ibasis.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2007-01-04 18:46:10 +0100 (Thu, 04 Jan 2007) $
 * $Revision: 7636 $
 * 
 * Copyright (C) 2001-2007  The Chemistry Development Kit (CDK) project
 * 
 * Contact: [e-mail]
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
 *  
 */
package org.openscience.cdk.math.qm;

import org.openscience.cdk.math.Matrix;
import org.openscience.cdk.math.Vector;

/**
 * A basis set must implement this class.
 * 
 * @author  Stephan Michels <[e-mail]>
 * @cdk.created 2001-07-02
 */ 
public interface IBasis {
  /**
   * Gets the number of base vectors
   */
  public int getSize();

  /**
   * Gets the dimension of the volume, which describes the base.
   */
  public double getMinX();

  /**
   * Gets the dimension of the volume, which describes the base.
   */
  public double getMaxX();

  /**
   * Gets the dimension of the volume, which describes the base.
   */
  public double getMinY();

  /**
   * Gets the dimension of the volume, which describes the base.
   */
  public double getMaxY();

  /**
   * Gets the dimension of the volume, which describes the base.
   */
  public double getMinZ();

  /**
   * Gets the dimension of the volume, which describes the base.
   */
  public double getMaxZ();

  /**
   * Calculates the function value an (x,y,z).
   * @param index The number of the base 
   */
  public double getValue(int index, double x, double y, double z);

  /**
   * Calculates the function values.
   * @param index The number of the base 
   */
  public Vector getValues(int index, Matrix x);

  /**
   * Calculate the overlap integral S = &lt;phi_i|phi_j>.
   *
   * @param i Index of the first base
   * @param j Index of the second base
   */
  public double calcS(int i, int j);

  /**
   * Calculates the impulse J = -&lt;d/dr chi_i | d/dr chi_j>.
   *
   * @param i Index of the first base
   * @param j Index of the second base
   */
  public double calcJ(int i, int j);

  /**
   * Calculates the potential V = &lt;chi_i | 1/r | chi_j>.
   *
   * @param i Index of the first base
   * @param j Index of the second base
   */
  public double calcV(int i, int j);

  /**
   * Calculates a two eletron fout center integral
   * I = &ltchi_i chi_j | 1/r12 | chi_k chi_l >.
   *
   * @param i Index of the first base
   * @param j Index of the second base
   * @param k Index of the third base
   * @param l Index of the fourth base
   */
  public double calcI(int i, int j, int k, int l);
}