gint_k.h

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#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_MODULE_GINT_GINT_K_H
#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_MODULE_GINT_GINT_K_H
 
#include "gint.h"
#include "grid_technique.h"
#include "source_basis/module_ao/ORB_atomic_lm.h"
#include "source_estate/module_charge/charge.h"
#include "source_lcao/LCAO_HS_arrays.hpp"
 
// add by jingan for map<> in 2021-12-2, will be deleted in the future
#include "source_base/abfs-vector3_order.h"
 
class Gint_k : public Gint {
  public:
    Gint_k& operator=(Gint_k&& rhs);
 
    //------------------------------------------------------
    // in gint_k_pvpr.cpp
    //------------------------------------------------------
    // pvpR and reset_spin/get_spin : auxilliary methods
    // for calculating hamiltonian
 
    // allocate the <phi_0 | V | dphi_R> matrix element.
    void allocate_pvdpR();
    // destroy the temporary <phi_0 | V | dphi_R> matrix element.
    void destroy_pvdpR();
 
    void transfer_pvpR(hamilt::HContainer<double>* hR, const UnitCell* ucell_in, const Grid_Driver* gd);
    void transfer_pvpR(hamilt::HContainer<std::complex<double>>* hR, const UnitCell* ucell_in, const Grid_Driver* gd);
 
    //------------------------------------------------------
    // in gint_k_env.cpp
    //------------------------------------------------------
    // calculate the envelop function via grid integrals
    void cal_env_k(int ik,
                   const std::complex<double>* psi_k,
                   double* rho,
                   const std::vector<ModuleBase::Vector3<double>>& kvec_c,
                   const std::vector<ModuleBase::Vector3<double>>& kvec_d,
                   const UnitCell& ucell);
 
    //------------------------------------------------------
    // in gint_k_sparse1.cpp
    //------------------------------------------------------
    // similar to the above 3, just for the derivative
    void distribute_pvdpR_sparseMatrix(
        const int current_spin,
        const int dim,
        const double& sparse_threshold,
        const std::map<Abfs::Vector3_Order<int>,
                       std::map<size_t, std::map<size_t, double>>>&
            pvdpR_sparseMatrix,
        LCAO_HS_Arrays& HS_Arrays,
        const Parallel_Orbitals* pv);
 
    void distribute_pvdpR_soc_sparseMatrix(
        const int dim,
        const double& sparse_threshold,
        const std::map<
            Abfs::Vector3_Order<int>,
            std::map<size_t, std::map<size_t, std::complex<double>>>>&
            pvdpR_soc_sparseMatrix,
        LCAO_HS_Arrays& HS_Arrays,
        const Parallel_Orbitals* pv);
 
    void cal_dvlocal_R_sparseMatrix(const int& current_spin,
                                    const double& sparse_threshold,
                                    LCAO_HS_Arrays& HS_Arrays,
                                    const Parallel_Orbitals* pv,
                                    const UnitCell& ucell,
                                    const Grid_Driver& gdriver);
 
  private:
    //----------------------------
    // key variable
    //----------------------------
};
 
#endif