Function calc::ensemble

Function Documentation

void calc::ensemble(SystemData &sys, const std::vector<std::string> &filelist, std::vector<double> &Elist, std::vector<double> &Ulist, std::vector<double> &Hlist, std::vector<double> &Glist, std::vector<double> &Slist, std::vector<double> &CVlist, std::vector<double> &CPlist, std::vector<double> &QVlist, std::vector<double> &Qbotlist)

Perform ensemble averaging calculations across multiple input files.

This function processes multiple molecular geometry files and computes averaged thermodynamic properties using Boltzmann weighting.

Parameters:

  • sys – SystemData structure containing calculation parameters

  • filelist – Vector of input file paths

  • Elist – Vector to store electronic energies for each file

  • Ulist – Vector to store internal energies for each file

  • Hlist – Vector to store enthalpies for each file

  • Glist – Vector to store Gibbs energies for each file

  • Slist – Vector to store entropies for each file

  • CVlist – Vector to store constant volume heat capacities for each file

  • CPlist – Vector to store constant pressure heat capacities for each file

  • QVlist – Vector to store vibrational partition functions for each file

  • Qbotlist – Vector to store bottom partition functions for each file