Class MOCalculation

    • Field Detail

      • CX

        private double[] CX
      • CY

        private double[] CY
      • CZ

        private double[] CZ
      • DXY

        private double[] DXY
      • DXZ

        private double[] DXZ
      • DYZ

        private double[] DYZ
      • EX

        public double[] EX
      • EY

        public double[] EY
      • EZ

        public double[] EZ
      • calculationType

        private java.lang.String calculationType
      • shells

        private javajs.util.Lst<int[]> shells
      • gaussians

        public float[][] gaussians
      • moCoefficients

        private float[] moCoefficients
      • moCoeff

        private int moCoeff
      • gaussianPtr

        public int gaussianPtr
      • normType

        public int normType
      • dfCoefMaps

        private int[][] dfCoefMaps
      • linearCombination

        private float[] linearCombination
      • coefs

        private float[][] coefs
      • moFactor

        private double moFactor
      • havePoints

        public boolean havePoints
      • testing

        boolean testing
      • highLEnabled

        private int[] highLEnabled
      • sum

        double sum
      • nGaussians

        public int nGaussians
      • doShowShellType

        private boolean doShowShellType
      • warned

        private java.lang.String warned
      • dataAdderOK

        int[] dataAdderOK
      • coeffs

        public double[] coeffs
      • map

        private int[] map
      • lastGaussianPtr

        private int lastGaussianPtr
      • shellOrder

        private static final java.lang.String[][] shellOrder
      • isSquaredLinear

        private boolean isSquaredLinear
    • Constructor Detail

      • MOCalculation

        public MOCalculation()
    • Method Detail

      • setupCalculation

        public boolean setupCalculation​(java.util.Map<java.lang.String,​java.lang.Object> moData,
                                        boolean isSlaters,
                                        VolumeData volumeData,
                                        javajs.util.BS bsSelected,
                                        javajs.util.T3[] xyz,
                                        Atom[] atoms,
                                        int firstAtomOffset,
                                        int[][] dfCoefMaps,
                                        float[] moCoefficients,
                                        float[] linearCombination,
                                        boolean isSquaredLinear,
                                        float[][] coefs,
                                        javajs.util.T3[] points)
      • setNormalization

        private void setNormalization​(java.lang.Object nboType)
      • initialize

        public void initialize​(int nX,
                               int nY,
                               int nZ,
                               javajs.util.T3[] points)
        Overrides:
        initialize in class QuantumCalculation
      • checkCalculationType

        private boolean checkCalculationType()
      • processShell

        private void processShell​(int iShell)
      • addHighL

        private boolean addHighL​(int basisType)
        modular loading of high-L data adders
        Parameters:
        basisType -
        Returns:
        true if implemented
      • addValuesSquared

        private void addValuesSquared​(float occupancy)
      • getContractionNormalization

        public double getContractionNormalization​(int el,
                                                  int cpt)
        NWCHEM only
        Parameters:
        el -
        cpt -
        Returns:
        NWCHEM contraction normalization
      • setCoeffs

        private boolean setCoeffs​(int type,
                                  boolean isProcess)
      • addDataS

        private void addDataS()
      • addDataP

        private void addDataP()
      • addDataSP

        private void addDataSP()
      • setCE

        private void setCE​(double alpha,
                           double as,
                           double ax,
                           double ay,
                           double az)
      • setE

        public void setE​(double[] EX,
                         double alpha)
      • calcSP

        private void calcSP​(double alpha,
                            double as,
                            double ax,
                            double ay,
                            double az)
      • addData6D

        private void addData6D()
      • addData5D

        private void addData5D()
      • processSlater

        private boolean processSlater​(int slaterIndex)
      • dumpInfo

        private void dumpInfo​(int shell)
      • getShellOrder

        private static final java.lang.String[] getShellOrder​(int i)
      • calculateElectronDensity

        public void calculateElectronDensity()