Package org.openscience.cdk.math.qm

Class FourierGridBasis

java.lang.Object
org.openscience.cdk.math.qm.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>
Created on:
2001-07-02

  • Constructor Summary

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

  • Method Summary

    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.

    Methods inherited from class java.lang.Object

    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

  • Constructor Details

    • FourierGridBasis

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

  • Method Details

    • 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