From c8c793db9a2968d5d61aebd011e21a3c4b85fdc6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 2 Feb 2018 22:43:56 +0100 Subject: [PATCH] Cleaning --- Basis/TwoElectronRR.ml | 108 ++++++++++++++----------------- Basis/TwoElectronRRVectorized.ml | 45 ++++++------- 2 files changed, 71 insertions(+), 82 deletions(-) diff --git a/Basis/TwoElectronRR.ml b/Basis/TwoElectronRR.ml index 8e0a7dc..0665480 100644 --- a/Basis/TwoElectronRR.ml +++ b/Basis/TwoElectronRR.ml @@ -16,7 +16,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) map_1d map_2d = - (* 2_011_273 *) let totAngMom_a = Angular_momentum.to_int totAngMom_a + let totAngMom_a = Angular_momentum.to_int totAngMom_a and totAngMom_b = Angular_momentum.to_int totAngMom_b and totAngMom_c = Angular_momentum.to_int totAngMom_c and totAngMom_d = Angular_momentum.to_int totAngMom_d @@ -39,27 +39,28 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) (** Vertical recurrence relations *) let rec vrr0 angMom_a totAngMom_a = - (* 1_137_164 *) if debug then begin let (x,y,z) = angMom_a in Printf.printf "vrr0: %d : %d %d %d\n" totAngMom_a x y z end; match totAngMom_a with - | 0 -> (* 66_288 *) zero_m_array + | 0 -> zero_m_array | _ -> - (* 1_070_876 *) let maxsze = maxm+1 in - let key = Zkey.of_int_tuple (Zkey.Three angMom_a) - in + let maxsze = maxm+1 in + let key = Zkey.of_int_tuple (Zkey.Three angMom_a) in try Zmap.find map_1d key with | Not_found -> let result = let am, amm, amxyz, xyz = - match angMom_a with - | (x,0,0) -> (* 28_336 *) (x-1,0,0),(x-2,0,0), x-1, 0 - | (x,y,0) -> (* 52_221 *) (x,y-1,0),(x,y-2,0), y-1, 1 - | (x,y,z) -> (* 87_215 *) (x,y,z-1),(x,y,z-2), z-1, 2 + let x, y, z = angMom_a in + if (z > 0) then + (x,y,z-1),(x,y,z-2), z-1, 2 + else if (y > 0) then + (x,y-1,0),(x,y-2,0), y-1, 1 + else + (x-1,0,0),(x-2,0,0), x-1, 0 in if amxyz < 0 then empty else let v1 = @@ -70,14 +71,14 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) in if amxyz < 1 then Array.init maxsze (fun m -> - (* 544_860 *) if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) ) + if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) ) else let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in let v3 = vrr0 amm (totAngMom_a-2) in Array.init maxsze (fun m -> - (* 484_257 *) (if m = maxm then 0. else + (if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) ) +. f3 *. (v3.(m) +. if m = maxm then 0. else expo_inv_p *. v3.(m+1)) @@ -88,7 +89,6 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) and vrr angMom_a angMom_c totAngMom_a totAngMom_c = - (* 11_580_843 *) if debug then begin let angMom_ax, angMom_ay, angMom_az = angMom_a in @@ -98,10 +98,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) end; match (totAngMom_a, totAngMom_c) with - | (i,0) -> (* 959_629 *) if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array + | (i,0) -> if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array | (_,_) -> - - (* 10_621_214 *) let maxsze = maxm+1 in + let maxsze = maxm+1 in let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in try Zmap.find map_2d key with @@ -110,22 +109,21 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) let am, cm, cmm, axyz, cxyz, xyz = let angMom_ax, angMom_ay, angMom_az = angMom_a and angMom_cx, angMom_cy, angMom_cz = angMom_c in - match angMom_c with - | (_,0,0) -> (* 321_984 *) - (angMom_ax-1, angMom_ay, angMom_az), - (angMom_cx-1, angMom_cy, angMom_cz), - (angMom_cx-2, angMom_cy, angMom_cz), - angMom_ax,angMom_cx, 0 - | (_,_,0) -> (* 612_002 *) - (angMom_ax, angMom_ay-1, angMom_az), - (angMom_cx, angMom_cy-1, angMom_cz), - (angMom_cx, angMom_cy-2, angMom_cz), - angMom_ay,angMom_cy, 1 - | _ -> (* 1_067_324 *) - (angMom_ax, angMom_ay, angMom_az-1), - (angMom_cx, angMom_cy, angMom_cz-1), - (angMom_cx, angMom_cy, angMom_cz-2), - angMom_az,angMom_cz, 2 + if (angMom_cz > 0) then + (angMom_ax, angMom_ay, angMom_az-1), + (angMom_cx, angMom_cy, angMom_cz-1), + (angMom_cx, angMom_cy, angMom_cz-2), + angMom_az,angMom_cz, 2 + else if (angMom_cy > 0) then + (angMom_ax, angMom_ay-1, angMom_az), + (angMom_cx, angMom_cy-1, angMom_cz), + (angMom_cx, angMom_cy-2, angMom_cz), + angMom_ay,angMom_cy, 1 + else + (angMom_ax-1, angMom_ay, angMom_az), + (angMom_cx-1, angMom_cy, angMom_cz), + (angMom_cx-2, angMom_cy, angMom_cz), + angMom_ax,angMom_cx, 0 in if cxyz < 1 then empty else let f1 = @@ -140,7 +138,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) vrr angMom_a cm totAngMom_a (totAngMom_c-1) in Array.init maxsze (fun m -> - (* 9_232_029 *) f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) ) + f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) ) in let result = if cxyz < 2 then result else @@ -152,7 +150,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) let v3 = vrr angMom_a cmm totAngMom_a (totAngMom_c-2) in - Array.init maxsze (fun m -> (* 7_322_025 *) result.(m) +. + Array.init maxsze (fun m -> result.(m) +. f3 *. (v3.(m) +. (if m=maxm then 0. else expo_inv_q *. v3.(m+1)) )) ) in @@ -166,7 +164,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) vrr am cm (totAngMom_a-1) (totAngMom_c-1) in Array.init (maxsze) (fun m -> - (* 7_963_213 *) result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1))) + result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1))) in result in Zmap.add map_2d key result; @@ -180,7 +178,6 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) and hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c = - (* 8_448_486 *) if debug then begin let angMom_ax, angMom_ay, angMom_az = angMom_a @@ -194,15 +191,14 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) end; match totAngMom_b with - | 0 -> (* 0 *) (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) + | 0 -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) | 1 -> let angMom_ax, angMom_ay, angMom_az = angMom_a in - (* 5_045_008 *) let ap, xyz = match angMom_b with - | (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0 + | (_,_,1) -> (angMom_ax,angMom_ay,angMom_az+1), 2 | (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1 - | (_,_,_) -> (angMom_ax,angMom_ay,angMom_az+1), 2 + | _ -> (angMom_ax+1,angMom_ay,angMom_az), 0 in let v1 = vrr ap angMom_c (totAngMom_a+1) totAngMom_c @@ -218,12 +214,11 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) | _ -> let angMom_ax, angMom_ay, angMom_az = angMom_a and angMom_bx, angMom_by, angMom_bz = angMom_b in - (* 3_403_478 *) let bxyz, xyz = match angMom_b with - | (1,_,_) -> angMom_bx, 0 + | (_,_,1) -> angMom_bz, 2 | (_,1,_) -> angMom_by, 1 - | (_,_,_) -> angMom_bz, 2 + | _ -> angMom_bx, 0 in if (bxyz < 1) then 0. else let ap, bm = @@ -247,7 +242,6 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) and hrr angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b totAngMom_c totAngMom_d = - (* 7_738_602 *) if debug then begin let angMom_ax, angMom_ay, angMom_az = angMom_a in @@ -263,19 +257,18 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) end; match (totAngMom_b, totAngMom_d) with - | (_,0) -> (* 3_608_781 *) if (totAngMom_b = 0) then + | (_,0) -> if (totAngMom_b = 0) then (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) - else + else hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c | (_,_) -> - (* 4_130_325 *) let (angMom_cx, angMom_cy, angMom_cz) = angMom_c and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in let cp, dm, xyz = match angMom_d with - | (_,0,0) -> (* 1_524_451 *) (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0 - | (_,_,0) -> (* 1_302_937 *) (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1 - | _ -> (* 1_302_937 *) (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2 + | (_,0,0) -> (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0 + | (_,_,0) -> (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1 + | _ -> (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2 in let h1 = hrr angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1) @@ -300,7 +293,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = - (* 12850 *) let shell_a = shell_p.(0).Shell_pair.shell_a + let shell_a = shell_p.(0).Shell_pair.shell_a and shell_b = shell_p.(0).Shell_pair.shell_b and shell_c = shell_q.(0).Shell_pair.shell_a and shell_d = shell_q.(0).Shell_pair.shell_b @@ -355,18 +348,18 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q match Contracted_shell.(totAngMom shell_a, totAngMom shell_b, totAngMom shell_c, totAngMom shell_d) with | Angular_momentum.(S,S,S,S) -> - (* 14_700 *) let integral = + let integral = zero_m_array.(0) in contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral | _ -> - (* 15_577 *) let d = shell_q.(cd).Shell_pair.j in + let d = shell_q.(cd).Shell_pair.j in let map_1d = Zmap.create (4*maxm) in let map_2d = Zmap.create (Array.length class_indices) in let norm_coef_scale_q = shell_q.(cd).Shell_pair.norm_coef_scale in let norm_coef_scale = Array.map (fun v1 -> - (* 165_245 *) Array.map (fun v2 -> (* 2_011_273 *) v1 *. v2) norm_coef_scale_q + Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q ) norm_coef_scale_p |> Array.to_list |> Array.concat @@ -374,7 +367,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q (* Compute the integral class from the primitive shell quartet *) class_indices |> Array.iteri (fun i key -> - (* 2_011_273 *) let a = Zkey.to_int_array Zkey.Kind_12 key in + let a = Zkey.to_int_array Zkey.Kind_12 key in let (angMomA,angMomB,angMomC,angMomD) = ( [| a.(0) ; a.(1) ; a.(2) |], [| a.(3) ; a.(4) ; a.(5) |], @@ -412,7 +405,6 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q if schwartz_p *. schwartz_q < cutoff2 then raise NullQuartet; *) - let norm = norm_coef_scale.(i) in let coef_prod = coef_prod *. norm in let integral = @@ -436,7 +428,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q let result = Zmap.create (Array.length contracted_class) in - Array.iteri (fun i key -> (* 1_929_480 *) Zmap.add result key contracted_class.(i)) class_indices; + Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices; result @@ -444,7 +436,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q (** Computes all the two-electron integrals of the contracted shell quartet *) let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t = - (* 0 *) let shell_p = Shell_pair.create_array ~cutoff shell_a shell_b + let shell_p = Shell_pair.create_array ~cutoff shell_a shell_b and shell_q = Shell_pair.create_array ~cutoff shell_c shell_d in contracted_class_shell_pairs ~zero_m shell_p shell_q diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml index 917b025..e7965fe 100644 --- a/Basis/TwoElectronRRVectorized.ml +++ b/Basis/TwoElectronRRVectorized.ml @@ -55,9 +55,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) let result = let am, amm, amxyz, xyz = match angMom_a with - | (x,0,0) -> (* 28_336 *) (x-1,0,0),(x-2,0,0), x-1, 0 - | (x,y,0) -> (* 52_221 *) (x,y-1,0),(x,y-2,0), y-1, 1 - | (x,y,z) -> (* 87_215 *) (x,y,z-1),(x,y,z-2), z-1, 2 + | (x,0,0) -> (x-1,0,0),(x-2,0,0), x-1, 0 + | (x,y,0) -> (x,y-1,0),(x,y-2,0), y-1, 1 + | (x,y,z) -> (x,y,z-1),(x,y,z-2), z-1, 2 in if amxyz < 0 then empty else let v1 = @@ -105,22 +105,21 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) let am, cm, cmm, axyz, cxyz, xyz = let angMom_ax, angMom_ay, angMom_az = angMom_a and angMom_cx, angMom_cy, angMom_cz = angMom_c in - match angMom_c with - | (_,0,0) -> (* 321_984 *) - (angMom_ax-1, angMom_ay, angMom_az), - (angMom_cx-1, angMom_cy, angMom_cz), - (angMom_cx-2, angMom_cy, angMom_cz), - angMom_ax,angMom_cx, 0 - | (_,_,0) -> (* 612_002 *) - (angMom_ax, angMom_ay-1, angMom_az), - (angMom_cx, angMom_cy-1, angMom_cz), - (angMom_cx, angMom_cy-2, angMom_cz), - angMom_ay,angMom_cy, 1 - | _ -> (* 1_067_324 *) + if (angMom_cz > 0) then (angMom_ax, angMom_ay, angMom_az-1), (angMom_cx, angMom_cy, angMom_cz-1), (angMom_cx, angMom_cy, angMom_cz-2), angMom_az,angMom_cz, 2 + else if (angMom_cy > 0) then + (angMom_ax, angMom_ay-1, angMom_az), + (angMom_cx, angMom_cy-1, angMom_cz), + (angMom_cx, angMom_cy-2, angMom_cz), + angMom_ay,angMom_cy, 1 + else + (angMom_ax-1, angMom_ay, angMom_az), + (angMom_cx-1, angMom_cy, angMom_cz), + (angMom_cx-2, angMom_cy, angMom_cz), + angMom_ax,angMom_cx, 0 in if cxyz < 1 then empty else let f1 = @@ -201,12 +200,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) end | 1 -> let angMom_ax, angMom_ay, angMom_az = angMom_a in - (* 5_045_008 *) let ap, xyz = match angMom_b with - | (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0 + | (_,_,1) -> (angMom_ax,angMom_ay,angMom_az+1), 2 | (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1 - | (_,_,_) -> (angMom_ax,angMom_ay,angMom_az+1), 2 + | (_,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0 in let f = Coordinate.coord center_ab xyz in let v1 = @@ -220,12 +218,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) | _ -> let angMom_ax, angMom_ay, angMom_az = angMom_a and angMom_bx, angMom_by, angMom_bz = angMom_b in - (* 3_403_478 *) let bxyz, xyz = match angMom_b with - | (1,_,_) -> angMom_bx, 0 + | (_,_,1) -> angMom_bz, 2 | (_,1,_) -> angMom_by, 1 - | (_,_,_) -> angMom_bz, 2 + | (_,_,_) -> angMom_bx, 0 in if (bxyz < 1) then empty else let ap, bm = @@ -257,9 +254,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in let cp, dm, xyz = match angMom_d with - | (_,0,0) -> (* 1_524_451 *) (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0 - | (_,_,0) -> (* 1_302_937 *) (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1 - | _ -> (* 1_302_937 *) (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2 + | (_,0,0) -> (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0 + | (_,_,0) -> (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1 + | _ -> (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2 in let h1 = hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)