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

    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 Details

    • 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