Class MOCalculation


public class MOCalculation extends QuantumCalculation
  • Field Details

    • ROOT3

      public static final double ROOT3
      See Also:
    • EX

      public double[] EX
    • EY

      public double[] EY
    • EZ

      public double[] EZ
    • gaussians

      public float[][] gaussians
    • 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
    • havePoints

      public boolean havePoints
    • nGaussians

      public int nGaussians
    • coeffs

      public double[] coeffs
  • Constructor Details

    • MOCalculation

      public MOCalculation()
  • Method Details

    • setupCalculation

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

      public void initialize(int nX, int nY, int nZ, 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
    • getContractionNormalization

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

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

      public void calculateElectronDensity()