#include <DiisMixer.hpp>
|
| virtual std::string | getName () |
| | Returns the name of the implenting mixer.
|
| |
| | DiisMixer (Algorithm *algorithm) |
| |
| virtual | ~DiisMixer () |
| |
| virtual void | append (const std::shared_ptr< FockVector< F > > &A, const std::shared_ptr< FockVector< F > > &R) |
| | Appends the given pair (A,R) of FockVectors to the mixer, where R is the residuum when using the amplitudes A. The mixer may use the given amplitudes and residua to provide an estimated amplitude with a lower expected residuum. A and R are not expected to change upon return.
|
| |
| virtual std::shared_ptr< const FockVector< F > > | get () |
| | Returns the current best estimate of the amplitudes according to previously given pairs of amplitudes and residua. Requires one or more previous calls to append. The returned FockVectors must not be changed.
|
| |
| virtual std::shared_ptr< const FockVector< F > > | getResiduum () |
| | Returns the estimated residuum of the current best estimate of the amplitdues according to previously given pairs of amplitudes and residua. Requires one or more previous calls to append. The returned FockVectors must not be changed.
|
| |
| | Mixer (Algorithm *algorithm) |
| |
| virtual | ~Mixer () |
| |
| virtual std::string | getName ()=0 |
| | Returns the name of the implenting mixer.
|
| |
| virtual void | append (const std::shared_ptr< FockVector< F > > &A, const std::shared_ptr< FockVector< F > > &R)=0 |
| | Appends the given pair (A,R) of FockVectors to the mixer, where R is the residuum when using the amplitudes A. The mixer may use the given amplitudes and residua to provide an estimated amplitude with a lower expected residuum. A and R are not expected to change upon return.
|
| |
| virtual std::shared_ptr< const FockVector< F > > | get ()=0 |
| | Returns the current best estimate of the amplitudes according to previously given pairs of amplitudes and residua. Requires one or more previous calls to append. The returned FockVectors must not be changed.
|
| |
| virtual std::shared_ptr< const FockVector< F > > | getResiduum ()=0 |
| | Returns the estimated residuum of the current best estimate of the amplitdues according to previously given pairs of amplitudes and residua. Requires one or more previous calls to append. The returned FockVectors must not be changed.
|
| |
◆ DiisMixer()
template<typename F >
| DiisMixer::DiisMixer |
( |
Algorithm * |
algorithm | ) |
|
◆ ~DiisMixer()
◆ append()
template<typename F >
| void DiisMixer::append |
( |
const std::shared_ptr< FockVector< F > > & |
A, |
|
|
const std::shared_ptr< FockVector< F > > & |
R |
|
) |
| |
|
virtual |
Appends the given pair (A,R) of FockVectors to the mixer, where R is the residuum when using the amplitudes A. The mixer may use the given amplitudes and residua to provide an estimated amplitude with a lower expected residuum. A and R are not expected to change upon return.
Implements sisi4s::Mixer< F >.
◆ get()
Returns the current best estimate of the amplitudes according to previously given pairs of amplitudes and residua. Requires one or more previous calls to append. The returned FockVectors must not be changed.
Implements sisi4s::Mixer< F >.
◆ getName()
◆ getResiduum()
Returns the estimated residuum of the current best estimate of the amplitdues according to previously given pairs of amplitudes and residua. Requires one or more previous calls to append. The returned FockVectors must not be changed.
Implements sisi4s::Mixer< F >.
◆ amplitudes
The amplitudes associated to each residuum in the overlap matrix B.
◆ next
The best estimate for the next amplitudes as returned by get().
◆ nextResiduum
The best estimate for the next residuum as returned by getResiduum().
◆ registrar_
◆ residua
The residua contained in the overlap matrix B.
The documentation for this class was generated from the following files:
Public Member Functions inherited from sisi4s::Mixer< F >