Changeset c49678

Timestamp:

Sep 25, 2008, 5:57:02 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

556157

Parents:

bb28e0

git-author:

Frederik Heber <heber@…> (09/25/08 17:51:37)

git-committer:

Frederik Heber <heber@…> (09/25/08 17:57:02)

Message:

Lots of conversion factors for various units

Were taken from PCP defs.h

File:

• molecuilder/src/defs.hpp (modified) (1 diff)

molecuilder/src/defs.hpp

@@ -16 +16 @@
 #define BONDTHRESHOLD 0.5   //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii 
 #define AtomicEnergyToKelvin 315774.67  //!< conversion factor from atomic energy to kelvin via boltzmann factor
+#define KelvinToAtomicTemperature 3.1668152e-06    //!< conversion factor for Kelvin to atomic temperature (Hartree over k_B)
+#define KelvinToeV 8.6173422e-05                   //!< conversion factor for Kelvin to Ht (k_B * T = energy), thus Boltzmann constant in eV/K
+#define AtomicMassUnitsToeV 931494088.        //!< conversion factor for atomic weight in units to mass in eV
+#define AtomicMassUnitsToHt 34480864.        //!< conversion factor for atomic weight in units to mass in Ht (protonmass/electronmass * electron_mass_in_Ht
+#define ElectronMass_Ht 18778.865            //!< electron mass in Ht
+#define ElectronMass_eV 510998.903           //!< electron mass in eV
+#define Units2Electronmass (AtomicMassUnitsToeV/ElectronMass_eV) //!< atomic mass unit in eV/ electron mass in eV = 1 822.88863
+#define Atomictime2Femtoseconds 0.024188843     //!< Atomictime in fs
+
 #define VERSIONSTRING "v1.0"