File FockDiisModifier.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

class FockDiisModifier : public Scine::Utils::SCFModifier

#include <FockDiisModifier.h>

SCFModifier for the DIIS algorithm. This class does not perform directly the DIIS algorithm, it is like an interface between the SCF method and the class for the actual DIIS algorithm.

Public Functions

void onOverlapCalculated()

void onFockCalculated()

void setOrthogonal(bool o)

void initialize()

Initialize the SCF Modifier, to be overridden if necessary by the derived class.

void setSpaceSize(int n)

Private Functions

bool sameNumberOfElectronsInMethodAndInDensityMatrix()

Private Members

FockDiis mixer_

bool initialized = {false}