This class computes the orthogonalizing transform for a basis set. More...

#include <chemistry/qc/basis/orthog.h>

Inheritance diagram for sc::OverlapOrthog:

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() .
RefSymmSCMatrix	overlap_inverse ()
	Return an $S^{-1}$.
RefSCDimension	dim ()
RefSCDimension	orthog_dim ()
int	nlindep ()
	Returns the number of linearly dependent functions eliminated from the orthogonal basis.
Static Public Member Functions
static OrthogMethod	default_orthog_method ()
	default is to use Symmetric orthogonalization
static double	default_lindep_tol ()
	default orthog threshold is 1e-8

Detailed Description

This class computes the orthogonalizing transform for a basis set.

Constructor & Destructor Documentation

sc::OverlapOrthog::OverlapOrthog	(	OrthogMethod	method,
		const RefSymmSCMatrix &	overlap,
		const Ref< SCMatrixKit > &	result_kit,
		double	lindep_tolerance,
		int	debug = `0`
	)

Parameters:

lindep_tolerance If non-negative, this specifies the degree of linear dependence tolerated in the result. The precise definition is method-dependent. For symmetric/canonical methods this specifies the condition number of the truncated metric. If negative and method is symmetric/canonical, std::floor(-lindep_tolerance) specifies the number of linearly-dependent basis functions to be removed.

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.

The row dimension is the orthogonal basis dimension and the column dimension is the given basis dimension.

This matrix can be used to transform operators from the given basis to the orthogonal basis and to transform functions from the orthogonal basis to the given basis. An operator in the orthogonal basis is obtained by $ X O_bas X^T$ , where $X$ is the return value of this function and $ O_bas $ is the operator in the given basis. A function in the given basis is obtained by $ X^T F_obas $ , where $ F_obas $ is the function in the orthogonal basis.

RefSCMatrix sc::OverlapOrthog::basis_to_orthog_basis_inverse ( )

Returns the inverse of the transformation returned by basis_to_orthog_basis() .

The column dimension is the orthogonal basis dimension and the row dimension is the given basis dimension.

This matrix can be used to transform operators from the orthogonal basis to the given basis and to transform functions from the orthogonal basis to the given basis. An operator in the given basis is obtained by $X O_obas X^T$ , where $X$ is the return value of this function and $ O_obas $ is the operator in the orthogonal basis. A function in the orthogonal basis is obtained by $ X^T F_bas $ , where $ F_bas $ is the function in the given basis.

RefSymmSCMatrix sc::OverlapOrthog::overlap_inverse ( )

Return an $S^{-1}$.

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.

The documentation for this class was generated from the following file:

src/lib/chemistry/qc/basis/orthog.h

Public Types

Public Member Functions

Static Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation