Class Avogadro::QuantumIO::GUKBasisSet#
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class 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
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inline GUKBasisSet()#
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inline ~GUKBasisSet()#
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void outputCoord()#
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void outputBasis()#
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bool labelIndex(std::string label)#
Return true if we have already processed an atom of this label type
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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
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std::vector<std::string> atomLabels#
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std::vector<Eigen::Vector3d> coordinates#
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std::vector<std::string> shellLabels#
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std::vector<std::vector<orbital>> shells#
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std::vector<std::vector<unsigned int>> gtoIndicies#
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std::vector<double> gtoExponents#
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std::vector<double> gtoCoefficients#
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std::vector<double> moEnergies#
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std::vector<std::vector<double>> moVectors#
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int nShell#
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int nBasisFunctions#
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int nElectrons#
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inline GUKBasisSet()#