# sc_OverlapOrthog - Man Page

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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