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.

Detailed Description

This class computes the orthogonalizing transform for a basis set.

Member Function Documentation

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.
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.

Author

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