ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/parallel/ForceMatrixDecomposition.cpp
(Generate patch)

Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1803 by gezelter, Wed Oct 3 14:20:07 2012 UTC vs.
Revision 1855 by gezelter, Tue Apr 2 18:31:51 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 679 | Line 679 | namespace OpenMD {
679          snap_->atomData.density[i] += rho_tmp[i];
680      }
681  
682 +    // this isn't necessary if we don't have polarizable atoms, but
683 +    // we'll leave it here for now.
684      if (storageLayout_ & DataStorage::dslElectricField) {
685        
686        AtomPlanVectorRow->scatter(atomRowData.electricField,
# Line 785 | Line 787 | namespace OpenMD {
787        for (int i = 0; i < nq; i++)
788          snap_->atomData.flucQFrc[i] += fqfrc_tmp[i];
789              
790 +    }
791 +
792 +    if (storageLayout_ & DataStorage::dslElectricField) {
793 +
794 +      int nef = snap_->atomData.electricField.size();
795 +      vector<Vector3d> efield_tmp(nef, V3Zero);
796 +
797 +      AtomPlanVectorRow->scatter(atomRowData.electricField, efield_tmp);
798 +      for (int i = 0; i < nef; i++) {
799 +        snap_->atomData.electricField[i] += efield_tmp[i];
800 +        efield_tmp[i] = 0.0;
801 +      }
802 +      
803 +      AtomPlanVectorColumn->scatter(atomColData.electricField, efield_tmp);
804 +      for (int i = 0; i < nef; i++)
805 +        snap_->atomData.electricField[i] += efield_tmp[i];
806      }
807 +
808  
809      nLocal_ = snap_->getNumberOfAtoms();
810  
# Line 1306 | Line 1325 | namespace OpenMD {
1325   #endif
1326  
1327      RealType rList_ = (largestRcut_ + skinThickness_);
1309 –    RealType rl2 = rList_ * rList_;
1328      Snapshot* snap_ = sman_->getCurrentSnapshot();
1329      Mat3x3d Hmat = snap_->getHmat();
1330      Vector3d Hx = Hmat.getColumn(0);

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines