File DensityMatrixGenerator.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 DensityMatrixGenerator

#include <DensityMatrixGenerator.h>

Class to convert an electronic occupation and the corresponding molecular orbitals to a density matrix.

Public Static Functions

static DensityMatrix generate(const ElectronicOccupation &occupation, const MolecularOrbitals &molecularOrbitals)¶

static Eigen::MatrixXd generateEnergyWeighted(const ElectronicOccupation &occupation, const MolecularOrbitals &molecularOrbitals, const SingleParticleEnergies &orbitalEnergies)¶