| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
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|
| 43 |
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#ifndef PARALLEL_FORCEMATRIXDECOMPOSITION_HPP |
| 150 |
|
vector<int> AtomRowToGlobal; |
| 151 |
|
vector<int> AtomColToGlobal; |
| 152 |
|
|
| 153 |
+ |
public: |
| 154 |
|
vector<int> cgRowToGlobal; |
| 155 |
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vector<int> cgColToGlobal; |
| 156 |
|
|
| 157 |
+ |
private: |
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vector<RealType> groupCutoffRow; |
| 159 |
|
vector<RealType> groupCutoffCol; |
| 160 |
|
vector<int> groupColToGtype; |