Psi4
orthog.h
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27 
28 #ifndef ORTHOG_H
29 #define ORTHOG_H
30 
31 #include "typedefs.h"
33 
34 namespace psi {
35 
37 {
38 public:
41 
42 private:
43  int debug_;
44 
47 
52  double lindep_tol_;
54  int nlindep_;
57  // The orthogonalization matrices
60 
62 
72 
73  void compute_overlap_eig(Matrix& overlap_eigvec,
74  Vector& isqrt_eigval,
75  Vector& sqrt_eigval);
78  void compute_gs_orthog();
79  void compute_orthog_trans();
80 
82 
83 public:
86  double lindep_tolerance,
87  int debug = 0);
88 
89  double min_orthog_res() const { return min_orthog_res_; }
90  double max_orthog_res() const { return max_orthog_res_; }
91 
93 
94  double lindep_tol() const { return lindep_tol_; }
95 
106 
111 
114 
115  Dimension dim();
117 
118  int nlindep();
119 };
120 
121 } // namespace psi
122 
123 #endif // ORTHOG_H
void compute_gs_orthog()
Definition: orthog.cc:203
void compute_orthog_trans()
Definition: orthog.cc:208
double min_orthog_res() const
Definition: orthog.h:89
double max_orthog_res_
Definition: orthog.h:70
double lindep_tol() const
Definition: orthog.h:94
OrthogMethod orthog_method_
The orthogonalization method.
Definition: orthog.h:56
int nlindep_
The number of linearly dependent functions.
Definition: orthog.h:54
OverlapOrthog(OrthogMethod method, SharedMatrix overlap, double lindep_tolerance, int debug=0)
Definition: orthog.cc:49
SharedMatrix basis_to_orthog_basis()
Definition: orthog.cc:228
Dimension orthog_dim_
Definition: orthog.h:46
SharedMatrix orthog_trans_
Definition: orthog.h:58
void compute_canonical_orthog()
Definition: orthog.cc:182
Definition: orthog.h:36
int debug_
Definition: orthog.h:43
Definition: dimension.h:39
Makes using matrices just a little easier.
Definition: libmints/matrix.h:71
OrthogMethod orthog_method() const
Definition: orthog.h:92
OrthogMethod
An enum for the types of orthogonalization.
Definition: orthog.h:40
double lindep_tol_
Definition: orthog.h:52
SharedMatrix overlap_inverse()
Return an $S^{-1}$.
SharedMatrix orthog_trans_inverse_
Definition: orthog.h:59
void overlap(int C_irr, int current)
Definition: cceom/overlap.cc:48
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:50
void compute_overlap_eig(Matrix &overlap_eigvec, Vector &isqrt_eigval, Vector &sqrt_eigval)
Definition: orthog.cc:63
double max_orthog_res() const
Definition: orthog.h:90
double min_orthog_res_
Definition: orthog.h:69
int nlindep()
Definition: orthog.cc:257
Definition: orthog.h:40
Definition: orthog.h:40
Definition: orthog.h:40
Dimension dim_
Definition: orthog.h:45
Dimension dim()
Definition: orthog.cc:244
SharedMatrix basis_to_orthog_basis_inverse()
Definition: orthog.cc:236
Dimension orthog_dim()
Definition: orthog.cc:249
Definition: vector.h:48
SharedMatrix overlap_
Definition: orthog.h:81
void compute_symmetric_orthog()
Definition: orthog.cc:155