dspin_lcao.h

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#ifndef DELTA_SPIN_LCAO_H
#define DELTA_SPIN_LCAO_H
 
#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_lcao/module_operator_lcao/operator_lcao.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
#include <unordered_map>
 
namespace hamilt
{
 
#ifndef __DELTASPINTEMPLATE
#define __DELTASPINTEMPLATE
 
template <class T>
class DeltaSpin : public T
{
};
 
#endif
 
template <typename TK, typename TR>
class DeltaSpin<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
{
  public:
    DeltaSpin<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);
    ~DeltaSpin<OperatorLCAO<TK, TR>>();
 
    virtual void contributeHR() override;
 
    std::vector<double> cal_moment(const HContainer<double>* dmR, const std::vector<ModuleBase::Vector3<int>>& constrain);
 
    void update_lambda()
    {
        for(int is=0;is<this->spin_num;is++)
        {
            this->update_lambda_[is] = true;
        }
    }
 
    void cal_force_stress(const bool cal_force,
                          const bool cal_stress,
                          const HContainer<double>* dmR,
                          ModuleBase::matrix& force,
                          ModuleBase::matrix& stress);
 
  private:
    const UnitCell* ucell = nullptr;
 
    const Grid_Driver* gridD = nullptr;
 
    const Parallel_Orbitals* paraV = nullptr;
 
    hamilt::HContainer<TR>* HR = nullptr;
 
    const TwoCenterIntegrator* intor_ = nullptr;
 
    std::vector<double> orb_cutoff_;
 
    int nspin = 0;
 
    void cal_HR_IJR(const int& iat1,
                    const int& iat2,
                    const std::unordered_map<int, std::vector<double>>& nlm1_all,
                    const std::unordered_map<int, std::vector<double>>& nlm2_all,
                    TR* data_pointer);
 
    void cal_pre_HR();
 
    void cal_constraint_atom_list(const std::vector<ModuleBase::Vector3<int>>& constraints);
 
    void cal_moment_IJR(const double* dmR, 
                        const TR* hr, 
                        const int row_size,
                        const int col_size,
                        double* moment);
 
    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 hamilt::BaseMatrix<double>* dmR_pointer,
                       const ModuleBase::Vector3<double>& lambda,
                       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 hamilt::BaseMatrix<double>* dmR_pointer,
                        const ModuleBase::Vector3<double>& lambda,
                        const int nspin,
                        const ModuleBase::Vector3<double>& dis1,
                        const ModuleBase::Vector3<double>& dis2,
                        double* stress);
 
    void pre_coeff_array(const std::vector<TR>& coeff, const int row_size, const int col_size);
 
    std::vector<bool> constraint_atom_list;
    std::vector<hamilt::HContainer<TR>*> pre_hr;
 
    std::vector<double> tmp_dmr_memory;
    std::vector<TR> tmp_coeff_array;
    std::vector<double> lambda_save;
 
    bool initialized = false;
    int spin_num = 1;
    std::vector<bool> update_lambda_;
};
 
}
 
#endif