File ElectronicOccupation.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

namespace LcaoUtils

class ElectronicOccupation

#include <ElectronicOccupation.h>

Class to hold information about which molecular orbitals are occupied. TODO: Implement fractional occupation ?

Public Functions

int numberRestrictedElectrons() const

int numberOccupiedRestrictedOrbitals() const

int numberAlphaElectrons() const

int numberBetaElectrons() const

bool isFilledUpFromTheBottom() const

Returns true if the electrons all occupy the lowest orbitals.

bool hasUnpairedRHFElectron() const

bool isRestricted() const

bool isUnrestricted() const

void makeUnrestricted()

From a restricted occupation, transform to an unrestricted occupation.

ElectronicOccupation toUnrestricted() const

const std::vector<int> &getFilledRestrictedOrbitals() const

const std::vector<int> &getFilledAlphaOrbitals() const

const std::vector<int> &getFilledBetaOrbitals() const

void fillLowestRestrictedOrbitalsWithElectrons(int nElectrons)

void fillLowestUnrestrictedOrbitals(int nAlphaElectrons, int nBetaElectrons)

void fillSpecifiedRestrictedOrbitals(std::vector<int> occupiedRestrictedOrbitals)

void fillSpecifiedUnrestrictedOrbitals(std::vector<int> occupiedAlphaOrbitals, std::vector<int> occupiedBetaOrbitals)

Private Functions

void reset()

void checkWhetherFilledFromBottom() const

std::vector<int> generateOccupiedArrayFromNumberOfOccupiedOrbitals(int nOrbitals) const

Private Members

bool restricted_ = false

int nRestrictedElectrons_ = 0

int nAlphaElectrons_ = 0

int nBetaElectrons_ = 0

bool hasUnpairedElectron_ = false

bool specifiedWithNumberElectrons_ = false

bool specifiedWithOrbitals_ = false

std::vector<int> filledRestrictedOrbitals_

std::vector<int> filledAlphaOrbitals_

std::vector<int> filledBetaOrbitals_