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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