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BasisSet Member List

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