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sc::OverlapOrthog Class Reference

This class computes the orthogonalizing transform for a basis set. More...

#include <orthog.h>

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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 ()

Detailed Description

This class computes the orthogonalizing transform for a basis set.


Member Function Documentation

RefSCMatrix sc::OverlapOrthog::basis_to_orthog_basis  
 

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 in the orthogonal basis is given by where is the return value of this function.


The documentation for this class was generated from the following file:
Generated at Wed Apr 28 10:14:20 2004 for MPQC 2.2.2 using the documentation package Doxygen 1.2.14.