Avogadro::Core::SlaterSet#

class SlaterSet : public BasisSet #

The SlaterSet class has a transparent data structure for storing the basis sets output by many quantum mechanical codes. It has a certain hierarchy where shells are built up from n primitives, in this case Slater Type Orbitals (STOs). Each shell has a type (S, P, D, F, etc) and is composed of one or more STOs. Each STO has a contraction coefficient, c, and an exponent, a.

Author: Marcus D. Hanwell

When calculating Molecular Orbitals (MOs) each orthogonal shell has an independent coefficient. That is the S type orbitals have one coefficient, the P type orbitals have three coefficients (Px, Py and Pz), the D type orbitals have five (or six if cartesian types) coefficients, and so on.

Public Types

enum slater#

Enumeration of the Slater orbital types.

Values:

enumerator S#

enumerator PX#

enumerator PY#

enumerator PZ#

enumerator X2#

enumerator XZ#

enumerator Z2#

enumerator YZ#

enumerator XY#

enumerator UU#

Public Functions

SlaterSet()#: Constructor.

~SlaterSet() override#: Destructor.

inline virtual SlaterSet *clone() const override#: Clone.

bool addSlaterIndices(const std::vector<int> &i)#

Add a basis to the basis set.

Parameters:: i – Index of the atom to add the Basis too.
Returns:: The index of the added Basis.

bool addSlaterTypes(const std::vector<int> &t)#

Add the symmetry types for the orbitals.

Parameters:: t – Vector containing the types of symmetry using the slater enum.

bool addZetas(const std::vector<double> &zetas)#

Add a STO to the supplied basis.

Parameters:: zetas – The exponents of the STOs
Returns:: True if successful.

bool addPQNs(const std::vector<int> &pqns)#: The PQNs for the orbitals.

bool addOverlapMatrix(const Eigen::MatrixXd &m)#

The overlap matrix.

Parameters:: m – Matrix containing the overlap matrix for the basis.

bool addEigenVectors(const Eigen::MatrixXd &e)#

Add Eigen Vectors to the SlaterSet.

Parameters:: e – Matrix of the eigen vectors for the SlaterSet.

bool addDensityMatrix(const Eigen::MatrixXd &d)#

Add the density matrix to the SlaterSet.

Parameters:: d – Density matrix for the SlaterSet.

virtual unsigned int molecularOrbitalCount(ElectronType type = Paired) override#

Returns:: The number of molecular orbitals in the BasisSet.

inline virtual bool isValid() override#

Returns:: True of the basis set is valid, false otherwise. Default is true, if false then the basis set is likely unusable.

void initCalculation()#: Initialize the calculation, this must normally be done before anything.

inline std::vector<int> &slaterIndices()#: Accessors for the various properties of the GaussianSet.

inline std::vector<int> &slaterTypes()#

inline std::vector<double> &zetas()#

inline std::vector<double> &factors()#

inline std::vector<int> &PQNs()#

inline MatrixX &normalizedMatrix()#

inline MatrixX &densityMatrix()#

void outputAll()#