AvogadroLibs 1.98.1
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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 override | GaussianSet | virtual |
D enum value (defined in GaussianSet) | GaussianSet | |
D5 enum value (defined in GaussianSet) | GaussianSet | |
densityMatrix() (defined in GaussianSet) | GaussianSet | |
electronCount(ElectronType type=Paired) const | BasisSet | |
ElectronType enum name | BasisSet | |
F enum value (defined in GaussianSet) | GaussianSet | |
F7 enum value (defined in GaussianSet) | GaussianSet | |
functionalName() const | GaussianSet | |
G enum value (defined in GaussianSet) | GaussianSet | |
G9 enum value (defined in GaussianSet) | GaussianSet | |
GaussianSet() | GaussianSet | |
generateDensityMatrix() | GaussianSet | |
generateSpinDensityMatrix() | 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() const | BasisSet | |
I enum value (defined in GaussianSet) | GaussianSet | |
I13 enum value (defined in GaussianSet) | GaussianSet | |
initCalculation() | GaussianSet | |
isValid() override | GaussianSet | virtual |
lumo(unsigned int n) | BasisSet | |
lumo() const | BasisSet | |
m_electrons | BasisSet | protected |
m_molecule | BasisSet | protected |
m_name | BasisSet | protected |
m_theoryName | BasisSet | protected |
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) override | GaussianSet | virtual |
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() const | BasisSet | |
orbital enum name | GaussianSet | |
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() const | GaussianSet | |
setActiveSetStep(int index) | GaussianSet | |
setCount() | GaussianSet | |
setDensityMatrix(const MatrixX &m) | GaussianSet | |
setElectronCount(unsigned int n, ElectronType type=Paired) | BasisSet | virtual |
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() const | BasisSet | |
UU enum value (defined in GaussianSet) | GaussianSet | |
~BasisSet() | BasisSet | virtual |
~GaussianSet() override | GaussianSet |