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root/OpenMD/branches/development/src/utils/PhysicalConstants.hpp
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Comparing branches/development/src/utils/PhysicalConstants.hpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1777 by gezelter, Thu Aug 9 18:35:09 2012 UTC

# Line 42 | Line 42
42  
43   #ifndef UTILS_PHYSICALCONSTANTS_HPP
44   #define UTILS_PHYSICALCONSTANTS_HPP
45 + #include "config.h"
46 + #include <cmath>
47  
48   namespace OpenMD {
49  
# Line 71 | Line 73 | namespace OpenMD {
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
# Line 79 | Line 87 | namespace OpenMD {
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

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