AvogadroLibs  1.96.0
SlaterSet Member List

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

addDensityMatrix(const Eigen::MatrixXd &d)SlaterSet
addEigenVectors(const Eigen::MatrixXd &e)SlaterSet
addOverlapMatrix(const Eigen::MatrixXd &m)SlaterSet
addPQNs(const std::vector< int > &pqns)SlaterSet
addSlaterIndices(const std::vector< int > &i)SlaterSet
addSlaterTypes(const std::vector< int > &t)SlaterSet
addZetas(const std::vector< double > &zetas)SlaterSet
Alpha enum value (defined in BasisSet)BasisSet
BasisSet()BasisSet
Beta enum value (defined in BasisSet)BasisSet
clone() const overrideSlaterSetvirtual
densityMatrix() (defined in SlaterSet)SlaterSet
electronCount(ElectronType type=Paired) constBasisSet
ElectronType enum nameBasisSet
factors() (defined in SlaterSet)SlaterSet
homo(unsigned int n)BasisSet
homo() constBasisSet
initCalculation()SlaterSet
isValid() overrideSlaterSetvirtual
lumo(unsigned int n)BasisSet
lumo() constBasisSet
m_electronsBasisSetprotected
m_moleculeBasisSetprotected
m_nameBasisSetprotected
m_theoryNameBasisSetprotected
molecularOrbitalCount(ElectronType type=Paired) overrideSlaterSetvirtual
molecule()BasisSet
molecule() const (defined in BasisSet)BasisSet
name() constBasisSet
normalizedMatrix() (defined in SlaterSet)SlaterSet
outputAll() (defined in SlaterSet)SlaterSet
Paired enum value (defined in BasisSet)BasisSet
PQNs() (defined in SlaterSet)SlaterSet
PX enum value (defined in SlaterSet)SlaterSet
PY enum value (defined in SlaterSet)SlaterSet
PZ enum value (defined in SlaterSet)SlaterSet
S enum value (defined in SlaterSet)SlaterSet
setElectronCount(unsigned int n, ElectronType type=Paired)BasisSetvirtual
setMolecule(Molecule *molecule_)BasisSet
setName(const std::string &name)BasisSet
setTheoryName(const std::string &name)BasisSet
slater enum nameSlaterSet
slaterIndices()SlaterSet
SlaterSet()SlaterSet
slaterTypes() (defined in SlaterSet)SlaterSet
theoryName() constBasisSet
UU enum value (defined in SlaterSet)SlaterSet
X2 enum value (defined in SlaterSet)SlaterSet
XY enum value (defined in SlaterSet)SlaterSet
XZ enum value (defined in SlaterSet)SlaterSet
YZ enum value (defined in SlaterSet)SlaterSet
Z2 enum value (defined in SlaterSet)SlaterSet
zetas() (defined in SlaterSet)SlaterSet
~BasisSet()BasisSetvirtual
~SlaterSet() overrideSlaterSet