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QCaml/Basis/PrimitiveShellPairCouple.ml

74 lines
1.8 KiB
OCaml

exception NullContribution
type t =
{
zkey_array : Zkey.t array lazy_t;
shell_pair_p: PrimitiveShellPair.t ;
shell_pair_q: PrimitiveShellPair.t ;
shell_a : PrimitiveShell.t ;
shell_b : PrimitiveShell.t ;
shell_c : PrimitiveShell.t ;
shell_d : PrimitiveShell.t ;
ang_mom : AngularMomentum.t ;
}
module Am = AngularMomentum
module Co = Coordinate
module Ps = PrimitiveShell
module Psp = PrimitiveShellPair
let make shell_pair_p shell_pair_q =
let ang_mom =
Am.(Psp.ang_mom shell_pair_p + Psp.ang_mom shell_pair_q)
in
let shell_a = Psp.shell_a shell_pair_p
and shell_b = Psp.shell_b shell_pair_p
and shell_c = Psp.shell_a shell_pair_q
and shell_d = Psp.shell_b shell_pair_q
in
let zkey_array = lazy (
Am.zkey_array (Am.Quartet
Ps.(ang_mom shell_a, ang_mom shell_b,
ang_mom shell_c, ang_mom shell_d)
)
)
in
{ shell_pair_p ; shell_pair_q ; ang_mom ;
shell_a ; shell_b ; shell_c ; shell_d ;
zkey_array ;
}
let monocentric t =
Psp.monocentric t.shell_pair_p && Psp.monocentric t.shell_pair_q &&
Psp.center t.shell_pair_p = Psp.center t.shell_pair_q
let ang_mom t = t.ang_mom
let shell_pair_p t = t.shell_pair_p
let shell_pair_q t = t.shell_pair_q
let shell_a t = t.shell_a
let shell_b t = t.shell_b
let shell_c t = t.shell_c
let shell_d t = t.shell_d
let p_minus_q t =
let p = Psp.center t.shell_pair_p
and q = Psp.center t.shell_pair_q
in Co.(p |- q)
let zkey_array t = Lazy.force t.zkey_array
let norm_scales t =
let norm_coef_scale_p_list = Array.to_list (Psp.norm_scales t.shell_pair_p) in
let norm_coef_scale_q = Psp.norm_scales t.shell_pair_q in
List.map (fun v1 -> Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q)
norm_coef_scale_p_list
|> Array.concat