constants.h File Reference

Contains constants for unit conversions. More...

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Macros
#define	amuInKilograms   1.660538921e-27
	1 amu in kilograms More...
#define	fsInSeconds   1.0e-15
	1 fs in seconds More...
#define	AngsInMeters   1.0e-10
	1 Ang in meters More...
#define	eVInJoules   1.602176565e-19
	1 eV in Joules More...

Variables
static const double	amuToInternalMass
	Internal mass units are eV * fs^2 / Ang^2. More...
static const double	kB_eV = 8.6173324e-5
	Boltmann constant in eV's. More...
static const double	hartreeToEv = 27.21138505
	Hartrees to eVs. More...
static const double	bohrToAngs = 0.52917721092
	Bohrs to Angstroms. More...

Detailed Description

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/

Definition in file constants.h.

Macro Definition Documentation

#define amuInKilograms   1.660538921e-27

1 amu in kilograms

Definition at line 16 of file constants.h.

#define AngsInMeters   1.0e-10

1 Ang in meters

Definition at line 22 of file constants.h.

#define eVInJoules   1.602176565e-19

1 eV in Joules

Definition at line 25 of file constants.h.

#define fsInSeconds   1.0e-15

1 fs in seconds

Definition at line 19 of file constants.h.

Variable Documentation

const double amuToInternalMass

static

Initial value:

=
         amuInKilograms * AngsInMeters * AngsInMeters
         / (fsInSeconds * fsInSeconds  * eVInJoules)

Internal mass units are eV * fs^2 / Ang^2.

Definition at line 28 of file constants.h.

const double bohrToAngs = 0.52917721092

static

Bohrs to Angstroms.

Definition at line 39 of file constants.h.

const double hartreeToEv = 27.21138505

static

Hartrees to eVs.

Definition at line 36 of file constants.h.

const double kB_eV = 8.6173324e-5

static

Boltmann constant in eV's.

Definition at line 33 of file constants.h.