Class MOCalculation


public class MOCalculation extends QuantumCalculation
  • Field Details

    • ROOT3

      public static final double ROOT3
      See Also:
    • CUT

      private static final double CUT
      See Also:
    • 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 String calculationType
    • shells

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

      public float[][] gaussians
    • slaters

      private SlaterData[] slaters
    • moCoefficients

      private float[] moCoefficients
    • moCoeff

      private int moCoeff
    • gaussianPtr

      public int gaussianPtr
    • NORM_NONE

      public static final int NORM_NONE
      See Also:
    • NORM_STANDARD

      public static final int NORM_STANDARD
      See Also:
    • NORM_NWCHEM

      public static final int NORM_NWCHEM
      See Also:
    • NORM_NBO

      public static final int NORM_NBO
      See Also:
    • 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 String warned
    • dataAdders

      DataAdder[] dataAdders
    • dataAdderOK

      int[] dataAdderOK
    • coeffs

      public double[] coeffs
    • map

      private int[] map
    • lastGaussianPtr

      private int lastGaussianPtr
    • shellOrder

      private static final String[][] shellOrder
    • isSquaredLinear

      private boolean isSquaredLinear
  • Constructor Details

    • MOCalculation

      public MOCalculation()
  • Method Details

    • setupCalculation

      public boolean setupCalculation(Map<String,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(Object nboType)
    • initialize

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

      public void createCube()
      Specified by:
      createCube in class QuantumCalculation
    • processPoints

      public void processPoints()
      Overrides:
      processPoints in class QuantumCalculation
    • process

      public void process()
      Specified by:
      process 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 String[] getShellOrder(int i)
    • calculateElectronDensity

      public void calculateElectronDensity()