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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 1718 by gezelter, Thu May 24 01:29:59 2012 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 80 | Line 88 | namespace OpenMD {
88       */
89      const RealType thermalConductivityConvert = 1.439326479e-5;
90  
91 <    const RealType bohrToAngstroms = 1.8897161646320724;
92 <    const RealType angstromsToBohr = 0.52918;
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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