| 1 | #ifndef defs_h
|
|---|
| 2 | #define defs_h
|
|---|
| 3 |
|
|---|
| 4 | /** \file defs.h
|
|---|
| 5 | * Physical dimensions and other constants.
|
|---|
| 6 | *
|
|---|
| 7 | * Herein is defined the smallest possible number unequal zero MYEPSILON, the bohr radius in
|
|---|
| 8 | * atmic units BOHRRADIUS, the number of dimensions NDIM or the number of standard level
|
|---|
| 9 | * STANDARTLEVEL or how long a string at the very most may be MAXDUMMYSTRING
|
|---|
| 10 | *
|
|---|
| 11 | Project: ParallelCarParrinello
|
|---|
| 12 | Jan Hamaekers
|
|---|
| 13 | 2000
|
|---|
| 14 |
|
|---|
| 15 | File: defs.h
|
|---|
| 16 | $Id: defs.h,v 1.13 2007-03-29 13:35:22 foo Exp $
|
|---|
| 17 | */
|
|---|
| 18 |
|
|---|
| 19 | #ifdef HAVE_CONFIG_H
|
|---|
| 20 | #include <config.h>
|
|---|
| 21 | #endif
|
|---|
| 22 |
|
|---|
| 23 | #include <float.h>
|
|---|
| 24 | #define MYEPSILON (DBL_EPSILON*1000.0) //!< 1000 times the smallest possible constant (1.0+DBL_EPSILON!=1.0)
|
|---|
| 25 | #define RTCOEFFFACTOR 0.0 //!< RT(?) Koeffizientenfaktor
|
|---|
| 26 | #define ANGSTROEMINBOHRRADIUS 1.8897261 //!< Bohr radius in Angstroem - units 1.74 */
|
|---|
| 27 |
|
|---|
| 28 | #define STANDARTLEVEL 1 //!< standard level depth
|
|---|
| 29 |
|
|---|
| 30 | #define NDIM (3) //!< spatial dimensions
|
|---|
| 31 | #define NDIM_NDIM (NDIM*NDIM) //!< spatial squared
|
|---|
| 32 |
|
|---|
| 33 |
|
|---|
| 34 | #define MAXSTRINGSIZE (255) //!< maximum length when mallocting space for string
|
|---|
| 35 |
|
|---|
| 36 | //#define mu0 6.691762496807159e-04 //!< permeability of the vacuum in atomic units (a_0 m_e e^{-2}, converted from CODATA values)
|
|---|
| 37 | //#define mu0 0.0006691762496807159
|
|---|
| 38 | #define mu0 (12.566370614e-7/8.2387225e-8*(6.62361782e-3*6.62361782e-3)) //!< permeability of the vacuum in atomic units (a_0 m_e e^{-2}, converted from CODATA values)
|
|---|
| 39 |
|
|---|
| 40 | #define loschmidt_constant (2.6867773e25*(0.5291772108e-10*0.5291772108e-10*0.5291772108e-10)) //! Loschmidt's constant in atomic units
|
|---|
| 41 | //#define loschmidt_constant 0.00268262
|
|---|
| 42 |
|
|---|
| 43 | #define KelvinToAtomicTemperature 3.1668152e-06 //!< conversion factor for Kelvin to atomic temperature (Hartree over k_B)
|
|---|
| 44 | #define KelvinToeV 8.6173422e-05 //!< conversion factor for Kelvin to Ht (k_B * T = energy), thus Boltzmann constant in eV/K
|
|---|
| 45 | #define AtomicMassUnitsToeV 931494088. //!< conversion factor for atomic weight in units to mass in eV
|
|---|
| 46 | #define AtomicMassUnitsToHt 34480864. //!< conversion factor for atomic weight in units to mass in Ht (protonmass/electronmass * electron_mass_in_Ht
|
|---|
| 47 | #define ElectronMass_Ht 18778.865 //!< electron mass in Ht
|
|---|
| 48 | #define ElectronMass_eV 510998.903 //!< electron mass in eV
|
|---|
| 49 | #define Units2Electronmass (AtomicMassUnitsToeV/ElectronMass_eV) //!< atomic mass unit in eV/ electron mass in eV = 1 822.88863
|
|---|
| 50 | #define Atomictime2Femtoseconds 0.024188843 //!< Atomictime in fs
|
|---|
| 51 |
|
|---|
| 52 | #endif
|
|---|
