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Diffstat (limited to 'MultiSource/Benchmarks/DOE-ProxyApps-C/CoMD/constants.h')
| -rw-r--r-- | MultiSource/Benchmarks/DOE-ProxyApps-C/CoMD/constants.h | 41 |
1 files changed, 0 insertions, 41 deletions
diff --git a/MultiSource/Benchmarks/DOE-ProxyApps-C/CoMD/constants.h b/MultiSource/Benchmarks/DOE-ProxyApps-C/CoMD/constants.h deleted file mode 100644 index b1ae8299..00000000 --- a/MultiSource/Benchmarks/DOE-ProxyApps-C/CoMD/constants.h +++ /dev/null @@ -1,41 +0,0 @@ -/// \file -/// Contains constants for unit conversions. -/// -/// The units for this code are: -/// - Time in femtoseconds (fs) -/// - Length in Angstroms (Angs) -/// - Energy in electron Volts (eV) -/// - Mass read in as Atomic Mass Units (amu) and then converted for -/// consistency (energy*time^2/length^2) -/// Values are taken from NIST, http://physics.nist.gov/cuu/Constants/ - -#ifndef _CONSTANTS_H_ -#define _CONSTANTS_H_ - -/// 1 amu in kilograms -#define amuInKilograms 1.660538921e-27 - -/// 1 fs in seconds -#define fsInSeconds 1.0e-15 - -/// 1 Ang in meters -#define AngsInMeters 1.0e-10 - -/// 1 eV in Joules -#define eVInJoules 1.602176565e-19 - -/// Internal mass units are eV * fs^2 / Ang^2 -static const double amuToInternalMass = - amuInKilograms * AngsInMeters * AngsInMeters - / (fsInSeconds * fsInSeconds * eVInJoules); - -/// Boltmann constant in eV's -static const double kB_eV = 8.6173324e-5; // eV/K - -/// Hartrees to eVs -static const double hartreeToEv = 27.21138505; - -/// Bohrs to Angstroms -static const double bohrToAngs = 0.52917721092; - -#endif |