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2.4 KiB
2.4 KiB
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 |