| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 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 |
|
*/ |
| 42 |
|
|
| 43 |
|
#ifndef UTILS_PHYSICALCONSTANTS_HPP |
| 44 |
|
#define UTILS_PHYSICALCONSTANTS_HPP |
| 45 |
+ |
#include "config.h" |
| 46 |
+ |
#include <cmath> |
| 47 |
|
|
| 48 |
|
namespace OpenMD { |
| 49 |
|
|
| 73 |
|
*/ |
| 74 |
|
const RealType viscoConvert = 1.439326479e4; |
| 75 |
|
|
| 76 |
+ |
/* |
| 77 |
+ |
* densityConvert |
| 78 |
+ |
* used for converting amu / Angstroms^3 into g / cm^3 |
| 79 |
+ |
*/ |
| 80 |
+ |
const RealType densityConvert = 1.66053886; |
| 81 |
+ |
|
| 82 |
|
/* |
| 83 |
|
* thermalConductivityConvert |
| 84 |
|
* multiplies standard input file units of |
| 87 |
|
* kcal mol^-1 Angstrom^-1 fs^-1 Kelvin^-1 |
| 88 |
|
*/ |
| 89 |
|
const RealType thermalConductivityConvert = 1.439326479e-5; |
| 90 |
+ |
|
| 91 |
+ |
/* Atomic Units are used in the Slater overlap code, and we need |
| 92 |
+ |
* to get distances back and forth to angstroms and energies back |
| 93 |
+ |
* and forth to kcal / mol |
| 94 |
+ |
*/ |
| 95 |
+ |
const RealType angstromToBohr = 1.88972612; |
| 96 |
+ |
const RealType bohrToAngstrom = 0.52917721092; |
| 97 |
+ |
const RealType hartreeToKcal = 627.509469; |
| 98 |
|
} |
| 99 |
|
} |
| 100 |
|
#endif |
