mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-06 22:23:42 +01:00
81 lines
2.4 KiB
Org Mode
81 lines
2.4 KiB
Org Mode
#+begin_src elisp tangle: no :results none :exports none
|
|
(setq pwd (file-name-directory buffer-file-name))
|
|
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
|
(setq lib (concat pwd "lib/"))
|
|
(setq testdir (concat pwd "test/"))
|
|
(setq mli (concat lib name ".mli"))
|
|
(setq ml (concat lib name ".ml"))
|
|
(setq test-ml (concat testdir name ".ml"))
|
|
(org-babel-tangle)
|
|
#+end_src
|
|
|
|
* Constants
|
|
:PROPERTIES:
|
|
:header-args: :noweb yes :comments both
|
|
:END:
|
|
|
|
All constants used in the program.
|
|
|
|
** Thresholds
|
|
|
|
#+begin_src ocaml :tangle (eval mli)
|
|
val epsilon : float
|
|
val integrals_cutoff : float
|
|
#+end_src
|
|
|
|
| ~epsilon~ | Value below which a float is considered null. Default is \epsilon = 2.10^{-15} |
|
|
| ~integrals_cutoff~ | Cutoff value for integrals. Default is \epsilon |
|
|
|
|
#+begin_src ocaml :tangle (eval ml) :exports none
|
|
let epsilon = 2.e-15
|
|
let integrals_cutoff = epsilon
|
|
#+end_src
|
|
|
|
** Mathematical constants
|
|
|
|
#+begin_src ocaml :tangle (eval mli)
|
|
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
|
|
#+end_src
|
|
|
|
| ~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~ | $2 / \sqrt{\pi}$ |
|
|
|
|
#+begin_src ocaml :tangle (eval ml) :exports none
|
|
let pi = acos (-1.)
|
|
let two_pi = 2. *. pi
|
|
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. /. sq_pi
|
|
#+end_src
|
|
|
|
** Physical constants
|
|
|
|
#+begin_src ocaml :tangle (eval mli)
|
|
val a0 : float
|
|
val a0_inv : float
|
|
val ha_to_ev : float
|
|
val ev_to_ha : float
|
|
#+end_src
|
|
|
|
| ~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~ |
|
|
|
|
#+begin_src ocaml :tangle (eval ml) :exports none
|
|
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
|
|
#+end_src
|