Examples of SlaterData

Examples of org.jmol.quantum.SlaterData

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      Logger.error("Exponent for " + code + " not found");
    else
      zeta = f.floatValue();
    //System.out.println("DgridReader [" + iAtom + " "
        //+ x + " " + y + " " + z + " " + r + "]" + " " + alpha);
    return new SlaterData(iAtom, x, y, z, r, zeta, 1);
  }
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Examples of org.jmol.quantum.SlaterData

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   * @param coef
   */
  protected final void addSlater(int iAtom, int a, int b, int c, int d,
                        double zeta, float coef) {
    //System.out.println ("SlaterReader " + slaters.size() + ": " + iAtom + " " + a + " " + b +  " " + c + " " + d + " " + zeta + " " + coef);
    slaters.add(new SlaterData(iAtom, a, b, c, d, zeta, coef));
  }
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Examples of org.jmol.quantum.SlaterData

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      for (int i = 0; i < slaterArray.length; i++)
        slaterArray[i] = (SlaterData) slaters.get(i);
    }
    if (doScale)
      for (int i = 0; i < slaterArray.length; i++) {
        SlaterData sd = slaterArray[i];
        sd.coef *= scaleSlater(sd.x, sd.y, sd.z, sd.r, sd.zeta);
        if (Logger.debugging) {
          Logger.debug("SlaterReader " + i + ": " + sd.iAtom + " " + sd.x + " " + sd.y +  " " + sd.z + " " + sd.r + " " + sd.zeta + " " + sd.coef);
        }
      }
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Examples of org.jmol.quantum.SlaterData

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    atomSetCollection.setAtomSetAuxiliaryInfo("moData", moData);
  }

  class SlaterSorter implements Comparator {
    public int compare(Object a, Object b) {
      SlaterData sd1 = (SlaterData) a;
      SlaterData sd2 = (SlaterData) b;
      return ( sd1.iAtom < sd2.iAtom ? -1 : sd1.iAtom > sd2.iAtom ? 1 : 0);
    }   
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Examples of org.jmol.quantum.SlaterData

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        int z = parseInt(tokens[pt++]);
        int r = parseInt(tokens[pt++]);
        float zeta = parseFloat(tokens[pt++]);
        for (int i = 0; i < nAtoms; i++) {
          int ptBF = parseInt(tokens[pt++]) - 1;
          slaterArray[ptBF] = new SlaterData(atomList[i], x, y, z, r, zeta, 1);
          slaterArray[ptBF].index = ptBF;
        }
      }
    }
  }
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