AvogadroLibs 1.100.0
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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 |