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#ifndef UTILS_PHYSICALCONSTANTS_HPP |
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#define UTILS_PHYSICALCONSTANTS_HPP |
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+ |
#include "config.h" |
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+ |
#include <cmath> |
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namespace OpenMD { |
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*/ |
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const RealType thermalConductivityConvert = 1.439326479e-5; |
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|
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< |
const RealType bohrToAngstroms = 1.8897161646320724; |
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< |
const RealType angstromsToBohr = 0.52918; |
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> |
/* Atomic Units are used in the Slater overlap code, and we need |
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> |
* to get distances back and forth to angstroms and energies back |
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* and forth to kcal / mol |
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> |
*/ |
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> |
const RealType angstromToBohr = 1.88972612; |
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> |
const RealType bohrToAngstrom = 0.52917721092; |
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> |
const RealType hartreeToKcal = 627.509469; |
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} |
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} |
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#endif |
