Struct SystemData¶

Defined in File chemsys.h

Struct Documentation¶

struct SystemData¶

Public Members

int ncenter = 0¶

std::vector<Atom> a¶

int ilinear = 0¶

int nfreq = 0¶

std::vector<double> freq¶

std::vector<double> wavenum¶

std::array<std::array<double, 3>, 3> inertmat = {{{0.0}}}¶

std::array<double, 3> inert = {0.0, 0.0, 0.0}¶

double E = 0.0¶

double thermG¶

double totmass = 0.0¶

int spinmult = 0¶

int rotsym = 0¶

int nelevel = 0¶

std::vector<double> elevel¶

std::vector<int> edegen¶

std::string PGnameinit = "?"¶

std::string PGname = "?"¶

std::string concstr = "0"¶

int prtlevel = 1¶

int prtvib = 0¶

LowVibTreatment lowVibTreatment = LowVibTreatment::Grimme ¶

int massmod = 3¶

int outotm = 0¶

int ipmode = 0¶

double T = 298.15¶

double Tlow = 0.0¶

double Thigh = 0.0¶

double Tstep = 0.0¶

double P = 1.0¶

double Plow = 0.0¶

double Phigh = 0.0¶

double Pstep = 0.0¶

double sclZPE = 1.0¶

double sclheat = 1.0¶

double sclS = 1.0¶

double sclCV = 1.0¶

double ravib = 100.0¶

double intpvib = 100.0¶

bool hgEntropy = true¶

BavPreset bavPreset = BavPreset::Grimme ¶

double Bav = 1e-44¶

bool bavUserOverride = false¶

double imagreal = 0.0¶

double Eexter = 0.0¶

int vasp_energy_select = 0¶

ExecutionConfig exec¶: Hardware and OpenMP parallelisation settings.

int inoset = 0¶

bool alive = false¶

std::string inputfile¶

int isys = 2¶