AvogadroLibs 1.97.0
GaussianSet Member List

This is the complete list of members for GaussianSet, including all inherited members.

addBasis(unsigned int atom, orbital type)GaussianSet
addGto(unsigned int basis, double c, double a)GaussianSet
Alpha enum value (defined in BasisSet)BasisSet
atomIndices() (defined in GaussianSet)GaussianSet
atomIndices() const (defined in GaussianSet)GaussianSet
BasisSet()BasisSet
Beta enum value (defined in BasisSet)BasisSet
cIndices() (defined in GaussianSet)GaussianSet
cIndices() const (defined in GaussianSet)GaussianSet
clone() const overrideGaussianSetvirtual
D enum value (defined in GaussianSet)GaussianSet
D5 enum value (defined in GaussianSet)GaussianSet
densityMatrix() (defined in GaussianSet)GaussianSet
electronCount(ElectronType type=Paired) constBasisSet
ElectronType enum nameBasisSet
F enum value (defined in GaussianSet)GaussianSet
F7 enum value (defined in GaussianSet)GaussianSet
functionalName() constGaussianSet
G enum value (defined in GaussianSet)GaussianSet
G9 enum value (defined in GaussianSet)GaussianSet
GaussianSet()GaussianSet
generateDensityMatrix()GaussianSet
gtoA() (defined in GaussianSet)GaussianSet
gtoA() const (defined in GaussianSet)GaussianSet
gtoC() (defined in GaussianSet)GaussianSet
gtoC() const (defined in GaussianSet)GaussianSet
gtoCN() (defined in GaussianSet)GaussianSet
gtoIndices() (defined in GaussianSet)GaussianSet
gtoIndices() const (defined in GaussianSet)GaussianSet
H enum value (defined in GaussianSet)GaussianSet
H11 enum value (defined in GaussianSet)GaussianSet
homo(unsigned int n)BasisSet
homo() constBasisSet
I enum value (defined in GaussianSet)GaussianSet
I13 enum value (defined in GaussianSet)GaussianSet
initCalculation()GaussianSet
isValid() overrideGaussianSetvirtual
lumo(unsigned int n)BasisSet
lumo() constBasisSet
m_electronsBasisSetprotected
m_moleculeBasisSetprotected
m_nameBasisSetprotected
m_theoryNameBasisSetprotected
moEnergy(ElectronType type=Paired) (defined in GaussianSet)GaussianSet
moEnergy(ElectronType type=Paired) const (defined in GaussianSet)GaussianSet
moIndices() (defined in GaussianSet)GaussianSet
moIndices() const (defined in GaussianSet)GaussianSet
molecularOrbitalCount(ElectronType type=Paired) overrideGaussianSetvirtual
molecule()BasisSet
molecule() const (defined in BasisSet)BasisSet
moMatrix(ElectronType type=Paired) (defined in GaussianSet)GaussianSet
moMatrix(ElectronType type=Paired) const (defined in GaussianSet)GaussianSet
moNumber(ElectronType type=Paired) (defined in GaussianSet)GaussianSet
moNumber(ElectronType type=Paired) const (defined in GaussianSet)GaussianSet
moOccupancy(ElectronType type=Paired) (defined in GaussianSet)GaussianSet
moOccupancy(ElectronType type=Paired) const (defined in GaussianSet)GaussianSet
name() constBasisSet
orbital enum nameGaussianSet
outputAll(ElectronType type=Paired)GaussianSet
P enum value (defined in GaussianSet)GaussianSet
Paired enum value (defined in BasisSet)BasisSet
S enum value (defined in GaussianSet)GaussianSet
scfType() constGaussianSet
setActiveSetStep(int index)GaussianSet
setCount()GaussianSet
setDensityMatrix(const MatrixX &m)GaussianSet
setElectronCount(unsigned int n, ElectronType type=Paired)BasisSetvirtual
setFunctionalName(const std::string &name)GaussianSet
setMolecularOrbitalEnergy(const std::vector< double > &energies, ElectronType type=Paired)GaussianSet
setMolecularOrbitalNumber(const std::vector< unsigned int > &nums, ElectronType type=Paired)GaussianSet
setMolecularOrbitalOccupancy(const std::vector< unsigned char > &occ, ElectronType type=Paired)GaussianSet
setMolecularOrbitals(const std::vector< double > &MOs, ElectronType type=Paired)GaussianSet
setMolecularOrbitals(const std::vector< double > &MOs, ElectronType type, Index index)GaussianSet
setMolecule(Molecule *molecule_)BasisSet
setName(const std::string &name)BasisSet
setScfType(ScfType type)GaussianSet
setSpinDensityMatrix(const MatrixX &m)GaussianSet
setTheoryName(const std::string &name)BasisSet
SP enum value (defined in GaussianSet)GaussianSet
spinDensityMatrix() (defined in GaussianSet)GaussianSet
symmetry()GaussianSet
symmetry() const (defined in GaussianSet)GaussianSet
theoryName() constBasisSet
UU enum value (defined in GaussianSet)GaussianSet
~BasisSet()BasisSetvirtual
~GaussianSet() overrideGaussianSet