Package org.openscience.cdk.math.qm

Class FourierGridBasis

  • All Implemented Interfaces:
    IBasis
    public class FourierGridBasis
extends Object
implements IBasis
    At this time this class does not work correcly. The theory were from [Marston, C.C.. J.Chem.Phys.. 1989. 91].
    Author:
    Stephan Michels <stephan@vern.chem.tu-berlin.de>
    Source code:
    main
    Belongs to CDK module:
    qm
    Created on:
    2001-07-02

    • Constructor Summary

      Constructors 
      Constructor Description
      FourierGridBasis​(int N, double minx, double maxx, IFunction potential)  

    • Method Summary

      All Methods Instance Methods Concrete 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 m)
      Calculates the function values.

    • Constructor Detail

      • FourierGridBasis

        public FourierGridBasis​(int N,
                        double minx,
                        double maxx,
                        IFunction potential)

    • Method Detail

      • getSize

        public int getSize()
        Description copied from interface: IBasis
        Gets the number of base vectors
        Specified by:
        getSize in interface IBasis

      • getMinX

        public double getMinX()
        Description copied from interface: IBasis
        Gets the dimension of the volume, which describes the base.
        Specified by:
        getMinX in interface IBasis

      • getMaxX

        public double getMaxX()
        Description copied from interface: IBasis
        Gets the dimension of the volume, which describes the base.
        Specified by:
        getMaxX in interface IBasis

      • getMinY

        public double getMinY()
        Description copied from interface: IBasis
        Gets the dimension of the volume, which describes the base.
        Specified by:
        getMinY in interface IBasis

      • getMaxY

        public double getMaxY()
        Description copied from interface: IBasis
        Gets the dimension of the volume, which describes the base.
        Specified by:
        getMaxY in interface IBasis

      • getMinZ

        public double getMinZ()
        Description copied from interface: IBasis
        Gets the dimension of the volume, which describes the base.
        Specified by:
        getMinZ in interface IBasis

      • getMaxZ

        public double getMaxZ()
        Description copied from interface: IBasis
        Gets the dimension of the volume, which describes the base.
        Specified by:
        getMaxZ in interface IBasis

      • getValue

        public double getValue​(int index,
                       double x,
                       double y,
                       double z)
        Description copied from interface: IBasis
        Calculates the function value an (x,y,z).
        Specified by:
        getValue in interface IBasis
        Parameters:
        index - The number of the base

      • getValues

        public Vector getValues​(int index,
                        Matrix m)
        Description copied from interface: IBasis
        Calculates the function values.
        Specified by:
        getValues in interface IBasis
        Parameters:
        index - The number of the base

      • calcS

        public double calcS​(int i,
                    int j)
        Description copied from interface: IBasis
        Calculate the overlap integral S = <phi_i|phi_j>.
        Specified by:
        calcS in interface IBasis
        Parameters:
        i - Index of the first base
        j - Index of the second base

      • calcJ

        public double calcJ​(int i,
                    int j)
        Description copied from interface: IBasis
        Calculates the impulse J = -<d/dr chi_i | d/dr chi_j>.
        Specified by:
        calcJ in interface IBasis
        Parameters:
        i - Index of the first base
        j - Index of the second base

      • calcV

        public double calcV​(int i,
                    int j)
        Description copied from interface: IBasis
        Calculates the potential V = <chi_i | 1/r | chi_j>.
        Specified by:
        calcV in interface IBasis
        Parameters:
        i - Index of the first base
        j - Index of the second base

      • calcI

        public double calcI​(int i,
                    int j,
                    int k,
                    int l)
        Description copied from interface: IBasis
        Calculates a two eletron fout center integral I = <chi_i chi_j | 1/r12 | chi_k chi_l >.
        Specified by:
        calcI in interface IBasis
        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