mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-06-28 08:02:09 +02:00
27 lines
419 B
OCaml
27 lines
419 B
OCaml
|
type point = Point.t
|
||
|
|
||
|
type bohr = Bohr.t
|
||
|
type angstrom = Angstrom.t
|
||
|
|
||
|
let a_to_b a = Constants.a0_inv *. a
|
||
|
let b_to_a b = Constants.a0 *. b
|
||
|
|
||
|
let bohr_to_angstrom { Bohr.x ; y ; z } =
|
||
|
Angstrom.make
|
||
|
{
|
||
|
Point.
|
||
|
x = b_to_a x ;
|
||
|
y = b_to_a y ;
|
||
|
z = b_to_a z ;
|
||
|
}
|
||
|
|
||
|
let angstrom_to_bohr { Angstrom.x ; y ; z } =
|
||
|
Bohr.make
|
||
|
{
|
||
|
Point.
|
||
|
x = a_to_b x ;
|
||
|
y = a_to_b y ;
|
||
|
z = a_to_b z ;
|
||
|
}
|
||
|
|