#include <orthog.h>
Inheritance diagram for sc::OverlapOrthog:
Public Types | |
enum | OrthogMethod { Symmetric = 1, Canonical = 2, GramSchmidt = 3 } |
An enum for the types of orthogonalization. | |
Public Methods | |
OverlapOrthog (OrthogMethod method, const RefSymmSCMatrix &overlap, const Ref< SCMatrixKit > &result_kit, double lindep_tolerance, int debug=0) | |
void | reinit (OrthogMethod method, const RefSymmSCMatrix &overlap, const Ref< SCMatrixKit > &result_kit, double lindep_tolerance, int debug=0) |
double | min_orthog_res () const |
double | max_orthog_res () const |
Ref< OverlapOrthog > | copy () const |
OrthogMethod | orthog_method () const |
Returns the orthogonalization method. | |
double | lindep_tol () const |
Returns the tolerance for linear dependencies. | |
RefSCMatrix | basis_to_orthog_basis () |
Returns a matrix which does the requested transform from a basis to an orthogonal basis. More... | |
RefSCMatrix | basis_to_orthog_basis_inverse () |
Returns the inverse of the transformation returned by basis_to_orthog_basis. | |
RefSCDimension | dim () |
RefSCDimension | orthog_dim () |
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Returns a matrix which does the requested transform from a basis to an orthogonal basis.
This could be either the symmetric or canonical orthogonalization matrix. The row dimension is the basis dimension and the column dimension is orthogonal basis dimension. An operator |