struct ThermoResult¶

Per-contribution breakdown of thermodynamic properties.

Stores individual contributions (translational, rotational, vibrational, electronic) as well as totals, avoiding the need for separate computation in display functions.

Public Members

double q_trans = 1.0¶

double U_trans = 0.0¶

double H_trans = 0.0¶

double CV_trans = 0.0¶

double CP_trans = 0.0¶

double S_trans = 0.0¶

double q_rot = 1.0¶

double U_rot = 0.0¶

double CV_rot = 0.0¶

double S_rot = 0.0¶

double qvib_v0 = 1.0¶

double qvib_bot = 1.0¶

double U_vib = 0.0¶

double U_vib_heat = 0.0¶

double ZPE = 0.0¶

double CV_vib = 0.0¶

double S_vib = 0.0¶

double q_ele = 1.0¶

double U_ele = 0.0¶

double CV_ele = 0.0¶

double S_ele = 0.0¶

double corrU = 0.0¶

double corrH = 0.0¶

double corrG = 0.0¶

double S_tot = 0.0¶

double CV_tot = 0.0¶

double CP_tot = 0.0¶

double QV = 0.0¶

double Qbot = 0.0¶