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sc::OverlapOrthog(3)                 MPQC                 sc::OverlapOrthog(3)


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
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016           sc::OverlapOrthog(3)

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