#include <Purification.h>
Inheritance diagram for mat::Purification< Treal, Tmatrix, TdebugPolicy >:
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 > ¤tStep) |
Protected Attributes | |
Tmatrix & | X |
Tmatrix | X2 |
normType const | normTruncation |
normType const | normXmX2 |
PuriInfo< Treal, VectorType, TdebugPolicy > & | info |
int | niter |
typedef Tmatrix::VectorType mat::Purification< Treal, Tmatrix, TdebugPolicy >::VectorType |
mat::Purification< Treal, Tmatrix, TdebugPolicy >::Purification | ( | Tmatrix & | M, | |
normType const | normXmX2, | |||
PuriInfo< Treal, VectorType, TdebugPolicy > & | info | |||
) |
Constructor.
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. |
void mat::Purification< Treal, Tmatrix, TdebugPolicy >::purify | ( | ) |
void mat::Purification< Treal, Tmatrix, TdebugPolicy >::step | ( | ) |
void mat::Purification< Treal, Tmatrix, TdebugPolicy >::stepComputeInfo | ( | PuriStepInfo< Treal, VectorType, TdebugPolicy > & | currentStep | ) | [protected] |
PuriInfo<Treal, VectorType, TdebugPolicy>& mat::Purification< Treal, Tmatrix, TdebugPolicy >::info [protected] |
int mat::Purification< Treal, Tmatrix, TdebugPolicy >::niter [protected] |
normType const mat::Purification< Treal, Tmatrix, TdebugPolicy >::normTruncation [protected] |
normType const mat::Purification< Treal, Tmatrix, TdebugPolicy >::normXmX2 [protected] |
Tmatrix& mat::Purification< Treal, Tmatrix, TdebugPolicy >::X [protected] |
Tmatrix mat::Purification< Treal, Tmatrix, TdebugPolicy >::X2 [protected] |