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root/OpenMD/trunk/src/nonbonded/Electrostatic.cpp
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Comparing trunk/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1930 by gezelter, Mon Aug 19 13:12:00 2013 UTC vs.
Revision 1931 by gezelter, Mon Aug 19 19:20:32 2013 UTC

# Line 1443 | Line 1443 | namespace OpenMD {
1443                    dks[i] = dk * skr[i];
1444                  }
1445                  if (data.is_Quadrupole) {
1446 <                  Q = atom->getQuadrupole();
1447 <                  Q *= mPoleConverter;
1448 <                  Qk = Q * kVec;
1446 >                  Q = atom->getQuadrupole() * mPoleConverter;
1447 >                  Qk = Q * kVec;                  
1448                    qk = dot(kVec, Qk);
1449 <                  qxk[i] = cross(kVec, Qk);
1449 >                  qxk[i] = cross(Qk, kVec);
1450                    qkc[i] = qk * ckr[i];
1451                    qks[i] = qk * skr[i];
1452                  }              
# Line 1508 | Line 1507 | namespace OpenMD {
1507                  RealType qtrq2 = 2.0*AK[kk]*(ckr[i]*(ckcs-dkss-qkcs)
1508                                               +skr[i]*(ckss+dkcs-qkss));
1509                
1510 +
1511 +                cerr << "qkcs = " << qkcs << "\n";
1512 +                cerr << "qkss = " << qkss << "\n";
1513 +                cerr << "qkc[i] = " << qkc[i] << "\n";
1514 +                cerr << "qks[i] = " << qks[i] << "\n";
1515 +                cerr << "pot = " << 2.0 * rvol * AK[kk]*(qkss*qkss + qkcs*qkcs) << "\n";
1516 +                cerr << "qfrc = " << 4.0 * rvol * qfrc << "\n";
1517 +                cerr << "qtrq2 = " << 4.0 * rvol * qtrq2 << "\n";
1518                  atom->addFrc( 4.0 * rvol * qfrc * kVec );
1519                  
1520                  if (data.is_Dipole) {

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