Field Detail

• CUT

  private static final double CUT

  See Also:

  Constant Field Values

• 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

  private double[] EX

• EY

  private double[] EY

• EZ

  private double[] EZ

• calculationType

  private java.lang.String calculationType

• shells

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

• gaussians

  private float[][] gaussians

• slaters

  private SlaterData[] slaters

• moCoefficients

  private float[] moCoefficients

• moCoeff

  private int moCoeff

• gaussianPtr

  private int gaussianPtr

• doNormalize

  private boolean doNormalize

• nwChemMode

  private boolean nwChemMode

• dfCoefMaps

  private int[][] dfCoefMaps

• linearCombination

  private float[] linearCombination

• coefs

  private float[][] coefs

• moFactor

  private double moFactor

• havePoints

  private boolean havePoints

• testing

  boolean testing

• sum

  double sum

• c

  private double c

• nGaussians

  private int nGaussians

• doShowShellType

  private boolean doShowShellType

• warned

  private java.lang.String warned

• coeffs

  private double[] coeffs

• map

  private int[] map

• lastGaussianPtr

  private int lastGaussianPtr

• ROOT3

  private static final double ROOT3

  See Also:

  Constant Field Values

• shellOrder

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

• integration

  float integration

• isSquaredLinear

  private boolean isSquaredLinear

Constructor Detail

• MOCalculation

  public MOCalculation()

Method Detail

• setupCalculation

  public boolean setupCalculation​(VolumeData volumeData,
                                  BS bsSelected,
                                  java.lang.String calculationType,
                                  javajs.util.T3[] xyz,
                                  Atom[] atoms,
                                  int firstAtomOffset,
                                  javajs.util.Lst<int[]> shells,
                                  float[][] gaussians,
                                  int[][] dfCoefMaps,
                                  java.lang.Object slaters,
                                  float[] moCoefficients,
                                  float[] linearCombination,
                                  boolean isSquaredLinear,
                                  float[][] coefs,
                                  boolean doNormalize,
                                  javajs.util.T3[] points)

• initialize

  protected 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

  protected void processPoints()

  Overrides:

  processPoints in class QuantumCalculation

• process

  protected void process()

  Specified by:

  process in class QuantumCalculation

• checkCalculationType

  private boolean checkCalculationType()

• normalizeShell

  private double normalizeShell​(int iShell)

• processShell

  private void processShell​(int iShell)

• addValuesSquared

  private void addValuesSquared​(float occupancy)

• getContractionNormalization

  private double getContractionNormalization​(int el,
                                             int cpt)

• 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

  private 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()

• addData10F

  private void addData10F()

• addData7F

  private void addData7F()

• 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()