AvogadroLibs 1.99.0
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GUKBasisSet Class Reference

#include <gamessukout.h>

Public Member Functions

void outputCoord ()
void outputBasis ()
bool labelIndex (std::string label)
orbital shellTypeFromString (std::string label)

Public Attributes

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

Detailed Description

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

Member Function Documentation

◆ labelIndex()

bool labelIndex ( std::string label)

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

◆ shellTypeFromString()

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 };


The documentation for this class was generated from the following file: