upsi.h

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#ifndef UPSI_H
#define UPSI_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 upsi(const Parallel_Orbitals* pv,
          const int nband,
          const int nlocal,
          const std::complex<double>* U_operator,
          const std::complex<double>* psi_k_laststep,
          std::complex<double>* psi_k,
          std::ofstream& ofs_running,
          const int print_matrix);
 
void upsi_tensor(const Parallel_Orbitals* pv,
                 const int nband,
                 const int nlocal,
                 const ct::Tensor& U_operator,
                 const ct::Tensor& psi_k_laststep,
                 ct::Tensor& psi_k,
                 std::ofstream& ofs_running,
                 const int print_matrix,
                 CublasMpResources& cublas_res);
 
template <typename Device>
void upsi_tensor_lapack(const Parallel_Orbitals* pv,
                        const int nband,
                        const int nlocal,
                        const ct::Tensor& U_operator,
                        const ct::Tensor& psi_k_laststep,
                        ct::Tensor& psi_k,
                        std::ofstream& ofs_running,
                        const int print_matrix);
 
#endif // __MPI
} // namespace module_rt
 
#endif