Class Avogadro::QuantumIO::GUKBasisSet#

class Avogadro::QuantumIO::GUKBasisSet#

This class is used to hold the data parsed from the GAMESS-UK output before we create the Avogadro basis set object

Public Functions

inline GUKBasisSet()#
inline ~GUKBasisSet()#
void outputCoord()#
void outputBasis()#
bool labelIndex(std::string label)#

Return true if we have already processed an atom of this label type

orbital shellTypeFromString(std::string label)#

Return the enum from basis.h for the supplied label as a string basisset.h: enum orbital { S, SP, P, D, D5, F, F7, UU };

Public Members

std::vector<std::string> atomLabels#
std::vector<Eigen::Vector3d> coordinates#
std::vector<std::string> shellLabels#
std::vector<std::vector<orbital>> shells#
std::vector<std::vector<unsigned int>> gtoIndicies#
std::vector<double> gtoExponents#
std::vector<double> gtoCoefficients#
std::vector<double> moEnergies#
std::vector<std::vector<double>> moVectors#
int nShell#
int nBasisFunctions#
int nElectrons#