Hex  2.2
Hydrogen-electron collision solver
hldata.h
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31 
32 #ifndef HEX_ECS_HLDATA_H
33 #define HEX_ECS_HLDATA_H
34 
35 // --------------------------------------------------------------------------------- //
36 
37 #include "hex-densematrix.h"
38 
39 // --------------------------------------------------------------------------------- //
40 
50 class HlData
51 {
52  public:
53 
55  void hdflink (const char * file);
56 
58  bool hdfcheck (const char * file = nullptr) const;
59 
61  bool hdfload (const char * file = nullptr);
62 
64  bool hdfsave (const char * file = nullptr) const;
65 
67  cArray readPseudoState (unsigned l, unsigned ichan) const;
68 
70  void drop ();
71 
73  cArray Dl;
74 
76  ColMatrix<Complex> Cl;
77 
79  RowMatrix<Complex> invCl_invsqrtS, invsqrtS_Cl;
80 
82  std::string filename;
83 };
84 
85 // --------------------------------------------------------------------------------- //
86 
87 #endif
cArray readPseudoState(unsigned l, unsigned ichan) const
Read a pseudo bound state.
Definition: hldata.cpp:114
RowMatrix< Complex > invsqrtS_Cl
Definition: hldata.h:79
ColMatrix< Complex > Cl
One-electron hamiltonian eigenvectors.
Definition: hldata.h:76
bool hdfcheck(const char *file=nullptr) const
Check that the file exists and can be opened for reading.
Definition: hldata.cpp:39
void drop()
Release memory.
Definition: hldata.cpp:107
std::string filename
Filename.
Definition: hldata.h:82
One-electron diagonalization data.
Definition: hldata.h:50
RowMatrix< Complex > invCl_invsqrtS
Other combinations, used by KPAPreconditioner only.
Definition: hldata.h:79
cArray Dl
One-electron hamiltonian eigenvalues.
Definition: hldata.h:73
bool hdfload(const char *file=nullptr)
Try to load data from a disk file.
Definition: hldata.cpp:46
void hdflink(const char *file)
Link the structure to a disk file.
Definition: hldata.cpp:34
bool hdfsave(const char *file=nullptr) const
Save data to disk.
Definition: hldata.cpp:80