meanfield.h

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#ifndef MEANFIELD_H
#define MEANFIELD_H
 
#include <vector>
#include <map>
#include "matrix.h"
#include "complexmatrix.h"
#include "vector3_order.h"
 
 
class MeanField
{
    private:
        int n_spins;
        int n_aos;
        int n_bands;
        int n_kpoints;
        std::vector<matrix> eskb;
        std::vector<matrix> wg;
        std::vector<std::vector<ComplexMatrix>> wfc;
        double efermi;
        void resize(int ns, int nk, int nb, int nao);
    public:
        MeanField():
            n_spins(0), n_aos(0), n_bands(0), n_kpoints(0)
            {};
        MeanField(int ns, int nk, int nb, int nao);
        ~MeanField() {};
        void set(int ns, int nk, int nb, int nao);
        MeanField(const MeanField &);
        inline int get_n_bands() const { return n_bands; }
        inline int get_n_spins() const { return n_spins; }
        inline int get_n_kpoints() const { return n_kpoints; }
        inline int get_n_aos() const { return n_aos; }
        inline double & get_efermi() { return efermi; }
        inline const double & get_efermi() const { return efermi; }
        std::vector<matrix> & get_eigenvals() { return eskb; }
        const std::vector<matrix> & get_eigenvals() const { return eskb; }
        std::vector<matrix> & get_weight() { return wg; }
        const std::vector<matrix> & get_weight() const { return wg; }
        ComplexMatrix get_dmat_cplx(int ispin, int ikpt) const;
        ComplexMatrix get_dmat_cplx_R(int ispin, const std::vector<Vector3_Order<double>>& kfrac_list, const Vector3_Order<int>& R) const;
        std::vector<std::vector<ComplexMatrix>> & get_eigenvectors() { return wfc; }
        const std::vector<std::vector<ComplexMatrix>> & get_eigenvectors() const { return wfc; }
        double get_E_min_max(double &emin, double &emax);
        double get_band_gap();
        std::map<double, std::map<Vector3_Order<int>, ComplexMatrix>> get_gf_cplx_imagtimes_Rs(int ispin, const std::vector<Vector3_Order<double>>& kfrac_list, std::vector<double> imagtimes, const std::vector<Vector3_Order<int>>& Rs) const;
        std::map<double, std::map<Vector3_Order<int>, matrix>> get_gf_real_imagtimes_Rs(int ispin, const std::vector<Vector3_Order<double>>& kfrac_list, std::vector<double> imagtimes, const std::vector<Vector3_Order<int>>& Rs) const;
        void allredue_wfc_isk();
};
 
extern MeanField meanfield;
 
#endif // ! MEANFIELD_H