mat::Purification< Treal, Tmatrix, TdebugPolicy > Class Template Reference

#include <Purification.h>

Inheritance diagram for mat::Purification< Treal, Tmatrix, TdebugPolicy >:

TdebugPolicy List of all members.

Public Types

typedef Tmatrix::VectorType VectorType

Public Member Functions

 Purification (Tmatrix &M, normType const normXmX2, PuriInfo< Treal, VectorType, TdebugPolicy > &info)
 Constructor.
void step ()
void purify ()

Protected Member Functions

void stepComputeInfo (PuriStepInfo< Treal, VectorType, TdebugPolicy > &currentStep)

Protected Attributes

Tmatrix & X
Tmatrix X2
normType const normTruncation
normType const normXmX2
PuriInfo< Treal, VectorType,
TdebugPolicy > & 
info
int niter

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
class mat::Purification< Treal, Tmatrix, TdebugPolicy >


Member Typedef Documentation

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
typedef Tmatrix::VectorType mat::Purification< Treal, Tmatrix, TdebugPolicy >::VectorType


Constructor & Destructor Documentation

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
mat::Purification< Treal, Tmatrix, TdebugPolicy >::Purification ( Tmatrix &  M,
normType const   normXmX2,
PuriInfo< Treal, VectorType, TdebugPolicy > &  info 
)

Constructor.

Parameters:
M  Fock/Kohn-Sham matrix (input) Density matrix (output)
normXmX2  Norm for calculation of norm of X-X2.
info  Purification information object. Works as input with system size (n), number of occupied orbitals (nocc), and number of allowed multiplications. Outputs all kind of information about the purification process, see PuriInfo.h.


Member Function Documentation

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
void mat::Purification< Treal, Tmatrix, TdebugPolicy >::purify (  ) 

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
void mat::Purification< Treal, Tmatrix, TdebugPolicy >::step (  ) 

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
void mat::Purification< Treal, Tmatrix, TdebugPolicy >::stepComputeInfo ( PuriStepInfo< Treal, VectorType, TdebugPolicy > &  currentStep  )  [protected]


Member Data Documentation

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
PuriInfo<Treal, VectorType, TdebugPolicy>& mat::Purification< Treal, Tmatrix, TdebugPolicy >::info [protected]

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
int mat::Purification< Treal, Tmatrix, TdebugPolicy >::niter [protected]

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
normType const mat::Purification< Treal, Tmatrix, TdebugPolicy >::normTruncation [protected]

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
normType const mat::Purification< Treal, Tmatrix, TdebugPolicy >::normXmX2 [protected]

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
Tmatrix& mat::Purification< Treal, Tmatrix, TdebugPolicy >::X [protected]

template<typename Treal, typename Tmatrix, typename TdebugPolicy>
Tmatrix mat::Purification< Treal, Tmatrix, TdebugPolicy >::X2 [protected]


The documentation for this class was generated from the following file:
Generated on Wed Nov 21 09:32:03 2012 for ergo by  doxygen 1.4.7