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