exx.h

/*
 * @file exx.h
 * @brief utilities for computing exact exchange energies, including orbital and total energies.
 */
#include "meanfield.h"
#include "ri.h"
 
// NOTE: a temporary namespace to avoid redefinition with LibRI
namespace LIBRPA
{
 
class Exx
{
    private:
        const MeanField& mf_;
        const vector<Vector3_Order<double>>& kfrac_list_;
 
        ComplexMatrix get_dmat_cplx_R_global(const int& ispin, const Vector3_Order<int>& R);
        ComplexMatrix extract_dmat_cplx_R_IJblock(const ComplexMatrix& dmat_cplx, const atom_t& I, const atom_t& J);
        void build_dmat_R(const Vector3_Order<int>& R);
        void build_dmat_R(const atom_t& I, const atom_t& J, const Vector3_Order<int>& R);
        void warn_dmat_IJR_nonzero_imag(const ComplexMatrix& dmat_cplx,
                                        const int& ispin, const atom_t& I, const atom_t& J,
                                        const Vector3_Order<int> R);
        void build_exx_orbital_energy_LibRI(const Cs_LRI &Cs,
                                            const vector<Vector3_Order<int>> &Rlist,
                                            const Vector3_Order<int> &R_period,
                                            const atpair_R_mat_t& coul_mat);
    public:
        map<int, atpair_R_mat_t> dmat;
        map<int, map<Vector3_Order<double>, map<atom_t, map<atom_t, shared_ptr<ComplexMatrix>>>>> Hexx;
 
        map<int, map<int, ComplexMatrix>> Hexx_KS;
 
        map<int, map<int, map<int, double>>> Eexx;
 
        Exx(const MeanField& mf, const vector<Vector3_Order<double>> &kfrac_list): mf_(mf), kfrac_list_(kfrac_list) {};
        void build_exx_orbital_energy(const Cs_LRI &Cs,
                                      const vector<Vector3_Order<int>> &Rlist,
                                      const Vector3_Order<int> &R_period,
                                      const atpair_R_mat_t& coul_mat);
};
 
} // namespace LIBRPA