sc_OverlapOrthog man page

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.

Referenced by lindep_tol().

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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Info

Fri May 6 2016 Version 2.3.1 MPQC