hsolver_lcao.h

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#ifndef HSOLVERLCAO_H
#define HSOLVERLCAO_H
 
#include "source_estate/elecstate.h"
#include "source_hamilt/hamilt.h"
#include "source_basis/module_ao/parallel_orbitals.h"
 
#include "source_estate/module_charge/charge.h" // mohan add 20251024
#include "source_estate/module_dm/density_matrix.h" // mohan add 20251103
 
namespace hsolver
{
 
template <typename TK, typename Device = base_device::DEVICE_CPU>
class HSolverLCAO
{
  public:
    HSolverLCAO(const Parallel_Orbitals* ParaV_in, std::string method_in) : ParaV(ParaV_in), method(method_in) {};
 
    void solve(hamilt::Hamilt<TK>* pHamilt,
               psi::Psi<TK>& psi,
               elecstate::ElecState* pes,
               elecstate::DensityMatrix<TK, double>& dm, // mohan add 2025-11-03
               Charge &chr, // charge density
               const int nspin,
               const bool skip_charge);
 
  private:
    void hamiltSolvePsiK(hamilt::Hamilt<TK>* hm, psi::Psi<TK>& psi, double* eigenvalue); // for kpar_lcao == 1
 
    void parakSolve(hamilt::Hamilt<TK>* pHamilt, psi::Psi<TK>& psi, elecstate::ElecState* pes, int kpar); // for kpar_lcao > 1
 
    // The solving algorithm using cusolver is different from others, so a separate function is needed
    void parakSolve_cusolver(hamilt::Hamilt<TK>* pHamilt,
                             psi::Psi<TK>& psi,
                             elecstate::ElecState* pes);
 
    const Parallel_Orbitals* ParaV;
    
    const std::string method;
};
 
} // namespace hsolver
 
#endif