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root/OpenMD/trunk/src/nonbonded/Electrostatic.cpp
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Comparing trunk/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1932 by gezelter, Wed Aug 21 16:52:56 2013 UTC vs.
Revision 1933 by gezelter, Fri Aug 23 15:59:23 2013 UTC

# Line 987 | Line 987 | namespace OpenMD {
987          F  -= pref * (rdDa * rdDb) * (dv22 - 2.0*v22or) * rhat;
988          Ta += pref * ( v21 * DaxDb - v22 * rdDb * rxDa);
989          Tb += pref * (-v21 * DaxDb - v22 * rdDa * rxDb);
990 –
990          // Even if we excluded this pair from direct interactions, we
991          // still have the reaction-field-mediated dipole-dipole
992          // interaction:
# Line 1047 | Line 1046 | namespace OpenMD {
1046          trQaQb = QaQb.trace();
1047          rQaQb = rhat * QaQb;
1048          QaQbr = QaQb * rhat;
1049 <        QaxQb = cross(Q_a, Q_b);
1049 >        QaxQb = mCross(Q_a, Q_b);
1050          rQaQbr = dot(rQa, Qbr);
1051          rQaxQbr = cross(rQa, Qbr);
1052          
# Line 1078 | Line 1077 | namespace OpenMD {
1077          //             + 4.0 * cross(rhat, QbQar)
1078  
1079          Tb += pref * 2.0 * cross(rhat,Qbr) * rdQar * v43;
1081 –
1080        }
1081      }
1082  
# Line 1441 | Line 1439 | namespace OpenMD {
1439                  if (data.is_Quadrupole) {
1440                    Q = atom->getQuadrupole() * mPoleConverter;
1441                    Qk = Q * kVec;                  
1442 <                  qk = dot(Qk, kVec);
1443 <                  qxk[i] = cross(Qk, kVec);
1442 >                  qk = dot(kVec, Qk);
1443 >                  qxk[i] = cross(kVec, Qk);
1444                    qkc[i] = qk * ckr[i];
1445                    qks[i] = qk * skr[i];
1446                  }              
# Line 1501 | Line 1499 | namespace OpenMD {
1499                  RealType qtrq1 = AK[kk]*(skr[i]*(ckcs-dkss-qkcs)
1500                                           -ckr[i]*(ckss+dkcs-qkss));
1501                  RealType qtrq2 = 2.0*AK[kk]*(ckr[i]*(ckcs-dkss-qkcs)
1502 <                                             +skr[i]*(ckss+dkcs-qkss));
1502 >                                            +skr[i]*(ckss+dkcs-qkss));
1503                
1504                  atom->addFrc( 4.0 * rvol * qfrc * kVec );
1505                  

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