diff --git a/Basis/ERI.ml b/Basis/ERI.ml index 1edacad..cf2b5a8 100644 --- a/Basis/ERI.ml +++ b/Basis/ERI.ml @@ -13,6 +13,7 @@ open Bigarray norm_pq_sq : square of the distance between the centers of $\phi_p$ and $\phi_q$ *) + let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq = let exp_pq = 1. /. expo_pq_inv in let t = norm_pq_sq *. exp_pq in @@ -72,7 +73,10 @@ let to_file ~filename basis = (* Pre-compute all shell pairs *) let shell_pairs = Array.mapi (fun i shell_a -> Array.map (fun shell_b -> + (* Shell_pair.create_array shell_a shell_b) (Array.sub basis 0 (i+1)) ) basis + *) + Shell_pair.create_array shell_a shell_b) (basis) ) basis in Printf.printf "%d shells\n" (Array.length basis); @@ -117,25 +121,40 @@ let to_file ~filename basis = for i=0 to (Array.length basis) - 1 do print_int basis.(i).Contracted_shell.indice ; print_newline (); + (* for j=0 to i do + *) + for j=0 to (Array.length basis) - 1 do + (* let schwartz_p, schwartz_p_max = schwartz.(i).(j) in + *) try + (* if (schwartz_p_max < cutoff) then raise NullIntegral; + *) let shell_p = shell_pairs.(i).(j) in +(* for k=0 to i do for l=0 to k do +*) + for k=0 to (Array.length basis) - 1 do + for l=0 to (Array.length basis) - 1 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 - let swap = + let swap = Array.length shell_q < Array.length shell_p in @@ -143,14 +162,26 @@ let to_file ~filename basis = 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 + *) + contracted_class_shell_pairs shell_q shell_p else + (* contracted_class_shell_pairs_vec ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p + *) + contracted_class_shell_pairs_vec 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 shell_p shell_q else + (* contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q + *) + contracted_class_shell_pairs_vec shell_p shell_q in (* Write the data in the output file *) @@ -175,9 +206,18 @@ let to_file ~filename basis = let value = Zmap.find cls key in + eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value; + (* + eri_array.{(j_c-1),(k_c-1),(i_c-1),(l_c-1)} <- value; + eri_array.{(i_c-1),(l_c-1),(j_c-1),(k_c-1)} <- value; + eri_array.{(j_c-1),(l_c-1),(i_c-1),(k_c-1)} <- value; + eri_array.{(k_c-1),(i_c-1),(l_c-1),(j_c-1)} <- value; + eri_array.{(k_c-1),(j_c-1),(l_c-1),(i_c-1)} <- value; + eri_array.{(l_c-1),(i_c-1),(k_c-1),(j_c-1)} <- value; + eri_array.{(l_c-1),(j_c-1),(k_c-1),(i_c-1)} <- value; + *) 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; @@ -195,31 +235,16 @@ let to_file ~filename basis = Printf.printf "Computed %d non-zero ERIs in %f seconds\n" !inn (Unix.gettimeofday () -. t0); (* Print ERIs *) - for i=0 to (Array.length basis) - 1 do - print_int basis.(i).Contracted_shell.indice ; print_newline (); - for j=0 to i do - for k=0 to i do - for l=0 to k do - (* Write the data in the output file *) - Array.iteri (fun i_c _ -> - let i_c = basis.(i).Contracted_shell.indice + i_c + 1 in - Array.iteri (fun j_c _ -> - let j_c = basis.(j).Contracted_shell.indice + j_c + 1 in - Array.iteri (fun k_c _ -> - let k_c = basis.(k).Contracted_shell.indice + k_c + 1 in - Array.iteri (fun l_c _ -> - let l_c = basis.(l).Contracted_shell.indice + l_c + 1 in - let value = eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} in - if (value <> 0.) then - Printf.fprintf oc "%4d %4d %4d %4d %20.12e\n" - i_c k_c j_c l_c value; - ) basis.(l).Contracted_shell.powers - ) basis.(k).Contracted_shell.powers - ) basis.(j).Contracted_shell.powers - ) basis.(i).Contracted_shell.powers; - done; - done; + 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 (abs_float value > cutoff) then + Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c k_c j_c l_c value; + 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 7ad24c5..7d5bfd7 100644 --- a/Basis/TwoElectronRR.ml +++ b/Basis/TwoElectronRR.ml @@ -2,7 +2,6 @@ open Util open Constants let cutoff2 = cutoff *. cutoff -let debug = false exception NullQuartet @@ -24,27 +23,10 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) let maxm = totAngMom_a + totAngMom_b + totAngMom_c + totAngMom_d in let empty = Array.make (maxm+1) 0. in - if debug then begin - 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) ; - Printf.printf "%d %d %d\n" angMom_b.(0) angMom_b.(1) angMom_b.(2) ; - 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 - end - 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); (** 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 | _ -> @@ -89,45 +71,30 @@ 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 - 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) -> (* 959_629 *) if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array + | (i,0) -> (* 959_629 *) if (i>0) then vrr0 (angMom_a.(0),angMom_a.(1),angMom_a.(2)) totAngMom_a else zero_m_array | (_,_) -> (* 10_621_214 *) let maxsze = maxm+1 in - let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in + let key = Zkey.of_int_tuple (Zkey.Six + ((angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1), + (angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) ) + + in try Zmap.find map_2d key with | Not_found -> let result = - 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 + let cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] in + let xyz = 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 + | [|_;0;0|] -> (* 321_984 *) 0 + | [|_;_;0|] -> (* 612_002 *) 1 + | _ -> (* 1_067_324 *) 2 in - if cxyz < 1 then empty else + cm.(xyz) <- cm.(xyz) - 1; + if cm.(xyz) < 0 then empty else let f1 = -. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz) in @@ -143,12 +110,14 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) (* 9_232_029 *) f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) ) in let result = - if cxyz < 2 then result else + if cm.(xyz) < 1 then result else let f3 = - (float_of_int (cxyz-1)) *. expo_inv_q *. 0.5 + (float_of_int cm.(xyz)) *. expo_inv_q *. 0.5 in if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else ( + let cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] in + cmm.(xyz) <- cmm.(xyz) - 2; let v3 = vrr angMom_a cmm totAngMom_a (totAngMom_c-2) in @@ -157,9 +126,11 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) ) in let result = - if axyz < 1 || cxyz < 1 then result else + let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in + am.(xyz) <- am.(xyz) - 1; + if am.(xyz) lor cm.(xyz) < 0 then result else let f5 = - (float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5 + (float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q *. 0.5 in if (abs_float f5 < cutoff) then result else let v5 = @@ -181,29 +152,13 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) totAngMom_a totAngMom_b totAngMom_c = (* 8_448_486 *) - 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; match totAngMom_b with | 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+1,angMom_az), 1 - | (_,_,_) -> (angMom_ax,angMom_ay,angMom_az+1), 2 - in + (* 5_045_008 *) let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in + let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in + ap.(xyz) <- ap.(xyz) + 1; let v1 = vrr ap angMom_c (totAngMom_a+1) totAngMom_c in @@ -216,22 +171,17 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) 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 - (* 3_403_478 *) - let bxyz, xyz = - match angMom_b with - | (1,_,_) -> angMom_bx, 0 - | (_,1,_) -> angMom_by, 1 - | (_,_,_) -> angMom_bz, 2 + (* 3_403_478 *) let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] + and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |] + and xyz = + match angMom_b with + | [|_;0;0|] -> (* 677_315 *) 0 + | [|_;_;0|] -> (* 1_136_646 *) 1 + | _ -> (* 1_589_517 *) 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 + ap.(xyz) <- ap.(xyz) + 1; + bm.(xyz) <- bm.(xyz) - 1; + if (bm.(xyz) < 0) then 0. else let h1 = hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c in @@ -248,19 +198,6 @@ let hvrr_two_e (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 - 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) -> (* 3_608_781 *) if (totAngMom_b = 0) then @@ -268,15 +205,16 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) 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 = + (* 4_130_325 *) let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] + and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |] + and 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|] -> (* 1_524_451 *) 0 + | [|_;_;0|] -> (* 1_302_937 *) 1 + | _ -> (* 1_302_937 *) 2 in + cp.(xyz) <- cp.(xyz) + 1; + dm.(xyz) <- dm.(xyz) - 1; let h1 = hrr angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1) in @@ -288,12 +226,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) h1 +. f2 *. h2 in - hrr - (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 + hrr angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b totAngMom_c totAngMom_d diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml index 307370e..f17ecae 100644 --- a/Basis/TwoElectronRRVectorized.ml +++ b/Basis/TwoElectronRRVectorized.ml @@ -53,10 +53,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] and xyz = - match (angMom_a.(0),angMom_a.(1),angMom_a.(2)) with - | (0,0,_) -> 2 - | (0,_,_) -> 1 - | _ -> 0 + match angMom_a with + | [|0;0;_|] -> 2 + | [|0;_;_|] -> 1 + | _ -> 0 in am.(xyz) <- am.(xyz) - 1; amm.(xyz) <- amm.(xyz) - 2; @@ -112,10 +112,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) and cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] and cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] and xyz = - match (angMom_c.(0),angMom_c.(1),angMom_c.(2)) with - | (0,0,_) -> 2 - | (0,_,_) -> 1 - | _ -> 0 + match angMom_c with + | [|0;0;_|] -> 2 + | [|0;_;_|] -> 1 + | _ -> 0 in am.(xyz) <- am.(xyz) - 1; cm.(xyz) <- cm.(xyz) - 1; @@ -217,10 +217,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |] and xyz = - match (angMom_b.(0),angMom_b.(1),angMom_b.(2)) with - | (0,0,_) -> 2 - | (0,_,_) -> 1 - | _ -> 0 + match angMom_b with + | [|0;0;_|] -> 2 + | [|0;_;_|] -> 1 + | _ -> 0 in ap.(xyz) <- ap.(xyz) + 1; bm.(xyz) <- bm.(xyz) - 1; @@ -244,10 +244,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |] and xyz = - match (angMom_d.(0),angMom_d.(1),angMom_d.(2)) with - | (0,0,_) -> 2 - | (0,_,_) -> 1 - | _ -> 0 + match angMom_d with + | [|0;0;_|] -> 2 + | [|0;_;_|] -> 1 + | _ -> 0 in cp.(xyz) <- cp.(xyz) + 1; dm.(xyz) <- dm.(xyz) - 1;