File fock_simple.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 Fock_Simple : public Scine::Utils::SCFModifier

Public Functions

void onFockCalculated()

void initialize()

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

void setDamping(double damping)

void addMatrices(const Eigen::MatrixXd &F)

Private Functions

const Eigen::MatrixXd &extrapolate()

Private Members

bool initialized = {false}

double damping_ = {0.8}

int nAOs_

int index_

std::vector<Eigen::MatrixXd> fockMatrices