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root/OpenMD/branches/development/src/flucq/FluctuatingChargeNVT.cpp
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Comparing branches/development/src/flucq/FluctuatingChargeNVT.cpp (file contents):
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC vs.
Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

# Line 51 | Line 51 | namespace OpenMD {
51    FluctuatingChargeNVT::FluctuatingChargeNVT(SimInfo* info) :
52      FluctuatingChargePropagator(info), chiTolerance_ (1e-6),
53      maxIterNum_(4), thermo(info),
54 <    snap(info->getSnapshotManager()->getCurrentSnapshot()) {    
54 >    snap(info->getSnapshotManager()->getCurrentSnapshot()) {  
55    }
56  
57    void FluctuatingChargeNVT::initialize() {
# Line 123 | Line 123 | namespace OpenMD {
123          cfrc = atom->getFlucQFrc();
124          cmass = atom->getChargeMass();      
125  
126 –        cerr << cpos << "\t" << cvel << "\t" << cfrc << "\t" << instTemp << "\t" <<chi << "\t" << integralOfChidt << "\n";
126          // velocity half step
127          cvel += dt2_ * cfrc / cmass - dt2_*chi*cvel;                    
128          // position whole step
# Line 187 | Line 186 | namespace OpenMD {
186               atom = mol->nextFluctuatingCharge(j)) {
187  
188            cfrc = atom->getFlucQFrc();
190 –          cvel =atom->getFlucQVel();
189            cmass = atom->getChargeMass();
190            
191            // velocity half step

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