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root/OpenMD/branches/development/src/utils/PhysicalConstants.hpp

Comparing:
trunk/src/utils/PhysicalConstants.hpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/utils/PhysicalConstants.hpp (file contents), Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC

#	Line 36 | Line 36
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).
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
#	Line 78 | Line 81 | namespace OpenMD {
81		*      kcal mol^-1 Angstrom^-1 fs^-1 Kelvin^-1
82		*/
83		const RealType thermalConductivityConvert = 1.439326479e-5;
84	+
85	+	/* Atomic Units are used in the Slater overlap code, and we need
86	+	* to get distances back and forth to angstroms and energies back
87	+	* and forth to kcal / mol
88	+	*/
89	+	const RealType angstromToBohr = 1.88972612;
90	+	const RealType bohrToAngstrom = 0.52917721092;
91	+	const RealType hartreeToKcal   = 627.509469;
92		}
93		}
94		#endif

Comparing:
trunk/src/utils/PhysicalConstants.hpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/utils/PhysicalConstants.hpp (property svn:keywords), Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC

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