File HomoLumoGapCalculator.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 LcaoUtil

class HomoLumoGapException : public exception

Public Functions

HomoLumoGapException(std::string errorMessage)

const char *what() const

Private Members

std::string message_

class HomoLumoGapCalculator

#include <HomoLumoGapCalculator.h>

This class calculates a Homo-Lumo gap, given the single-particle energies and the electronic occupation. In the unrestricted case, puts returns energy difference between the orbitals irrespectively of whether they are alpha- or beta-polarized.

Public Static Functions

static double calculate(const SingleParticleEnergies &energies, const ElectronicOccupation &occupation)

Private Static Functions

static double calculateRestricted(const SingleParticleEnergies &energies, const ElectronicOccupation &occupation)

static double calculateUnrestricted(const SingleParticleEnergies &energies, const ElectronicOccupation &occupation)