Psi4
orthog.h
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28 
29 #ifndef ORTHOG_H
30 #define ORTHOG_H
31 
32 #include "typedefs.h"
34 
35 namespace psi {
36 
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, Vector& isqrt_eigval, Vector& sqrt_eigval);
76  void compute_gs_orthog();
77  void compute_orthog_trans();
78 
80 
81  public:
82  OverlapOrthog(OrthogMethod method, SharedMatrix overlap, double lindep_tolerance, int debug = 0);
83 
84  double min_orthog_res() const { return min_orthog_res_; }
85  double max_orthog_res() const { return max_orthog_res_; }
86 
88 
89  double lindep_tol() const { return lindep_tol_; }
90 
101 
106 
109 
110  Dimension dim();
112 
113  int nlindep();
114 };
115 
116 } // namespace psi
117 
118 #endif // ORTHOG_H
void compute_gs_orthog()
Definition: orthog.cc:186
void compute_orthog_trans()
Definition: orthog.cc:188
double min_orthog_res() const
Definition: orthog.h:84
double max_orthog_res_
Definition: orthog.h:70
void overlap(int C_irr, int current)
Definition: cc/cceom/overlap.cc:50
double lindep_tol() const
Definition: orthog.h:89
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:207
Dimension orthog_dim_
Definition: orthog.h:46
SharedMatrix orthog_trans_
Definition: orthog.h:58
void compute_canonical_orthog()
Definition: orthog.cc:168
Definition: orthog.h:37
int debug_
Definition: orthog.h:43
Definition: dimension.h:40
Makes using matrices just a little easier.
Definition: libmints/matrix.h:59
OrthogMethod orthog_method() const
Definition: orthog.h:87
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
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:49
void compute_overlap_eig(Matrix &overlap_eigvec, Vector &isqrt_eigval, Vector &sqrt_eigval)
Definition: orthog.cc:59
double max_orthog_res() const
Definition: orthog.h:85
double min_orthog_res_
Definition: orthog.h:69
int nlindep()
Definition: orthog.cc:227
Definition: orthog.h:40
Definition: orthog.h:40
Definition: orthog.h:40
Dimension dim_
Definition: orthog.h:45
Dimension dim()
Definition: orthog.cc:219
SharedMatrix basis_to_orthog_basis_inverse()
Definition: orthog.cc:213
Dimension orthog_dim()
Definition: orthog.cc:221
Definition: vector.h:48
SharedMatrix overlap_
Definition: orthog.h:79
void compute_symmetric_orthog()
Definition: orthog.cc:144