File NDDOElectronicEnergyCalculator.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

namespace Sparrow

namespace nddo

class NDDOElectronicEnergyCalculator : public ElectronicEnergyCalculator

Public Functions

NDDOElectronicEnergyCalculator(const Utils::DensityMatrix &densityMatrix, const FockMatrix &fockCalculator, const bool &unrestrictedCalculationRunning)

double calculateElectronicEnergy()

Private Functions

double restrictedEnergy()

double unrestrictedEnergy()

Private Members

const Utils::DensityMatrix &densityMatrix_

const OneElectronMatrix &oneElectronMatrix_

const TwoElectronMatrix &twoElectronMatrix_

const bool &unrestrictedCalculationRunning_