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root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.cpp
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Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC vs.
Revision 1755 by gezelter, Thu Jun 14 01:58:35 2012 UTC

# Line 1116 | Line 1116 | namespace OpenMD {
1116  
1117   #else
1118      
1119 –
1120 –    // cerr << "atoms = " << atom1 << " " << atom2 << "\n";
1121 –    // cerr << "pos1 = " << snap_->atomData.position[atom1] << "\n";
1122 –    // cerr << "pos2 = " << snap_->atomData.position[atom2] << "\n";
1123 –
1119      idat.atypes = make_pair( atypesLocal[atom1], atypesLocal[atom2]);
1125 –    //idat.atypes = make_pair( ff_->getAtomType(idents[atom1]),
1126 –    //                         ff_->getAtomType(idents[atom2]) );
1120  
1121      if (storageLayout_ & DataStorage::dslAmat) {
1122        idat.A1 = &(snap_->atomData.aMat[atom1]);
# Line 1183 | Line 1176 | namespace OpenMD {
1176      atomColData.force[atom2] -= *(idat.f1);
1177  
1178      if (storageLayout_ & DataStorage::dslFlucQForce) {              
1179 <      atomRowData.flucQFrc[atom1] += *(idat.dVdFQ1);
1180 <      atomColData.flucQFrc[atom2] += *(idat.dVdFQ2);
1179 >      atomRowData.flucQFrc[atom1] -= *(idat.dVdFQ1);
1180 >      atomColData.flucQFrc[atom2] -= *(idat.dVdFQ2);
1181      }
1182  
1183      if (storageLayout_ & DataStorage::dslElectricField) {              
# Line 1208 | Line 1201 | namespace OpenMD {
1201      }
1202      
1203      if (storageLayout_ & DataStorage::dslFlucQForce) {              
1204 <      snap_->atomData.flucQFrc[atom1] += *(idat.dVdFQ1);
1204 >      snap_->atomData.flucQFrc[atom1] -= *(idat.dVdFQ1);
1205        snap_->atomData.flucQFrc[atom2] -= *(idat.dVdFQ2);
1206      }
1207  

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