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root/OpenMD/trunk/src/nonbonded/Electrostatic.cpp
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Comparing trunk/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1933 by gezelter, Fri Aug 23 15:59:23 2013 UTC vs.
Revision 1938 by gezelter, Thu Oct 31 15:32:17 2013 UTC

# Line 40 | Line 40
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43 + #ifdef IS_MPI
44 + #include <mpi.h>
45 + #endif
46 +
47   #include <stdio.h>
48   #include <string.h>
49  
# Line 57 | Line 61
61   #include "math/erfc.hpp"
62   #include "math/SquareMatrix.hpp"
63   #include "primitives/Molecule.hpp"
60 – #ifdef IS_MPI
61 – #include <mpi.h>
62 – #endif
64  
65   namespace OpenMD {
66    
# Line 1440 | Line 1441 | namespace OpenMD {
1441                    Q = atom->getQuadrupole() * mPoleConverter;
1442                    Qk = Q * kVec;                  
1443                    qk = dot(kVec, Qk);
1444 <                  qxk[i] = cross(kVec, Qk);
1444 >                  qxk[i] = -cross(kVec, Qk);
1445                    qkc[i] = qk * ckr[i];
1446                    qks[i] = qk * skr[i];
1447                  }              

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