paramtool/function.h at main · Qianruipku/paramtool · GitHub

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#ifndef FUNCTION_H
#define FUNCTION_H
#include <vector>
#include "molecule.h"
using namespace std;
class FUNC
{
public:
    // convert between different units
    void unitcovert();

private:
    void convertT();

public:
    // calculate md parameters with temperature, density and natom
    void mdparameter();

private:
    // calculate number of ionziation electrons
    void thomas_fermi_ionization(const double density_gm, const double T_eV, const vector<double> &mlist,
                                 const vector<double> &zlist, const vector<double> &nlist, vector<double> &zionlist);
    // calculate melting temperature (eV)
    double thomas_fermi_melting(const double density_gm, const vector<double> &mlist, const vector<double> &zlist, const vector<double> &nlist);
    // calculate fermi energy (0 eV), unit: eV
    double fermi_energy(const double density_e);
    // calculate chemical potential of free electron gas
    // density_e: cm^-3
    double FEG_mu(const double density_e, const double T_eV);
    // estimate ECUT with FEG model
    double FEG_ECUT1(double mu, double T, double thr);
    double FEG_ECUT2(double mu, double T, double thr);
    // get nbands
    int calbands(double ecut_eV, double mu0_eV, double ne0, double ionization);

public:
    // calculate transport coefficients
    void conductivity();

private:
    double coupling_parameter(molecule &mol, const double T_eV, const double density_e);
    double degeneracy_parameter(const double T_eV, const double density_e);

    /**
     * @brief Spitzer-Harm model to calculate electrical and thermal conductivities
     *
     * @param T_eV temperature (eV)
     * @param mu_eV Chemical potential (eV)
     * @param density_e number density of electrons (cm^-3)
     * @param denlist_i number density of ions      (cm^-3)
     * @param zionlist number list of ionized electrons
     * @cite https://journals.aps.org/pr/abstract/10.1103/PhysRev.89.977
     */
    void spitzer(const double T_eV, const double mu_eV, const double density_e,
                 const vector<double> &denlist_i, const vector<double> &zionlist);
    /**
     * @brief Lee-More model to calculate electrical and thermal conductivities
     *
     * @param T_eV temperature (eV)
     * @param mu_eV Chemical potential (eV)
     * @param density_e number density of electrons (cm^-3)
     * @param denlist_i number density of ions      (cm^-3)
     * @param zionlist number list of ionized electrons
     * @cite https://pubs.aip.org/aip/pfl/article/27/5/1273/808240/An-electron-conductivity-model-for-dense-plasmas
     */
    void lee_more(const double T_eV, const double mu_eV, const double density_e,
                  const vector<double> &denlist_i, const vector<double> &zionlist, const double &Tm_eV);
    void Ichimaru(const double T_eV, const double mu_eV, const double density_e,
                  const vector<double> &denlist_i, const vector<double> &zionlist);

public:
    // calculate Cv
    void Cv();

private:
    // calculate the energy of free electron gas
    double FEG_E(const double density_e, const double density_i, const double T_eV, const double mu_eV);

public:
    // read
    double read_density();
    double read_temperature();
    double read_number_of_molecules();
    void read_elemets(vector<double> &mlist, vector<double> &zlist, vector<double> &nlist, vector<double> &zionlist);
};
#endif