From 5e87c5edef0738bc072e3c6a2ab747b97069511b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 3 Feb 2018 19:01:30 +0100 Subject: [PATCH] Indentation --- Basis/ERI.ml | 135 +++++----- Basis/TwoElectronRR.ml | 436 +++++++++++++++---------------- Basis/TwoElectronRRVectorized.ml | 402 ++++++++++++++-------------- Utils/Util.ml | 52 ++-- 4 files changed, 513 insertions(+), 512 deletions(-) diff --git a/Basis/ERI.ml b/Basis/ERI.ml index b9337c9..b25b24b 100644 --- a/Basis/ERI.ml +++ b/Basis/ERI.ml @@ -25,10 +25,6 @@ let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq = (** Compute all the integrals of a contracted class *) -(* -let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t = - TwoElectronRRVectorized.contracted_class ~zero_m shell_a shell_b shell_c shell_d - *) let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t = TwoElectronRR.contracted_class ~zero_m shell_a shell_b shell_c shell_d @@ -41,9 +37,6 @@ let contracted_class_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float let cutoff2 = cutoff *. cutoff -(* -type n_cls = { n : int ; cls : Z.t array } -*) exception NullIntegral (* @@ -94,8 +87,8 @@ let to_file ~filename basis = print_int basis.(i).Contracted_shell.indice ; print_newline (); for j=0 to i do let schwartz_p, schwartz_p_max = schwartz.(i).(j) in - if (schwartz_p_max >= cutoff) then - icount := !icount + 1; + if (schwartz_p_max >= cutoff) then + icount := !icount + 1; done; done; Printf.printf "%d shell pairs computed in %f seconds\n" !icount (Unix.gettimeofday () -. t0); @@ -130,63 +123,71 @@ let to_file ~filename basis = for l=0 to k do let schwartz_q, schwartz_q_max = schwartz.(k).(l) in try - if schwartz_p_max *. schwartz_q_max < cutoff2 then - raise NullIntegral; - let - shell_q = shell_pairs.(k).(l) - in + if schwartz_p_max *. schwartz_q_max < cutoff2 then + raise NullIntegral; + let + shell_q = shell_pairs.(k).(l) + in - let swap = - Array.length shell_q < Array.length shell_p - in + let swap = + Array.length shell_q < Array.length shell_p + in - (* Compute all the integrals of the class *) - let cls = - if swap then - if Array.length shell_p < 2 then - contracted_class_shell_pairs ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p + (* Compute all the integrals of the class *) + let cls = + if swap then + if Array.length shell_p < 2 then + contracted_class_shell_pairs + ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p + shell_q shell_p + else + contracted_class_shell_pairs_vec + ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p + shell_q shell_p else - contracted_class_shell_pairs_vec ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p - else if Array.length shell_q < 2 then - contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q + contracted_class_shell_pairs + ~schwartz_p ~schwartz_q + shell_p shell_q else - contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q - in + contracted_class_shell_pairs_vec + ~schwartz_p ~schwartz_q + shell_p shell_q + in - (* Write the data in the output file *) - Array.iteri (fun i_c powers_i -> - let i_c = basis.(i).Contracted_shell.indice + i_c + 1 in - let xi = to_int_tuple powers_i in - Array.iteri (fun j_c powers_j -> - let j_c = basis.(j).Contracted_shell.indice + j_c + 1 in - let xj = to_int_tuple powers_j in - Array.iteri (fun k_c powers_k -> - let k_c = basis.(k).Contracted_shell.indice + k_c + 1 in - let xk = to_int_tuple powers_k in - Array.iteri (fun l_c powers_l -> - let l_c = basis.(l).Contracted_shell.indice + l_c + 1 in - let xl = to_int_tuple powers_l in - let key = - if swap then - Zkey.of_int_tuple (Zkey.Twelve (xk,xl,xi,xj)) + (* Write the data in the output file *) + Array.iteri (fun i_c powers_i -> + let i_c = basis.(i).Contracted_shell.indice + i_c + 1 in + let xi = to_int_tuple powers_i in + Array.iteri (fun j_c powers_j -> + let j_c = basis.(j).Contracted_shell.indice + j_c + 1 in + let xj = to_int_tuple powers_j in + Array.iteri (fun k_c powers_k -> + let k_c = basis.(k).Contracted_shell.indice + k_c + 1 in + let xk = to_int_tuple powers_k in + Array.iteri (fun l_c powers_l -> + let l_c = basis.(l).Contracted_shell.indice + l_c + 1 in + let xl = to_int_tuple powers_l in + let key = + if swap then + Zkey.of_int_tuple (Zkey.Twelve (xk,xl,xi,xj)) + else + Zkey.of_int_tuple (Zkey.Twelve (xi,xj,xk,xl)) + in + let value = + Zmap.find cls key + in + if (abs_float value > cutoff) then + (inn := !inn + 1; + eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value; + ) else - Zkey.of_int_tuple (Zkey.Twelve (xi,xj,xk,xl)) - in - let value = - Zmap.find cls key - in - if (abs_float value > cutoff) then - (inn := !inn + 1; - eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value; - ) - else - out := !out + 1; - ) basis.(l).Contracted_shell.powers - ) basis.(k).Contracted_shell.powers - ) basis.(j).Contracted_shell.powers - ) basis.(i).Contracted_shell.powers; - with NullIntegral -> () + out := !out + 1; + ) basis.(l).Contracted_shell.powers + ) basis.(k).Contracted_shell.powers + ) basis.(j).Contracted_shell.powers + ) basis.(i).Contracted_shell.powers; + with NullIntegral -> () done; done; with NullIntegral -> () @@ -197,15 +198,15 @@ let to_file ~filename basis = (* Print ERIs *) for i_c=1 to (Genarray.nth_dim eri_array 0) do - for j_c=1 to (Genarray.nth_dim eri_array 2) do - for k_c=1 to (Genarray.nth_dim eri_array 1) do - for l_c=1 to (Genarray.nth_dim eri_array 3) do - let value = eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} in - if (value <> 0.) then - Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c k_c j_c l_c value; - done; + for j_c=1 to (Genarray.nth_dim eri_array 2) do + for k_c=1 to (Genarray.nth_dim eri_array 1) do + for l_c=1 to (Genarray.nth_dim eri_array 3) do + let value = eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} in + if (value <> 0.) then + Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c k_c j_c l_c value; + done; + done; done; - done; done; Printf.printf "In: %d Out:%d\n" !inn !out ; close_out oc diff --git a/Basis/TwoElectronRR.ml b/Basis/TwoElectronRR.ml index 0b09d07..180b4fb 100644 --- a/Basis/TwoElectronRR.ml +++ b/Basis/TwoElectronRR.ml @@ -33,19 +33,19 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) Printf.printf "%d %d %d\n" angMom_c.(0) angMom_c.(1) angMom_c.(2) ; Printf.printf "%d %d %d\n" angMom_d.(0) angMom_d.(1) angMom_d.(2) ; 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 - (Coordinate.coord center_ab 0) (Coordinate.coord center_ab 1) (Coordinate.coord center_ab 2) - (Coordinate.coord center_cd 0) (Coordinate.coord center_cd 1) (Coordinate.coord center_cd 2) - (Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2) + expo_inv_p expo_inv_q + (Coordinate.coord center_ab 0) (Coordinate.coord center_ab 1) (Coordinate.coord center_ab 2) + (Coordinate.coord center_cd 0) (Coordinate.coord center_cd 1) (Coordinate.coord center_cd 2) + (Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2) end; (** Vertical recurrence relations *) let rec vrr0 angMom_a totAngMom_a = 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; + 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 -> zero_m_array @@ -55,47 +55,47 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) try Zmap.find map_1d key with | Not_found -> - let result = - let am, amm, amxyz, xyz = - match angMom_a with - | (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 = - vrr0 am (totAngMom_a-1) - in - let f1 = expo_inv_p *. (Coordinate.coord center_pq xyz) - and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz) - in - if amxyz < 1 then - Array.init maxsze (fun 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 -> - (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)) - ) - in Zmap.add map_1d key result; - result + let result = + let am, amm, amxyz, xyz = + match angMom_a with + | (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 = + vrr0 am (totAngMom_a-1) + in + let f1 = expo_inv_p *. (Coordinate.coord center_pq xyz) + and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz) + in + if amxyz < 1 then + Array.init maxsze (fun 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 -> + (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)) + ) + in Zmap.add map_1d key result; + result and vrr angMom_a angMom_c totAngMom_a totAngMom_c = if debug then - begin - let angMom_ax, angMom_ay, angMom_az = angMom_a in - let angMom_cx, angMom_cy, angMom_cz = angMom_c in - Printf.printf "vrr : %d %d : %d %d %d %d %d %d\n" totAngMom_a totAngMom_c - angMom_ax angMom_ay angMom_az angMom_cx angMom_cy angMom_cz - end; + begin + let angMom_ax, angMom_ay, angMom_az = angMom_a in + let angMom_cx, angMom_cy, angMom_cz = angMom_c in + Printf.printf "vrr : %d %d : %d %d %d %d %d %d\n" totAngMom_a totAngMom_c + angMom_ax angMom_ay angMom_az angMom_cx angMom_cy angMom_cz + end; match (totAngMom_a, totAngMom_c) with | (i,0) -> if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array @@ -104,71 +104,71 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) try Zmap.find map_2d key with | Not_found -> + let result = + let am, cm, cmm, axyz, cmxyz, 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-1, 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 + | _ -> (* 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-1, 2 + in + if cmxyz < 0 then empty else + let f1 = + -. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz) + in + let f2 = + expo_inv_q *. (Coordinate.coord center_pq xyz) + in let result = - let am, cm, cmm, axyz, cmxyz, 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-1, 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 - | _ -> (* 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-1, 2 - in - if cmxyz < 0 then empty else - let f1 = - -. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz) - in - let f2 = - expo_inv_q *. (Coordinate.coord center_pq xyz) - in - let result = - if ( (abs_float f1 < cutoff) && (abs_float f2 < cutoff) ) then empty else - let v1 = - vrr angMom_a cm totAngMom_a (totAngMom_c-1) - in - Array.init maxsze (fun m -> - f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) ) - in - let result = - if cmxyz < 1 then result else - let f3 = - (float_of_int cmxyz) *. expo_inv_q *. 0.5 - in - if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else - ( - let v3 = - vrr angMom_a cmm totAngMom_a (totAngMom_c-2) - in - Array.init maxsze (fun m -> result.(m) +. - f3 *. (v3.(m) +. (if m=maxm then 0. else expo_inv_q *. v3.(m+1)) )) - ) - in - let result = - if (axyz < 1) || (cmxyz < 0) then result else - let f5 = - (float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5 - in - if (abs_float f5 < cutoff) then result else - let v5 = - vrr am cm (totAngMom_a-1) (totAngMom_c-1) - in - Array.init (maxsze) (fun m -> - result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1))) - in - result - in Zmap.add map_2d key result; - result + if ( (abs_float f1 < cutoff) && (abs_float f2 < cutoff) ) then empty else + let v1 = + vrr angMom_a cm totAngMom_a (totAngMom_c-1) + in + Array.init maxsze (fun m -> + f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) ) + in + let result = + if cmxyz < 1 then result else + let f3 = + (float_of_int cmxyz) *. expo_inv_q *. 0.5 + in + if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else + ( + let v3 = + vrr angMom_a cmm totAngMom_a (totAngMom_c-2) + in + Array.init maxsze (fun m -> result.(m) +. + f3 *. (v3.(m) +. (if m=maxm then 0. else expo_inv_q *. v3.(m+1)) )) + ) + in + let result = + if (axyz < 1) || (cmxyz < 0) then result else + let f5 = + (float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5 + in + if (abs_float f5 < cutoff) then result else + let v5 = + vrr am cm (totAngMom_a-1) (totAngMom_c-1) + in + Array.init (maxsze) (fun m -> + result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1))) + in + result + in Zmap.add map_2d key result; + result @@ -179,88 +179,88 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) totAngMom_a totAngMom_b totAngMom_c = if debug then - begin - let angMom_ax, angMom_ay, angMom_az = angMom_a - and angMom_bx, angMom_by, angMom_bz = angMom_b - and angMom_cx, angMom_cy, angMom_cz = angMom_c in - Printf.printf "hrr0: %d %d %d : %d %d %d %d %d %d %d %d %d\n" - totAngMom_a totAngMom_b totAngMom_c - angMom_ax angMom_ay angMom_az - angMom_bx angMom_by angMom_bz - angMom_cx angMom_cy angMom_cz - end; + begin + let angMom_ax, angMom_ay, angMom_az = angMom_a + and angMom_bx, angMom_by, angMom_bz = angMom_b + and angMom_cx, angMom_cy, angMom_cz = angMom_c in + Printf.printf "hrr0: %d %d %d : %d %d %d %d %d %d %d %d %d\n" + totAngMom_a totAngMom_b totAngMom_c + angMom_ax angMom_ay angMom_az + angMom_bx angMom_by angMom_bz + angMom_cx angMom_cy angMom_cz + end; match totAngMom_b with | 0 -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) | 1 -> - let angMom_ax, angMom_ay, angMom_az = angMom_a in - let ap, xyz = - match angMom_b with - | (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0 - | (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1 - | _ -> (angMom_ax,angMom_ay,angMom_az+1), 2 - in - let v1 = - vrr ap angMom_c (totAngMom_a+1) totAngMom_c - in - let f2 = - (Coordinate.coord center_ab xyz) - in - if (abs_float f2 < cutoff) then v1.(0) else - let v2 = - vrr angMom_a angMom_c totAngMom_a totAngMom_c - in - v1.(0) +. f2 *. v2.(0) - | _ -> - let angMom_ax, angMom_ay, angMom_az = angMom_a - and angMom_bx, angMom_by, angMom_bz = angMom_b in - let bxyz, xyz = - match angMom_b with - | (_,0,0) -> angMom_bx, 0 - | (_,_,0) -> angMom_by, 1 - | (_,_,_) -> angMom_bz, 2 + let angMom_ax, angMom_ay, angMom_az = angMom_a in + let ap, xyz = + match angMom_b with + | (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0 + | (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1 + | _ -> (angMom_ax,angMom_ay,angMom_az+1), 2 + in + let v1 = + vrr ap angMom_c (totAngMom_a+1) totAngMom_c + in + let f2 = + (Coordinate.coord center_ab xyz) + in + if (abs_float f2 < cutoff) then v1.(0) else + let v2 = + vrr angMom_a angMom_c totAngMom_a totAngMom_c in - if (bxyz < 1) then 0. else - let ap, bm = - match xyz with - | 0 -> (angMom_ax+1,angMom_ay,angMom_az),(angMom_bx-1,angMom_by,angMom_bz) - | 1 -> (angMom_ax,angMom_ay+1,angMom_az),(angMom_bx,angMom_by-1,angMom_bz) - | _ -> (angMom_ax,angMom_ay,angMom_az+1),(angMom_bx,angMom_by,angMom_bz-1) + v1.(0) +. f2 *. v2.(0) + | _ -> + let angMom_ax, angMom_ay, angMom_az = angMom_a + and angMom_bx, angMom_by, angMom_bz = angMom_b in + let bxyz, xyz = + match angMom_b with + | (_,0,0) -> angMom_bx, 0 + | (_,_,0) -> angMom_by, 1 + | (_,_,_) -> angMom_bz, 2 + in + if (bxyz < 1) then 0. else + let ap, bm = + match xyz with + | 0 -> (angMom_ax+1,angMom_ay,angMom_az),(angMom_bx-1,angMom_by,angMom_bz) + | 1 -> (angMom_ax,angMom_ay+1,angMom_az),(angMom_bx,angMom_by-1,angMom_bz) + | _ -> (angMom_ax,angMom_ay,angMom_az+1),(angMom_bx,angMom_by,angMom_bz-1) + in + let h1 = + hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c + in + let f2 = + (Coordinate.coord center_ab xyz) + in + if (abs_float f2 < cutoff) then h1 else + let h2 = + hrr0 angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c in - let h1 = - hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c - in - let f2 = - (Coordinate.coord center_ab xyz) - in - if (abs_float f2 < cutoff) then h1 else - let h2 = - hrr0 angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c - in - h1 +. f2 *. h2 + h1 +. f2 *. h2 and hrr angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b totAngMom_c totAngMom_d = if debug then - begin - let angMom_ax, angMom_ay, angMom_az = angMom_a in - let angMom_bx, angMom_by, angMom_bz = angMom_b in - let angMom_cx, angMom_cy, angMom_cz = angMom_c in - let angMom_dx, angMom_dy, angMom_dz = angMom_d in - Printf.printf "hrr : %d %d %d %d : %d %d %d %d %d %d %d %d %d %d %d %d\n" - totAngMom_a totAngMom_b totAngMom_c totAngMom_d - angMom_ax angMom_ay angMom_az - angMom_bx angMom_by angMom_bz - angMom_cx angMom_cy angMom_cz - angMom_dx angMom_dy angMom_dz - end; + begin + let angMom_ax, angMom_ay, angMom_az = angMom_a in + let angMom_bx, angMom_by, angMom_bz = angMom_b in + let angMom_cx, angMom_cy, angMom_cz = angMom_c in + let angMom_dx, angMom_dy, angMom_dz = angMom_d in + Printf.printf "hrr : %d %d %d %d : %d %d %d %d %d %d %d %d %d %d %d %d\n" + totAngMom_a totAngMom_b totAngMom_c totAngMom_d + angMom_ax angMom_ay angMom_az + angMom_bx angMom_by angMom_bz + angMom_cx angMom_cy angMom_cz + angMom_dx angMom_dy angMom_dz + end; match (totAngMom_b, totAngMom_d) with | (_,0) -> if (totAngMom_b = 0) then - (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) - else - hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c + (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) + else + hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c | (_,_) -> let (angMom_cx, angMom_cy, angMom_cz) = angMom_c and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in @@ -342,45 +342,45 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q in let zero_m_array = - zero_m ~maxm ~expo_pq_inv ~norm_pq_sq + zero_m ~maxm ~expo_pq_inv ~norm_pq_sq in begin match Contracted_shell.(totAngMom shell_a, totAngMom shell_b, totAngMom shell_c, totAngMom shell_d) with | Angular_momentum.(S,S,S,S) -> - let integral = - zero_m_array.(0) - in - contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral + let integral = + zero_m_array.(0) + in + contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral | _ -> - 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 -> + 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 -> Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q ) norm_coef_scale_p - |> Array.to_list - |> Array.concat - in + |> Array.to_list + |> Array.concat + in (* let monocentric = shell_p.(ab).Shell_pair.monocentric && shell_q.(cd).Shell_pair.monocentric in *) - (* Compute the integral class from the primitive shell quartet *) - class_indices - |> Array.iteri (fun i key -> - 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) |], - [| a.(6) ; a.(7) ; a.(8) |], - [| a.(9) ; a.(10) ; a.(11) |] ) - in - try + (* Compute the integral class from the primitive shell quartet *) + class_indices + |> Array.iteri (fun i key -> + 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) |], + [| a.(6) ; a.(7) ; a.(8) |], + [| a.(9) ; a.(10) ; a.(11) |] ) + in + try (* if monocentric then begin @@ -391,7 +391,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q raise NullQuartet end; *) - (* Schwartz screening *) + (* Schwartz screening *) (* let schwartz_p = let key = @@ -421,23 +421,23 @@ 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 = - hvrr_two_e (angMomA, angMomB, angMomC, angMomD) - (Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b, - Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d) - (maxm, zero_m_array) - (Contracted_shell.expo shell_b b, Contracted_shell.expo shell_d d) - (shell_p.(ab).Shell_pair.expo_inv, shell_q.(cd).Shell_pair.expo_inv) - (shell_p.(ab).Shell_pair.center_ab, shell_q.(cd).Shell_pair.center_ab, center_pq) - map_1d map_2d - in - contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral - with NullQuartet -> () - ) + let norm = norm_coef_scale.(i) in + let coef_prod = coef_prod *. norm in + let integral = + hvrr_two_e (angMomA, angMomB, angMomC, angMomD) + (Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b, + Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d) + (maxm, zero_m_array) + (Contracted_shell.expo shell_b b, Contracted_shell.expo shell_d d) + (shell_p.(ab).Shell_pair.expo_inv, shell_q.(cd).Shell_pair.expo_inv) + (shell_p.(ab).Shell_pair.center_ab, shell_q.(cd).Shell_pair.center_ab, center_pq) + map_1d map_2d + in + contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral + with NullQuartet -> () + ) end - with NullQuartet -> () + with NullQuartet -> () done done; diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml index e0260ab..812c4b6 100644 --- a/Basis/TwoElectronRRVectorized.ml +++ b/Basis/TwoElectronRRVectorized.ml @@ -43,8 +43,8 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) in let f = expo_b *. (Coordinate.coord center_ab xyz) in Array.init ncoef (fun k -> coef_prod.(k) *. expo_inv_p *. - ( (Coordinate.coord center_pq.(k) xyz) *. zero_m_array.(m+1).(k) - -. f *. zero_m_array.(m).(k) ) ) + ( (Coordinate.coord center_pq.(k) xyz) *. zero_m_array.(m+1).(k) + -. f *. zero_m_array.(m).(k) ) ) | 0 -> Array.map2 ( *. ) zero_m_array.(m) coef_prod | totAngMom_a -> let key = Zkey.of_int_tuple (Zkey.Three angMom_a) @@ -52,138 +52,138 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) try Zmap.find map_1d.(m) key with | Not_found -> - let result = - let am, amm, amxyz, xyz = - match angMom_a with - | (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 = - let f = - -. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz) - in - if (abs_float f < cutoff) then empty else - Array.map (fun v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) ) - in - let p1 = - - Array.mapi (fun k v2k -> v1.(k) +. expo_inv_p *. (Coordinate.coord center_pq.(k) xyz) *. v2k) (vrr0_v (m+1) am (totAngMom_a-1)) - in - if amxyz < 1 then p1 else - let f = (float_of_int amxyz) *. expo_inv_p *. 0.5 - in - if (abs_float f < cutoff) then empty else - let v1 = vrr0_v m amm (totAngMom_a-2) - in - let v2 = - if (abs_float (f *. expo_inv_p)) < cutoff then empty else - vrr0_v (m+1) amm (totAngMom_a-2) - in - Array.init ncoef (fun k -> p1.(k) +. - f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) - in Zmap.add map_1d.(m) key result; - result + let result = + let am, amm, amxyz, xyz = + match angMom_a with + | (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 = + let f = + -. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz) + in + if (abs_float f < cutoff) then empty else + Array.map (fun v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) ) + in + let p1 = + + Array.mapi (fun k v2k -> v1.(k) +. expo_inv_p *. (Coordinate.coord center_pq.(k) xyz) *. v2k) (vrr0_v (m+1) am (totAngMom_a-1)) + in + if amxyz < 1 then p1 else + let f = (float_of_int amxyz) *. expo_inv_p *. 0.5 + in + if (abs_float f < cutoff) then empty else + let v1 = vrr0_v m amm (totAngMom_a-2) + in + let v2 = + if (abs_float (f *. expo_inv_p)) < cutoff then empty else + vrr0_v (m+1) amm (totAngMom_a-2) + in + Array.init ncoef (fun k -> p1.(k) +. + f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) + in Zmap.add map_1d.(m) key result; + result and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c = match (totAngMom_a, totAngMom_c) with | (i,0) -> if (i>0) then - vrr0_v m angMom_a totAngMom_a - else - Array.map2 ( *. ) zero_m_array.(m) coef_prod + vrr0_v m angMom_a totAngMom_a + else + Array.map2 ( *. ) zero_m_array.(m) coef_prod | (_,_) -> let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c)) in try Zmap.find map_2d.(m) key with - | Not_found -> - let result = - begin - let am, cm, cmm, axyz, cxyz, xyz = - let (aax, aay, aaz) = angMom_a - and (acx, acy, acz) = angMom_c in - if (acz > 0) then - (aax, aay, aaz-1), - (acx, acy, acz-1), - (acx, acy, acz-2), - aaz, acz, 2 - else if (acy > 0) then - (aax, aay-1,aaz), - (acx, acy-1,acz), - (acx, acy-2,acz), - aay,acy, 1 - else - (aax-1,aay,aaz), - (acx-1,acy,acz), - (acx-2,acy,acz), - aax,acx, 0 - in + | Not_found -> + let result = + begin + let am, cm, cmm, axyz, cxyz, xyz = + let (aax, aay, aaz) = angMom_a + and (acx, acy, acz) = angMom_c in + if (acz > 0) then + (aax, aay, aaz-1), + (acx, acy, acz-1), + (acx, acy, acz-2), + aaz, acz, 2 + else if (acy > 0) then + (aax, aay-1,aaz), + (acx, acy-1,acz), + (acx, acy-2,acz), + aay,acy, 1 + else + (aax-1,aay,aaz), + (acx-1,acy,acz), + (acx-2,acy,acz), + aax,acx, 0 + in (* if cxyz < 1 then empty else *) - let f1 = - Array.init ncoef (fun k -> - expo_d.(k) *. expo_inv_q.(k) *. - (Coordinate.coord center_cd.(k) xyz) ) - in - let f2 = - Array.init ncoef (fun k -> - expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz) ) - in - let v1 = - if (at_least_one_valid f1) then - vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1) - else empty - and v2 = - if (at_least_one_valid f2) then - vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1) - else empty - in - let p1 = - Array.init ncoef (fun k -> -. v1.(k) *. f1.(k) -. v2.(k) *. f2.(k)) - in - let p2 = - if cxyz < 2 then p1 else - let fcm = - (float_of_int (cxyz-1)) *. 0.5 - in - let f1 = - Array.map (fun e -> fcm *. e) expo_inv_q - in - let f2 = - Array.map2 ( *. ) f1 expo_inv_q - in - let v1 = - if (at_least_one_valid f1) then - vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2) - else empty - in - let v2 = - if (at_least_one_valid f2) then - vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) - else empty - in - Array.init ncoef (fun k -> p1.(k) +. f1.(k) *. v1.(k) +. f2.(k) *. v2.(k)) - in - if (axyz < 1) || (cxyz < 1) then p2 else - let fa = - (float_of_int axyz) *. expo_inv_p *. 0.5 - in - let f1 = - Array.map (fun e -> fa *. e ) expo_inv_q - in - if (at_least_one_valid f1) then - let v = - vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) - in - Array.init ncoef (fun k -> p2.(k) -. f1.(k) *. v.(k)) - else p2 - end - in Zmap.add map_2d.(m) key result; - result + let f1 = + Array.init ncoef (fun k -> + expo_d.(k) *. expo_inv_q.(k) *. + (Coordinate.coord center_cd.(k) xyz) ) + in + let f2 = + Array.init ncoef (fun k -> + expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz) ) + in + let v1 = + if (at_least_one_valid f1) then + vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1) + else empty + and v2 = + if (at_least_one_valid f2) then + vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1) + else empty + in + let p1 = + Array.init ncoef (fun k -> -. v1.(k) *. f1.(k) -. v2.(k) *. f2.(k)) + in + let p2 = + if cxyz < 2 then p1 else + let fcm = + (float_of_int (cxyz-1)) *. 0.5 + in + let f1 = + Array.map (fun e -> fcm *. e) expo_inv_q + in + let f2 = + Array.map2 ( *. ) f1 expo_inv_q + in + let v1 = + if (at_least_one_valid f1) then + vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2) + else empty + in + let v2 = + if (at_least_one_valid f2) then + vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) + else empty + in + Array.init ncoef (fun k -> p1.(k) +. f1.(k) *. v1.(k) +. f2.(k) *. v2.(k)) + in + if (axyz < 1) || (cxyz < 1) then p2 else + let fa = + (float_of_int axyz) *. expo_inv_p *. 0.5 + in + let f1 = + Array.map (fun e -> fa *. e ) expo_inv_q + in + if (at_least_one_valid f1) then + let v = + vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) + in + Array.init ncoef (fun k -> p2.(k) -. f1.(k) *. v.(k)) + else p2 + end + in Zmap.add map_2d.(m) key result; + result @@ -203,14 +203,14 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) | 1 -> let (aax, aay, aaz) = angMom_a in let ap, xyz = - match angMom_b with - | (_,_,1) -> (aax,aay,aaz+1), 2 - | (_,1,_) -> (aax,aay+1,aaz), 1 - | (_,_,_) -> (aax+1,aay,aaz), 0 + match angMom_b with + | (_,_,1) -> (aax,aay,aaz+1), 2 + | (_,1,_) -> (aax,aay+1,aaz), 1 + | (_,_,_) -> (aax+1,aay,aaz), 0 in let f = Coordinate.coord center_ab xyz in let v1 = - vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c + vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c in if (abs_float f < cutoff) then v1 else let v2 = @@ -221,36 +221,36 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) let (aax, aay, aaz) = angMom_a and (abx, aby, abz) = angMom_b in let bxyz, xyz = - match angMom_b with - | (0,0,_) -> abz, 2 - | (0,_,_) -> aby, 1 - | _ -> abx, 0 + match angMom_b with + | (0,0,_) -> abz, 2 + | (0,_,_) -> aby, 1 + | _ -> abx, 0 in if (bxyz < 1) then empty else - let ap, bm = - match xyz with - | 0 -> (aax+1,aay,aaz),(abx-1,aby,abz) - | 1 -> (aax,aay+1,aaz),(abx,aby-1,abz) - | _ -> (aax,aay,aaz+1),(abx,aby,abz-1) - in + let ap, bm = + match xyz with + | 0 -> (aax+1,aay,aaz),(abx-1,aby,abz) + | 1 -> (aax,aay+1,aaz),(abx,aby-1,abz) + | _ -> (aax,aay,aaz+1),(abx,aby,abz-1) + in let h1 = hrr0_v ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c in let f = (Coordinate.coord center_ab xyz) in if (abs_float f < cutoff) then h1 else - let h2 = - hrr0_v angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c - in Array.map2 (fun h1 h2 -> h1 +. h2 *. f) h1 h2 + let h2 = + hrr0_v angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c + in Array.map2 (fun h1 h2 -> h1 +. h2 *. f) h1 h2 and hrr_v angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b totAngMom_c totAngMom_d = match (totAngMom_b, totAngMom_d) with | (_,0) -> if (totAngMom_b = 0) then - vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c - else - hrr0_v angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c + vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c + else + hrr0_v angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c | (_,_) -> let (acx, acy, acz) = angMom_c and (adx, ady, adz) = angMom_d in @@ -314,32 +314,32 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q contracted_class.(0) <- Array.fold_left (fun accu shell_ab -> accu +. - Array.fold_left (fun accu shell_cd -> - let coef_prod = - shell_ab.Shell_pair.coef *. shell_cd.Shell_pair.coef - in - (** Screening on the product of coefficients *) - try - if (abs_float coef_prod) < 1.e-3*.cutoff then - raise NullQuartet; + Array.fold_left (fun accu shell_cd -> + let coef_prod = + shell_ab.Shell_pair.coef *. shell_cd.Shell_pair.coef + in + (** Screening on the product of coefficients *) + try + if (abs_float coef_prod) < 1.e-3*.cutoff then + raise NullQuartet; - let expo_pq_inv = - shell_ab.Shell_pair.expo_inv +. shell_cd.Shell_pair.expo_inv - in - let center_pq = - Coordinate.(shell_ab.Shell_pair.center |- shell_cd.Shell_pair.center) - in - let norm_pq_sq = - Coordinate.dot center_pq center_pq - in + let expo_pq_inv = + shell_ab.Shell_pair.expo_inv +. shell_cd.Shell_pair.expo_inv + in + let center_pq = + Coordinate.(shell_ab.Shell_pair.center |- shell_cd.Shell_pair.center) + in + let norm_pq_sq = + Coordinate.dot center_pq center_pq + in - let zero_m_array = - zero_m ~maxm:0 ~expo_pq_inv ~norm_pq_sq - in + let zero_m_array = + zero_m ~maxm:0 ~expo_pq_inv ~norm_pq_sq + in - accu +. coef_prod *. zero_m_array.(0) - with NullQuartet -> accu - ) 0. shell_q + accu +. coef_prod *. zero_m_array.(0) + with NullQuartet -> accu + ) 0. shell_q ) 0. shell_p | _ -> @@ -368,18 +368,18 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q let d = shell_cd.Shell_pair.j in (zero_m_array, shell_cd.Shell_pair.expo_inv, - Contracted_shell.expo shell_d d, shell_cd.Shell_pair.center_ab, - center_pq,coef_prod) + Contracted_shell.expo shell_d d, shell_cd.Shell_pair.center_ab, + center_pq,coef_prod) ) shell_q |> Array.to_list |> List.filter (fun (zero_m_array, expo_inv, d, center_cd, - center_pq,coef_prod) -> abs_float coef_prod >= 1.e-4 *. cutoff) + center_pq,coef_prod) -> abs_float coef_prod >= 1.e-4 *. cutoff) |> Array.of_list in let zero_m_array = Array.map (fun (zero_m_array, expo_inv, d, center_cd, - center_pq,coef_prod) -> zero_m_array) common + center_pq,coef_prod) -> zero_m_array) common and expo_inv = Array.map (fun (zero_m_array, expo_inv, d, center_cd, - center_pq,coef_prod) -> expo_inv ) common + center_pq,coef_prod) -> expo_inv ) common and d = Array.map (fun (zero_m_array, expo_inv, d, center_cd, center_pq,coef_prod) -> d) common and center_cd = Array.map (fun (zero_m_array, expo_inv, d, center_cd, @@ -393,48 +393,48 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q *) let zero_m_array = let result = Array.init (maxm+1) (fun _ -> - Array.make (Array.length coef_prod) 0.) + Array.make (Array.length coef_prod) 0.) in for m=0 to maxm do for k=0 to (Array.length coef_prod-1) do - result.(m).(k) <- zero_m_array.(k).(m) + result.(m).(k) <- zero_m_array.(k).(m) done; done; result in - (* Compute the integral class from the primitive shell quartet *) + (* Compute the integral class from the primitive shell quartet *) let map_1d = Array.init maxm (fun _ -> Zmap.create (4*maxm)) in let map_2d = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in - let norm = - let norm_coef_scale_q = shell_q.(0).Shell_pair.norm_coef_scale in - Array.map (fun v1 -> - Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q - ) norm_coef_scale_p - |> Array.to_list - |> Array.concat - in - Array.iteri (fun i key -> - 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) |], - [| a.(6) ; a.(7) ; a.(8) |], - [| a.(9) ; a.(10) ; a.(11) |] ) - in - let integral = - hvrr_two_e_vector (angMomA, angMomB, angMomC, angMomD) - (Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b, - Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d) - (maxm, zero_m_array) - (Contracted_shell.expo shell_b b, d) - (shell_ab.Shell_pair.expo_inv, expo_inv) - (shell_ab.Shell_pair.center_ab, center_cd, center_pq) - coef_prod map_1d map_2d - in - let x = Array.fold_left (+.) 0. integral in - contracted_class.(i) <- contracted_class.(i) +. x *. norm.(i) - ) class_indices + let norm = + let norm_coef_scale_q = shell_q.(0).Shell_pair.norm_coef_scale in + Array.map (fun v1 -> + Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q + ) norm_coef_scale_p + |> Array.to_list + |> Array.concat + in + Array.iteri (fun i key -> + 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) |], + [| a.(6) ; a.(7) ; a.(8) |], + [| a.(9) ; a.(10) ; a.(11) |] ) + in + let integral = + hvrr_two_e_vector (angMomA, angMomB, angMomC, angMomD) + (Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b, + Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d) + (maxm, zero_m_array) + (Contracted_shell.expo shell_b b, d) + (shell_ab.Shell_pair.expo_inv, expo_inv) + (shell_ab.Shell_pair.center_ab, center_cd, center_pq) + coef_prod map_1d map_2d + in + let x = Array.fold_left (+.) 0. integral in + contracted_class.(i) <- contracted_class.(i) +. x *. norm.(i) + ) class_indices ) shell_p end; diff --git a/Utils/Util.ml b/Utils/Util.ml index 330820b..9398dab 100644 --- a/Utils/Util.ml +++ b/Utils/Util.ml @@ -34,24 +34,24 @@ let incomplete_gamma ~alpha x = let r0 = exp (a *. log x -. x -. loggamma_a) /. a in pg_loop min_float r0 r0 1. - and q_gamma a x loggamma_a = - if x < 1. +. a then 1. -. p_gamma a x loggamma_a - else - let rec qg_loop prev res la lb w k = - if k > 1000. then failwith "q_gamma did not converge." - else if prev = res then res - else - let k_inv = 1. /. k in - let la, lb = - lb, ((k -. 1. -. a) *. (lb -. la) +. (k +. x) *. lb) *. k_inv - in - let w = w *. (k -. 1. -. a) *. k_inv in - let prev, res = res, res +. w /. (la *. lb) in - qg_loop prev res la lb w (k +. 1.) - in - let w = exp (a *. log x -. x -. loggamma_a) in - let lb = (1. +. x -. a) in - qg_loop min_float (w /. lb) 1. lb w 2.0 + and q_gamma a x loggamma_a = + if x < 1. +. a then 1. -. p_gamma a x loggamma_a + else + let rec qg_loop prev res la lb w k = + if k > 1000. then failwith "q_gamma did not converge." + else if prev = res then res + else + let k_inv = 1. /. k in + let la, lb = + lb, ((k -. 1. -. a) *. (lb -. la) +. (k +. x) *. lb) *. k_inv + in + let w = w *. (k -. 1. -. a) *. k_inv in + let prev, res = res, res +. w /. (la *. lb) in + qg_loop prev res la lb w (k +. 1.) + in + let w = exp (a *. log x -. x -. loggamma_a) in + let lb = (1. +. x -. a) in + qg_loop min_float (w /. lb) 1. lb w 2.0 in let gf = gamma_float alpha in gf *. p_gamma alpha x (log gf) @@ -62,12 +62,12 @@ let incomplete_gamma ~alpha x = let fact_memo = let rec aux accu_l accu = function - | 0 -> aux [1.] 1. 1 - | i when (i = factmax) -> - let x = (float_of_int factmax) *. accu in - List.rev (x::accu_l) - | i -> let x = (float_of_int i) *. accu in - aux (x::accu_l) x (i+1) + | 0 -> aux [1.] 1. 1 + | i when (i = factmax) -> + let x = (float_of_int factmax) *. accu in + List.rev (x::accu_l) + | i -> let x = (float_of_int i) *. accu in + aux (x::accu_l) x (i+1) in aux [] 0. 0 |> Array.of_list @@ -114,8 +114,8 @@ let boys_function ~maxm t = | 0 -> begin if t = 0. then [| 1. |] else - let sq_t = sqrt t in - [| (sq_pi_over_two /. sq_t) *. erf_float sq_t |] + let sq_t = sqrt t in + [| (sq_pi_over_two /. sq_t) *. erf_float sq_t |] end | _ -> begin