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root/group/trunk/OOPSE-4/src/applications/staticProps/BondOrderParameter.cpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/BondOrderParameter.cpp (file contents):
Revision 3079 by gezelter, Tue Nov 21 20:44:54 2006 UTC vs.
Revision 3087 by gezelter, Wed Dec 20 21:03:11 2006 UTC

# Line 43 | Line 43
43   *
44   *  Created by J. Daniel Gezelter on 09/26/06.
45   *  @author  J. Daniel Gezelter
46 < *  @version $Id: BondOrderParameter.cpp,v 1.21 2006-11-21 20:44:54 gezelter Exp $
46 > *  @version $Id: BondOrderParameter.cpp,v 1.22 2006-12-20 21:03:11 gezelter Exp $
47   *
48   */
49  
# Line 83 | Line 83 | namespace oopse {
83      // W_6 for icosahedral clusters is 11 / sqrt(4199) = 0.169754, so we'll
84      // use values for MinW_ and MaxW_ that are slightly larger than this:
85  
86 <    MinW_ = -0.25;
87 <    MaxW_ = 0.25;
86 >    MinW_ = -1.1;
87 >    MaxW_ = 1.1;
88      deltaW_ = (MaxW_ - MinW_) / nbins;
89  
90      // Make arrays for Wigner3jm
# Line 105 | Line 105 | namespace oopse {
105          for (int ii = 0; ii < 2*l + 1; ii++){
106            THRCOF[ii] = 0.0;
107          }
108 <            
108 >
109          // Get Wigner coefficients
110          Wigner3jm(&lPass, &lPass, &lPass,
111                    &m1Pass, &m2m, &m2M,
# Line 114 | Line 114 | namespace oopse {
114          m2Min[lm] = (int)floor(m2m);
115          m2Max[lm] = (int)floor(m2M);
116          
117 <        for (int mmm = 0; mmm < (int)(m2M - m2m); mmm++) {
117 >        for (int mmm = 0; mmm <= (int)(m2M - m2m); mmm++) {
118            w3j[lm].push_back(THRCOF[mmm]);
119          }
120        }
# Line 277 | Line 277 | namespace oopse {
277            w[l] = 0.0;
278            for (int m1 = -l; m1 <= l; m1++) {
279              std::pair<int,int> lm = std::make_pair(l, m1);
280 <            for (int mmm = 0; mmm < (m2Max[lm] - m2Min[lm]); mmm++) {
280 >            for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) {
281                int m2 = m2Min[lm] + mmm;
282                int m3 = -m1-m2;
283                w[l] += w3j[lm][mmm] * q[lm] *
# Line 322 | Line 322 | namespace oopse {
322        W[l] = 0.0;
323        for (int m1 = -l; m1 <= l; m1++) {
324          std::pair<int,int> lm = std::make_pair(l, m1);
325 <        for (int mmm = 0; mmm < (m2Max[lm] - m2Min[lm]); mmm++) {
325 >        for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) {
326            int m2 = m2Min[lm] + mmm;
327            int m3 = -m1-m2;
328            W[l] += w3j[lm][mmm] * QBar[lm] *

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