mirror of https://gitlab.com/scemama/QCaml.git
98 lines
1.5 KiB
OCaml
98 lines
1.5 KiB
OCaml
type bohr
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type angstrom
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type xyz = {
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x : float ;
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y : float ;
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z : float ;
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}
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type 'a point = xyz
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type t = bohr point
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external make : 'a point -> t = "%identity"
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external make_angstrom : 'a point -> angstrom point = "%identity"
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type axis = X | Y | Z
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let a_to_b a = Constants.a0_inv *. a
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let b_to_a b = Constants.a0 *. b
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let bohr_to_angstrom { x ; y ; z } =
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make
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{
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x = b_to_a x ;
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y = b_to_a y ;
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z = b_to_a z ;
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}
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let angstrom_to_bohr { x ; y ; z } =
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make
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{
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x = a_to_b x ;
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y = a_to_b y ;
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z = a_to_b z ;
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}
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let zero =
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make { x = 0. ; y = 0. ; z = 0. }
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(** Linear algebra *)
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let ( |. ) s { x ; y ; z } =
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make {
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x = s *. x ;
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y = s *. y ;
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z = s *. z ;
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}
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let ( |+ ) { x = x1 ; y = y1 ; z = z1 } { x = x2 ; y = y2 ; z = z2 } =
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make {
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x = x1 +. x2 ;
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y = y1 +. y2 ;
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z = z1 +. z2 ;
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}
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let ( |- ) { x = x1 ; y = y1 ; z = z1 } { x = x2 ; y = y2 ; z = z2 } =
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make {
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x = x1 -. x2 ;
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y = y1 -. y2 ;
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z = z1 -. z2 ;
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}
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let neg a = -1. |. a
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let dot { x = x1 ; y = y1 ; z = z1 } { x = x2 ; y = y2 ; z = z2 } =
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x1 *. x2 +. y1 *. y2 +. z1 *. z2
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let norm u =
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sqrt ( dot u u )
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let get axis { x ; y ; z } =
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match axis with
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| X -> x
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| Y -> y
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| Z -> z
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open Format
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let pp ppf c =
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fprintf ppf "@[@[%8.4f@] @[%8.4f@] @[%8.4f@]@]" c.x c.y c.z
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let pp_bohr ppf c =
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fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Bohr)@]" c.x c.y c.z
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let pp_angstrom ppf c =
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let c = bohr_to_angstrom c in
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fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Angs)@]" c.x c.y c.z
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