exx_lip.h

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//==========================================================
// AUTHOR : Peize Lin
// DATE : 2015-03-10
//==========================================================
#ifndef EXX_LIP_H
#define EXX_LIP_H
 
#include "source_hamilt/module_xc/exx_info.h"
#include "source_base/macros.h"
#include "source_base/matrix.h"
 
#include <vector>
#include <memory.h>
 
    class K_Vectors;
    class UnitCell;
    class Structure_Factor;
    namespace elecstate{ class ElecState; }
    namespace ModulePW{ class PW_Basis_K; }
    namespace ModulePW{ class PW_Basis; }
    namespace ModuleSymmetry{ class Symmetry; }
    namespace psi
    {
    template <typename T, typename Device>
    class PSIInit;
    }
 
template<typename T, typename Device = base_device::DEVICE_CPU>
class Exx_Lip
{
    using Treal = typename GetTypeReal<T>::type;
public:
    Exx_Lip(const Exx_Info::Exx_Info_Lip& info_in);
    ~Exx_Lip();
 
    const Exx_Info::Exx_Info_Lip& info;
 
    Exx_Lip(const Exx_Info::Exx_Info_Lip& info_in,
            const ModuleSymmetry::Symmetry& symm,
            K_Vectors* kv_ptr_in,
            psi::Psi<T, Device>* psi_local_in,
            psi::Psi<T, Device>* kspw_psi_ptr_in,
            const ModulePW::PW_Basis_K* wfc_basis_in,
            const ModulePW::PW_Basis* rho_basis_in,
            const Structure_Factor& sf,
            const UnitCell* ucell_ptr_in,
            const elecstate::ElecState* pelec_in);
 
    // void cal_exx(const int& nks);
    void cal_exx();
    const std::vector<std::vector<std::vector<T>>>& get_exx_matrix() const
    {
        return this->exx_matrix;
    }
    Treal get_exx_energy() const
    {
        return this->exx_energy;
    }
 
    void write_q_pack() const;
 
    void set_hvec(const int ik, const T* const hvec, const int naos, const int nbands)
    {
        memcpy(&(*this->k_pack->hvec_array)(ik, 0, 0), hvec, sizeof(T) * naos * nbands);
    }
    psi::Psi<T,Device> get_hvec() const
    {
        return *this->k_pack->hvec_array;
    }
 
private:
 
    int gzero_rank_in_pool;
 
    // template<typename T, typename Device = base_device::DEVICE_CPU>
    struct k_package
    {
        K_Vectors* kv_ptr = nullptr;
        // wavefunc* wf_ptr;
        psi::Psi<T, Device>* kspw_psi_ptr = nullptr;  
        psi::Psi<T, Device>* psi_local = nullptr;     
        ModuleBase::matrix wf_wg;
 
        psi::Psi<T, Device>* hvec_array = nullptr;
        const elecstate::ElecState* pelec = nullptr;
    } *k_pack = nullptr, * q_pack = nullptr;
 
    int iq_vecik;
 
    std::vector<std::vector<T>> phi;
    std::vector<std::vector<std::vector<T>>> psi;
    std::vector<Treal> recip_qkg2;
    Treal sum2_factor;
    std::vector<T> b;
    std::vector<T> b0;
    std::vector<T> sum1;
    std::vector<std::vector<T>> sum3;
 
    std::vector<std::vector<std::vector<T>>> exx_matrix;
    Treal exx_energy = 0.0;
 
    void wf_wg_cal();
    void phi_cal(k_package* kq_pack, const int ikq);
    void psi_cal();
    void judge_singularity(const int ik);
    void qkg2_exp(const int ik, const int iq);
    void b_cal(const int ik, int iq, const int ib);
    void sum3_cal(const int iq, const int ib);
    void b_sum(const int iq, const int ib);
    void sum_all(const int ik);
    void exx_energy_cal();
    // void read_q_pack(const ModuleSymmetry::Symmetry& symm,
    //                  const ModulePW::PW_Basis_K* wfc_basis,
    //                  const Structure_Factor& sf);
 
    //2*pi*i
    const T two_pi_i = Treal(ModuleBase::TWO_PI) * T(0.0, 1.0);
public:
    const ModulePW::PW_Basis* rho_basis = nullptr;
    const ModulePW::PW_Basis_K* wfc_basis = nullptr;
 
    const UnitCell* ucell_ptr = nullptr;
};
 
#include "exx_lip.hpp"
 
#endif