dftu_lcao.h

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#ifndef DFTPLUSU_H
#define DFTPLUSU_H
#include "dftu.hpp"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_basis/module_nao/two_center_integrator.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_cell/unitcell.h"
#include "source_estate/module_dm/density_matrix.h"
#include "source_lcao/module_operator_lcao/operator_lcao.h"
#include "source_lcao/module_dftu/dftu.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
 
#include <unordered_map>
 
namespace hamilt
{
 
template <typename TK, typename TR>
class DFTU<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
{
  public:
    DFTU<OperatorLCAO<TK, TR>>(HS_Matrix_K<TK>* hsk_in,
                               const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
                               hamilt::HContainer<TR>* hR_in,
                               const UnitCell& ucell_in,
                               const Grid_Driver* gridD_in,
                               const TwoCenterIntegrator* intor,
                               const std::vector<double>& orb_cutoff,
                               ModuleDFTU::DFTU* dftu_in);
    ~DFTU<OperatorLCAO<TK, TR>>();
 
    virtual void contributeHR() override;
 
    void cal_force_stress(const bool cal_force,
                          const bool cal_stress,
                          ModuleBase::matrix& force,
                          ModuleBase::matrix& stress);
 
  private:
    const UnitCell* ucell = nullptr;
 
    ModuleDFTU::DFTU* dftu = nullptr;
 
    hamilt::HContainer<TR>* HR = nullptr;
 
    const TwoCenterIntegrator* intor_ = nullptr;
 
    std::vector<double> orb_cutoff_;
 
    int nspin = 0;
 
    void initialize_HR(const Grid_Driver* gridD_in);
 
    void cal_nlm_all(const Parallel_Orbitals* paraV);
 
    void cal_occ(const int& iat1,
                 const int& iat2,
                 const Parallel_Orbitals* paraV,
                 const std::unordered_map<int, std::vector<double>>& nlm1_all,
                 const std::unordered_map<int, std::vector<double>>& nlm2_all,
                 const double* data_pointer,
                 std::vector<double>& occupations);
 
    void transfer_vu(std::vector<double>& vu_tmp, std::vector<TR>& vu);
    void cal_v_of_u(const std::vector<double>& occ, const int m_size, const double u_value, double* vu, double& eu);
 
    void cal_HR_IJR(const int& iat1,
                    const int& iat2,
                    const Parallel_Orbitals* paraV,
                    const std::unordered_map<int, std::vector<double>>& nlm1_all,
                    const std::unordered_map<int, std::vector<double>>& nlm2_all,
                    const std::vector<TR>& vu_in,
                    TR* data_pointer);
 
    void cal_force_IJR(const int& iat1,
                       const int& iat2,
                       const Parallel_Orbitals* paraV,
                       const std::unordered_map<int, std::vector<double>>& nlm1_all,
                       const std::unordered_map<int, std::vector<double>>& nlm2_all,
                       const std::vector<double>& vu_in,
                       const hamilt::BaseMatrix<double>** dmR_pointer,
                       const int nspin,
                       double* force1,
                       double* force2);
    void cal_stress_IJR(const int& iat1,
                        const int& iat2,
                        const Parallel_Orbitals* paraV,
                        const std::unordered_map<int, std::vector<double>>& nlm1_all,
                        const std::unordered_map<int, std::vector<double>>& nlm2_all,
                        const std::vector<double>& vu_in,
                        const hamilt::BaseMatrix<double>** dmR_pointer,
                        const int nspin,
                        const ModuleBase::Vector3<double>& dis1,
                        const ModuleBase::Vector3<double>& dis2,
                        double* stress);
 
    std::vector<AdjacentAtomInfo> adjs_all;
    bool precal_nlm_done = false;
    std::vector<std::vector<std::unordered_map<int, std::vector<double>>>> nlm_tot;
};
 
} // namespace hamilt
#endif