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AvogadroLibs 1.103.0
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This is the complete list of members for BasisSet, including all inherited members.
| Alpha enum value (defined in BasisSet) | BasisSet | |
| BasisSet()=default | BasisSet | |
| Beta enum value (defined in BasisSet) | BasisSet | |
| clone() const =0 | BasisSet | pure virtual |
| electronCount(ElectronType type=Paired) const | BasisSet | |
| ElectronType enum name | BasisSet | |
| homo(ElectronType type=Paired) const | BasisSet | |
| isValid()=0 | BasisSet | pure virtual |
| lumo(ElectronType type=Paired) const | BasisSet | |
| m_electrons | BasisSet | protected |
| m_moEnergy | BasisSet | protected |
| m_molecule | BasisSet | protected |
| m_moOccupancy | BasisSet | protected |
| m_name | BasisSet | protected |
| m_symmetryLabels | BasisSet | protected |
| m_theoryName | BasisSet | protected |
| moEnergy(ElectronType type=Paired) (defined in BasisSet) | BasisSet | |
| moEnergy(ElectronType type=Paired) const (defined in BasisSet) | BasisSet | |
| molecularOrbitalCount(ElectronType type=Paired) const =0 | BasisSet | pure virtual |
| molecule() | BasisSet | |
| molecule() const (defined in BasisSet) | BasisSet | |
| moOccupancy(ElectronType type=Paired) (defined in BasisSet) | BasisSet | |
| moOccupancy(ElectronType type=Paired) const (defined in BasisSet) | BasisSet | |
| name() const | BasisSet | |
| Paired enum value (defined in BasisSet) | BasisSet | |
| setElectronCount(unsigned int n, ElectronType type=Paired) | BasisSet | virtual |
| setMolecularOrbitalEnergy(const std::vector< double > &energies, ElectronType type=Paired) | BasisSet | |
| setMolecularOrbitalOccupancy(const std::vector< unsigned char > &occ, ElectronType type=Paired) | BasisSet | |
| setMolecule(Molecule *molecule_) | BasisSet | |
| setName(const std::string &name) | BasisSet | |
| setSymmetryLabels(const std::vector< std::string > &labels, ElectronType type=Paired) | BasisSet | |
| setTheoryName(const std::string &name) | BasisSet | |
| symmetryLabels(ElectronType type=Paired) const | BasisSet | |
| theoryName() const | BasisSet | |
| ~BasisSet()=default | BasisSet | virtual |