QCaml/common/constants.org

• Constants
  • Thresholds
  • Mathematical constants
  • Physical constants

Constants

All constants used in the program.

Thresholds

val epsilon          : float
val integrals_cutoff : float

epsilon	Value below which a float is considered null. Default is ε = 2.10-15
integrals_cutoff	Cutoff value for integrals. Default is ε

Mathematical constants

val pi             : float
val two_pi         : float
val sq_pi          : float
val sq_pi_over_two : float
val pi_inv         : float
val two_over_sq_pi : float

pi	$\pi = 3.141~592~653~589~793~12$
two_pi	$2 \pi$
sq_pi	$\sqrt{\pi}$
sq_pi_over_two	$\sqrt{\pi} / 2$
pi_inv	$1 / \pi$
two_over_sq_pi	$2 / \sqrt{\pi}$

Physical constants

val a0       : float
val a0_inv   : float
val ha_to_ev : float
val ev_to_ha : float

a0	Bohr's radius : $a_0 = 0.529~177~210~67(23)$ angstrom
a0_inv	$1 / a_0$
ha_to_ev	Hartree to eV conversion factor : $27.211~386~02(17)$
ev_to_ha	eV to Hartree conversion factor : 1 / ha_to_ev