LCAO_deepks_interface.h

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#ifndef LCAO_DEEPKS_INTERFACE_H
#define LCAO_DEEPKS_INTERFACE_H
 
#ifdef __MLALGO
#include "LCAO_deepks.h"
#include "source_lcao/hamilt_lcao.h"
#include "source_base/complexmatrix.h"
#include "source_base/matrix.h"
 
#include <memory>
 
template <typename TK, typename TR>
class LCAO_Deepks_Interface
{
  public:
    LCAO_Deepks_Interface(std::shared_ptr<LCAO_Deepks<TK>> ld_in);
    void out_deepks_labels(const double& etot,
                           const int& nks,
                           const int& nat,
                           const int& nlocal,
                           const ModuleBase::matrix& ekb,
                           const std::vector<ModuleBase::Vector3<double>>& kvec_d,
                           const UnitCell& ucell,
                           const LCAO_Orbitals& orb,
                           const Grid_Driver& GridD,
                           const Parallel_Orbitals* ParaV,
                           const psi::Psi<TK>& psid,
                           const elecstate::DensityMatrix<TK, double>* dm,
                           hamilt::HamiltLCAO<TK, TR>* p_ham,
                           const int& iter,
                           const bool& conv_esolver, 
                           const int rank,
                           std::ostream& ofs_running);
 
  private:
    std::shared_ptr<LCAO_Deepks<TK>> ld;
};
 
#endif
#endif