band_energy.h

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#ifndef BANDENERGY_H
#define BANDENERGY_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 compute_ekb(const Parallel_Orbitals* pv,
                 const int nband,
                 const int nlocal,
                 const std::complex<double>* Htmp,
                 const std::complex<double>* psi_k,
                 double* ekb,
                 std::ofstream& ofs_running);
 
void compute_ekb_tensor(const Parallel_Orbitals* pv,
                        const int nband,
                        const int nlocal,
                        const ct::Tensor& Htmp,
                        const ct::Tensor& psi_k,
                        ct::Tensor& ekb,
                        std::ofstream& ofs_running,
                        CublasMpResources& cublas_res);
 
template <typename Device>
void compute_ekb_tensor_lapack(const Parallel_Orbitals* pv,
                               const int nband,
                               const int nlocal,
                               const ct::Tensor& Htmp,
                               const ct::Tensor& psi_k,
                               ct::Tensor& ekb,
                               std::ofstream& ofs_running);
#endif // __MPI
} // namespace module_rt
#endif