LCPQ/QCaml
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Removed arrays

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This commit is contained in:
Anthony Scemama 2018-02-06 17:13:25 +01:00
parent cccf8d40b0
commit f964e30098
2 changed files with 25 additions and 27 deletions
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11
Basis/OneElectronRR.ml
View File

@ -110,10 +110,7 @@ let hvrr_one_e
h1 +. f2 *. h2 h1 +. f2 *. h2
in in
hrr hrr angMom_a angMom_b totAngMom_a totAngMom_b
(angMom_a.(0),angMom_a.(1),angMom_a.(2))
(angMom_b.(0),angMom_b.(1),angMom_b.(2))
totAngMom_a totAngMom_b
@ -200,9 +197,9 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
class_indices class_indices
|> Array.iteri (fun i key -> |> Array.iteri (fun i key ->
let (angMomA,angMomB) = let (angMomA,angMomB) =
let a = Zkey.to_int_array Zkey.Kind_6 key in match Zkey.to_int_tuple ~kind:Zkey.Kind_6 key with
( [| a.(0) ; a.(1) ; a.(2) |], | Zkey.Six x -> x
[| a.(3) ; a.(4) ; a.(5) |]) | _ -> assert false
in in
let norm = norm_coef_scale.(i) in let norm = norm_coef_scale.(i) in
let coef_prod = coef_prod *. norm in let coef_prod = coef_prod *. norm in

41
Basis/TwoElectronRR.ml
View File

@ -9,7 +9,7 @@ exception NullQuartet
(** Horizontal and Vertical Recurrence Relations (HVRR) *) (** Horizontal and Vertical Recurrence Relations (HVRR) *)
let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
(totAngMom_a, totAngMom_b, totAngMom_c, totAngMom_d) (totAngMom_a_in, totAngMom_b_in, totAngMom_c_in, totAngMom_d_in)
(maxm, zero_m_array) (maxm, zero_m_array)
(expo_b, expo_d) (expo_b, expo_d)
(expo_inv_p, expo_inv_q) (expo_inv_p, expo_inv_q)
@ -18,20 +18,20 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
= =
let maxsze = maxm+1 in let maxsze = maxm+1 in
let totAngMom_a = Angular_momentum.to_int totAngMom_a let totAngMom_a = Angular_momentum.to_int totAngMom_a_in
and totAngMom_b = Angular_momentum.to_int totAngMom_b and totAngMom_b = Angular_momentum.to_int totAngMom_b_in
and totAngMom_c = Angular_momentum.to_int totAngMom_c and totAngMom_c = Angular_momentum.to_int totAngMom_c_in
and totAngMom_d = Angular_momentum.to_int totAngMom_d and totAngMom_d = Angular_momentum.to_int totAngMom_d_in
in in
let maxm = totAngMom_a + totAngMom_b + totAngMom_c + totAngMom_d in let maxm = totAngMom_a + totAngMom_b + totAngMom_c + totAngMom_d in
let empty = Array.make (maxm+1) 0. let empty = Array.make (maxm+1) 0.
in in
if debug then begin if debug then begin
Printf.printf "\n---- %d %d %d %d ----\n" totAngMom_a totAngMom_b totAngMom_c totAngMom_d; Printf.printf "\n---- %d %d %d %d ----\n" totAngMom_a totAngMom_b totAngMom_c totAngMom_d;
Printf.printf "%d %d %d\n" angMom_a.(0) angMom_a.(1) angMom_a.(2) ; let (x,y,z) = angMom_a in Printf.printf "%d %d %d\n" x y z;
Printf.printf "%d %d %d\n" angMom_b.(0) angMom_b.(1) angMom_b.(2) ; let (x,y,z) = angMom_b in Printf.printf "%d %d %d\n" x y z;
Printf.printf "%d %d %d\n" angMom_c.(0) angMom_c.(1) angMom_c.(2) ; let (x,y,z) = angMom_c in Printf.printf "%d %d %d\n" x y z;
Printf.printf "%d %d %d\n" angMom_d.(0) angMom_d.(1) angMom_d.(2) ; let (x,y,z) = angMom_d in Printf.printf "%d %d %d\n" x y z;
Printf.printf "%f %f %f %f\n%f %f %f\n%f %f %f\n%f %f %f\n" expo_b expo_d Printf.printf "%f %f %f %f\n%f %f %f\n%f %f %f\n%f %f %f\n" expo_b expo_d
expo_inv_p expo_inv_q expo_inv_p expo_inv_q
(Coordinate.coord center_ab 0) (Coordinate.coord center_ab 1) (Coordinate.coord center_ab 2) (Coordinate.coord center_ab 0) (Coordinate.coord center_ab 1) (Coordinate.coord center_ab 2)
@ -100,7 +100,14 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
end; end;
match (totAngMom_a, totAngMom_c) with match (totAngMom_a, totAngMom_c) with
| (i,0) -> if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array | (i,0) -> if (i>0) then
vrr0 angMom_a totAngMom_a
(*
OneElectronRR.hvrr_one_e (angMom_a, angMom_b) (totAngMom_a_in, totAngMom_b_in)
(maxm, zero_m_array) (expo_b) (expo_inv_p) (center_ab, center_pq, center_ab)
map_1d
*)
else zero_m_array
| (_,_) -> | (_,_) ->
let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in
@ -284,11 +291,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
h1 +. f2 *. h2 h1 +. f2 *. h2
in in
hrr hrr angMom_a angMom_b angMom_c angMom_d
(angMom_a.(0),angMom_a.(1),angMom_a.(2))
(angMom_b.(0),angMom_b.(1),angMom_b.(2))
(angMom_c.(0),angMom_c.(1),angMom_c.(2))
(angMom_d.(0),angMom_d.(1),angMom_d.(2))
totAngMom_a totAngMom_b totAngMom_c totAngMom_d totAngMom_a totAngMom_b totAngMom_c totAngMom_d
@ -376,12 +379,10 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(* Compute the integral class from the primitive shell quartet *) (* Compute the integral class from the primitive shell quartet *)
class_indices class_indices
|> Array.iteri (fun i key -> |> Array.iteri (fun i key ->
let a = Zkey.to_int_array Zkey.Kind_12 key in
let (angMomA,angMomB,angMomC,angMomD) = let (angMomA,angMomB,angMomC,angMomD) =
( [| a.(0) ; a.(1) ; a.(2) |], match Zkey.to_int_tuple ~kind:Zkey.Kind_12 key with
[| a.(3) ; a.(4) ; a.(5) |], | Zkey.Twelve x -> x
[| a.(6) ; a.(7) ; a.(8) |], | _ -> assert false
[| a.(9) ; a.(10) ; a.(11) |] )
in in
try try
(* (*