[ViewVC] Diff of: OpenMD/branches/development/src/parallel/ForceMatrixDecomposition.cpp

Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1825 by gezelter, Wed Jan 9 19:27:52 2013 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 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 786 \| Line 788 \| namespace OpenMD {
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
811		vector<potVec> pot_temp(nLocal_,

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