Package org.jmol.quantum

Class MOCalculation

java.lang.Object
org.jmol.quantum.QuantumCalculation
org.jmol.quantum.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()