AvogadroLibs 1.100.0
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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()=defaultBasisSet
Beta enum value (defined in BasisSet)BasisSet
clone() const =0BasisSetpure virtual
electronCount(ElectronType type=Paired) constBasisSet
ElectronType enum nameBasisSet
homo(ElectronType type=Paired) constBasisSet
isValid()=0BasisSetpure virtual
lumo(ElectronType type=Paired) constBasisSet
m_electronsBasisSetprotected
m_moEnergyBasisSetprotected
m_moleculeBasisSetprotected
m_moOccupancyBasisSetprotected
m_nameBasisSetprotected
m_symmetryLabelsBasisSetprotected
m_theoryNameBasisSetprotected
moEnergy(ElectronType type=Paired) (defined in BasisSet)BasisSet
moEnergy(ElectronType type=Paired) const (defined in BasisSet)BasisSet
molecularOrbitalCount(ElectronType type=Paired) const =0BasisSetpure 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() constBasisSet
Paired enum value (defined in BasisSet)BasisSet
setElectronCount(unsigned int n, ElectronType type=Paired)BasisSetvirtual
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) constBasisSet
theoryName() constBasisSet
~BasisSet()=defaultBasisSetvirtual