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root/OpenMD/trunk/src/nonbonded/Electrostatic.cpp
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Comparing trunk/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1923 by gezelter, Mon Aug 5 16:13:46 2013 UTC vs.
Revision 1924 by gezelter, Mon Aug 5 21:46:11 2013 UTC

# Line 1421 | Line 1421 | namespace OpenMD {
1421                  
1422                  if (data.is_Dipole) {
1423                    Vector3d D = atom->getDipole() * mPoleConverter;
1424 <                  RealType dk = dot(kVec, D);
1425 <                  dxk[i] = cross(kVec, D);
1424 >                  RealType dk = dot(D, kVec);
1425 >                  dxk[i] = cross(D, kVec);
1426                    dkc[i] = dk * ckr[i];
1427                    dks[i] = dk * skr[i];
1428                  }
1429                  if (data.is_Quadrupole) {
1430                    Mat3x3d Q = atom->getQuadrupole();
1431                    Q *= mPoleConverter;
1432 <                  RealType qk = -( Q * k2 ).trace();
1432 >                  RealType qk = - doubleDot(Q, k2);
1433 >                  // RealType qk = -( Q * k2 ).trace();
1434                    qxk[i] = -2.0 * cross(k2, Q);
1435                    qkc[i] = qk * ckr[i];
1436                    qks[i] = qk * skr[i];

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