setup_exx.h

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#ifndef SETUP_EXX_NAO_H
#define SETUP_EXX_NAO_H
 
#include "source_cell/unitcell.h" // use unitcell
#include "source_cell/klist.h" // k points
#include "source_io/module_parameter/input_parameter.h" // Input_para
#include "source_basis/module_ao/parallel_orbitals.h" // parallel orbitals
#include "source_basis/module_ao/ORB_read.h" // orb
#include "source_estate/module_charge/charge_mixing.h" // use charge mixing
 
// for EXX
#ifdef __EXX
#include "source_lcao/module_ri/Exx_LRI_interface.h"
#include "source_lcao/module_ri/Mix_DMk_2D.h"
#endif
 
template <typename TK>
class Exx_NAO
{
    public:
 
    Exx_NAO();
    ~Exx_NAO();
 
#ifdef __EXX
    std::shared_ptr<Exx_LRI_Interface<TK, double>> exd = nullptr;
    std::shared_ptr<Exx_LRI_Interface<TK, std::complex<double>>> exc = nullptr;
#endif
 
    void init();
 
    void before_runner(
            UnitCell& ucell, // unitcell
            K_Vectors &kv, // k points
            const LCAO_Orbitals &orb, // orbital info
            const Parallel_Orbitals &pv, // parallel orbitals
            const Input_para& inp);
 
    void before_scf(
            const UnitCell &ucell, // unitcell
            const K_Vectors &kv,
            const LCAO_Orbitals &orb, // orbital info
            Charge_Mixing* p_chgmix,
            const int istep,
            const Input_para& inp);
 
};
 
 
#endif