middle_hamilt.h

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#ifndef MIDDLE_HAMILT_H
#define MIDDLE_HAMILT_H
 
#include "source_base/module_container/ATen/core/tensor.h" // ct::Tensor
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_lcao/module_rt/kernels/cublasmp_context.h"
 
#include <complex>
 
namespace module_rt
{
#ifdef __MPI
void half_Hmatrix(const Parallel_Orbitals* pv,
                  const int nband,
                  const int nlocal,
                  std::complex<double>* Htmp,
                  std::complex<double>* Stmp,
                  const std::complex<double>* H_laststep,
                  const std::complex<double>* S_laststep,
                  std::ofstream& ofs_running,
                  const int print_matrix);
 
void half_Hmatrix_tensor(const Parallel_Orbitals* pv,
                         const int nband,
                         const int nlocal,
                         ct::Tensor& Htmp,
                         ct::Tensor& Stmp,
                         const ct::Tensor& H_laststep,
                         const ct::Tensor& S_laststep,
                         std::ofstream& ofs_running,
                         const int print_matrix,
                         CublasMpResources& cublas_res);
 
template <typename Device>
void half_Hmatrix_tensor_lapack(const Parallel_Orbitals* pv,
                                const int nband,
                                const int nlocal,
                                ct::Tensor& Htmp,
                                ct::Tensor& Stmp,
                                const ct::Tensor& H_laststep,
                                const ct::Tensor& S_laststep,
                                std::ofstream& ofs_running,
                                const int print_matrix);
 
#endif // __MPI
} // namespace module_rt
 
#endif