| 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 |
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*/ |
| 42 |
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| 43 |
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#ifndef BRAINS_THERMO_HPP |
| 61 |
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RealType getTotalE(); // gets the total energy |
| 62 |
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| 63 |
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RealType getTemperature(); // gives the instant temp. in K |
| 64 |
+ |
RealType getElectronicTemperature(); // gives the instant electronic temperature in K |
| 65 |
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| 66 |
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RealType getPressure(); // gives the instant pressure in atm; |
| 67 |
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RealType getPressureX() { return getPressure(0); } |
| 74 |
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| 75 |
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// accumulate and return the simulation box dipole moment in C*m |
| 76 |
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Vector3d getBoxDipole(); |
| 77 |
< |
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| 77 |
> |
Vector3d getHeatFlux(); |
| 78 |
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void saveStat(); |
| 79 |
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| 80 |
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private: |
