File charge_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 Charge_Simple : public Scine::Utils::SCFModifier

Public Functions

void initialize()

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

void setDamping(double damping)

void addVector(const std::vector<double> &q)

const std::vector<double> &extrapolate()

void onIterationStart()

Private Members

double damping_ = {0.8}

bool initialized = {false}

int nAtoms_

int index_

std::vector<std::vector<double>> qVectors