QCaml/Utils/Constants.ml

let integrals_cutoff  = 1.e-15
let epsilon = 1.e-20

(** Constants *)
let pi = acos (-1.)
let sq_pi = sqrt pi
let sq_pi_over_two = sq_pi *. 0.5
let pi_inv = 1. /. pi
let two_over_sq_pi = 2. /. (sqrt pi)

let a0 = 0.529_177_210_67
let a0_inv = 1. /. a0
let ha_to_ev = 27.211_386_02
let ev_to_ha = 1. /. ha_to_ev
Documentation 2018-02-24 23:57:38 +01:00			`let integrals_cutoff = 1.e-15`
			`let epsilon = 1.e-20`
ERI tested with QP -> OK 2018-01-19 17:42:12 +01:00
			`(** Constants *)`
			`let pi = acos (-1.)`
Fast 00 2018-02-01 19:06:29 +01:00			`let sq_pi = sqrt pi`
			`let sq_pi_over_two = sq_pi *. 0.5`
ERI tested with QP -> OK 2018-01-19 17:42:12 +01:00			`let pi_inv = 1. /. pi`
			`let two_over_sq_pi = 2. /. (sqrt pi)`

Printing of HF MOs 2018-05-30 20:16:18 +02:00			`let a0 = 0.529_177_210_67`
A lot of cleaning 2018-02-13 17:36:25 +01:00			`let a0_inv = 1. /. a0`
Printing of HF MOs 2018-05-30 20:16:18 +02:00			`let ha_to_ev = 27.211_386_02`
			`let ev_to_ha = 1. /. ha_to_ev`