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Atomic-orbital Based Ab-initio Computation at UStc
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norm_psi.h
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1
6#ifndef NORM_PSI_H
7#define NORM_PSI_H
8
11
12#include <complex>
13
14namespace module_rt
15{
16#ifdef __MPI
28void norm_psi(const Parallel_Orbitals* pv,
29 const int nband,
30 const int nlocal,
31 const std::complex<double>* Stmp,
32 std::complex<double>* psi_k,
33 std::ofstream& ofs_running,
34 const int print_matrix);
35
37 const int nband,
38 const int nlocal,
39 const ct::Tensor& Stmp,
40 ct::Tensor& psi_k,
41 std::ofstream& ofs_running,
42 const int print_matrix);
43
44template <typename Device>
46 const int nband,
47 const int nlocal,
48 const ct::Tensor& Stmp,
49 ct::Tensor& psi_k,
50 std::ofstream& ofs_running,
51 const int print_matrix);
52
53#endif // __MPI
54} // namespace module_rt
55
56#endif
Definition parallel_orbitals.h:9
A multi-dimensional array of elements of a single data type.
Definition tensor.h:32
void print_matrix(std::ofstream &fp, T *matrix, int &nrow, int &ncol, bool row_first)
Definition diago_lapack_test.cpp:92
Definition band_energy.cpp:11
void norm_psi(const Parallel_Orbitals *pv, const int nband, const int nlocal, const std::complex< double > *Stmp, std::complex< double > *psi_k, std::ofstream &ofs_running, const int print_matrix)
normalize the wave function
Definition norm_psi.cpp:25
void norm_psi_tensor_lapack(const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &Stmp, ct::Tensor &psi_k, std::ofstream &ofs_running, const int print_matrix)
Definition norm_psi.cpp:439
void norm_psi_tensor(const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &Stmp, ct::Tensor &psi_k, std::ofstream &ofs_running, const int print_matrix)
Definition norm_psi.cpp:229