Package org.openscience.cdk.math.qm

Interface IBasis

  • All Known Implementing Classes:
    FourierGridBasis, GaussiansBasis, SimpleBasisSet
    public interface IBasis
    A basis set must implement this class.
    Author:
    Stephan Michels <stephan@vern.chem.tu-berlin.de>
    Source code:
    main
    Belongs to CDK module:
    qm
    Created on:
    2001-07-02

    • Method Summary

      All Methods Instance Methods Abstract Methods 
      Modifier and Type Method Description
      double calcI​(int i, int j, int k, int l)
      Calculates a two eletron fout center integral I = <chi_i chi_j | 1/r12 | chi_k chi_l >.
      double calcJ​(int i, int j)
      Calculates the impulse J = -<d/dr chi_i | d/dr chi_j>.
      double calcS​(int i, int j)
      Calculate the overlap integral S = <phi_i|phi_j>.
      double calcV​(int i, int j)
      Calculates the potential V = <chi_i | 1/r | chi_j>.
      double getMaxX()
      Gets the dimension of the volume, which describes the base.
      double getMaxY()
      Gets the dimension of the volume, which describes the base.
      double getMaxZ()
      Gets the dimension of the volume, which describes the base.
      double getMinX()
      Gets the dimension of the volume, which describes the base.
      double getMinY()
      Gets the dimension of the volume, which describes the base.
      double getMinZ()
      Gets the dimension of the volume, which describes the base.
      int getSize()
      Gets the number of base vectors
      double getValue​(int index, double x, double y, double z)
      Calculates the function value an (x,y,z).
      Vector getValues​(int index, Matrix x)
      Calculates the function values.

    • Method Detail

      • getSize

        int getSize()
        Gets the number of base vectors

      • getMinX

        double getMinX()
        Gets the dimension of the volume, which describes the base.

      • getMaxX

        double getMaxX()
        Gets the dimension of the volume, which describes the base.

      • getMinY

        double getMinY()
        Gets the dimension of the volume, which describes the base.

      • getMaxY

        double getMaxY()
        Gets the dimension of the volume, which describes the base.

      • getMinZ

        double getMinZ()
        Gets the dimension of the volume, which describes the base.

      • getMaxZ

        double getMaxZ()
        Gets the dimension of the volume, which describes the base.

      • getValue

        double getValue​(int index,
                double x,
                double y,
                double z)
        Calculates the function value an (x,y,z).
        Parameters:
        index - The number of the base

      • getValues

        Vector getValues​(int index,
                 Matrix x)
        Calculates the function values.
        Parameters:
        index - The number of the base

      • calcS

        double calcS​(int i,
             int j)
        Calculate the overlap integral S = <phi_i|phi_j>.
        Parameters:
        i - Index of the first base
        j - Index of the second base

      • calcJ

        double calcJ​(int i,
             int j)
        Calculates the impulse J = -<d/dr chi_i | d/dr chi_j>.
        Parameters:
        i - Index of the first base
        j - Index of the second base

      • calcV

        double calcV​(int i,
             int j)
        Calculates the potential V = <chi_i | 1/r | chi_j>.
        Parameters:
        i - Index of the first base
        j - Index of the second base

      • calcI

        double calcI​(int i,
             int j,
             int k,
             int l)
        Calculates a two eletron fout center integral I = <chi_i chi_j | 1/r12 | chi_k chi_l >.
        Parameters:
        i - Index of the first base
        j - Index of the second base
        k - Index of the third base
        l - Index of the fourth base