NAME

       sc::OverlapOrthog - This class computes the orthogonalizing transform for a basis set.

SYNOPSIS

       #include <orthog.h>

       Inherits sc::SavableState.

   Public Types
       enum OrthogMethod { Symmetric =1, Canonical =2, GramSchmidt =3 }
           An enum for the types of orthogonalization.

   Public Member Functions
       OverlapOrthog (OrthogMethod method, const RefSymmSCMatrix &overlap, const Ref< SCMatrixKit
           > &result_kit, double lindep_tolerance, int debug=0)
       OverlapOrthog (StateIn &)
       void save_data_state (StateOut &)
           Save the base classes (with save_data_state) and the members in the same order that
           the StateIn CTOR initializes them.
       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.
       RefSCMatrix basis_to_orthog_basis_inverse ()
           Returns the inverse of the transformation returned by basis_to_orthog_basis.
       RefSCDimension dim ()
       RefSCDimension orthog_dim ()
       int nlindep ()
           Returns the number of linearly dependent functions eliminated from the orthogonal
           basis.

   Additional Inherited Members

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 $O$ in the orthogonal basis is given by $X O X^T$ where $X$ is the return
       value of this function.

   void sc::OverlapOrthog::save_data_state (StateOut &) [virtual]
       Save the base classes (with save_data_state) and the members in the same order that the
       StateIn CTOR initializes them. This must be implemented by the derived class if the class
       has data.

       Reimplemented from sc::SavableState.

Author

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