diff --git a/Basis/Contracted_shell.ml b/Basis/Contracted_shell.ml index 47c778a..78442e1 100644 --- a/Basis/Contracted_shell.ml +++ b/Basis/Contracted_shell.ml @@ -1,4 +1,5 @@ open Util +open Constants type t = { expo : float array; diff --git a/Basis/ERI.ml b/Basis/ERI.ml index 27776fa..6f59e41 100644 --- a/Basis/ERI.ml +++ b/Basis/ERI.ml @@ -1,6 +1,7 @@ (** Electron-electron repulsion integrals *) open Util +open Constants (** (00|00)^m : Fundamental electron repulsion integral $ \int \int \phi_p(r1) 1/r_{12} \phi_q(r2) dr_1 dr_2 $ diff --git a/Basis/Shell_pair.ml b/Basis/Shell_pair.ml index f39f171..0807f9c 100644 --- a/Basis/Shell_pair.ml +++ b/Basis/Shell_pair.ml @@ -1,4 +1,5 @@ open Util +open Constants type t = { expo : float; diff --git a/Basis/TwoElectronRR.ml b/Basis/TwoElectronRR.ml index 876ef61..e83a0ae 100644 --- a/Basis/TwoElectronRR.ml +++ b/Basis/TwoElectronRR.ml @@ -1,4 +1,5 @@ open Util +open Constants let cutoff2 = cutoff *. cutoff let debug = false @@ -12,10 +13,10 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) (expo_b, expo_d) (expo_inv_p, expo_inv_q) (center_ab, center_cd, center_pq) - map + map_1d map_2d = - let totAngMom_a = Angular_momentum.to_int totAngMom_a + (* 2_011_273 *) 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 @@ -38,30 +39,27 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) (** Vertical recurrence relations *) let rec vrr0 angMom_a totAngMom_a = - if debug then + (* 1_137_164 *) if debug then Printf.printf "vrr0: %d : %d %d %d\n" totAngMom_a angMom_a.(0) angMom_a.(1) angMom_a.(2); match totAngMom_a with - | 0 -> zero_m_array + | 0 -> (* 66_288 *) zero_m_array | _ -> - let maxsze = maxm+1 in + (* 1_070_876 *) let maxsze = maxm+1 in let key = Zkey.of_int_tuple (Zkey.Three (angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) ) in - try Zmap.find map key with + try Zmap.find map_1d key with | Not_found -> let result = - let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] - and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] - in + let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in let xyz = match angMom_a with - | [|_;0;0|] -> 0 - | [|_;_;0|] -> 1 - | _ -> 2 + | [|_;0;0|] -> (* 28_336 *) 0 + | [|_;_;0|] -> (* 52_221 *) 1 + | _ -> (* 87_215 *) 2 in am.(xyz) <- am.(xyz) - 1; - amm.(xyz) <- amm.(xyz) - 2; if am.(xyz) < 0 then empty else let v1 = vrr0 am (totAngMom_a-1) @@ -69,54 +67,53 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) let f1 = expo_inv_p *. (Coordinate.coord center_pq xyz) and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz) in - if amm.(xyz) < 0 then - Array.init (maxsze) (fun m -> - if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) ) + if am.(xyz) < 1 then + Array.init maxsze (fun m -> + (* 544_860 *) if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) ) else let f3 = (float_of_int am.(xyz)) *. expo_inv_p *. 0.5 in + let amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in + let () = amm.(xyz) <- amm.(xyz) - 2 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 + Array.init maxsze (fun m -> + (* 484_257 *) (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 key result; + in Zmap.add map_1d key result; result and vrr angMom_a angMom_c totAngMom_a totAngMom_c = - if debug then + (* 11_580_843 *) if debug then Printf.printf "vrr : %d %d : %d %d %d %d %d %d\n" totAngMom_a totAngMom_c angMom_a.(0) angMom_a.(1) angMom_a.(2) angMom_c.(0) angMom_c.(1) angMom_c.(2); match (totAngMom_a, totAngMom_c) with - | (i,0) -> if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array + | (i,0) -> (* 959_629 *) if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array | (_,_) -> - let maxsze = maxm+1 in + (* 10_621_214 *) let maxsze = maxm+1 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 key with + try Zmap.find map_2d key with | Not_found -> let result = - let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] - and cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] - and cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] - and xyz = + let cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] in + let xyz = match angMom_c with - | [|_;0;0|] -> 0 - | [|_;_;0|] -> 1 - | _ -> 2 + | [|_;0;0|] -> (* 321_984 *) 0 + | [|_;_;0|] -> (* 612_002 *) 1 + | _ -> (* 1_067_324 *) 2 in - am.(xyz) <- am.(xyz) - 1; cm.(xyz) <- cm.(xyz) - 1; - cmm.(xyz) <- cmm.(xyz) - 2; if cm.(xyz) < 0 then empty else let f1 = -. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz) @@ -129,22 +126,28 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) 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)) ) + Array.init maxsze (fun m -> + (* 9_232_029 *) f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) ) in let result = - if cmm.(xyz) < 0 then result else + if cm.(xyz) < 1 then result else let f3 = (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 - Array.init (maxsze) (fun m -> result.(m) +. + Array.init maxsze (fun m -> (* 7_322_025 *) result.(m) +. f3 *. (v3.(m) +. (if m=maxm then 0. else expo_inv_q *. v3.(m+1)) )) + ) in let result = + 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 angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q *. 0.5 @@ -154,10 +157,10 @@ 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 -> - result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1))) + (* 7_963_213 *) result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1))) in result - in Zmap.add map key result; + in Zmap.add map_2d key result; result @@ -168,13 +171,13 @@ 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 = - if debug then + (* 8_448_486 *) if debug then Printf.printf "hrr0: %d %d %d : %d %d %d %d %d %d %d %d %d\n" totAngMom_a totAngMom_b totAngMom_c 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); match totAngMom_b with - | 0 -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) + | 0 -> (* 0 *) (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) | 1 -> - let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 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 = @@ -189,13 +192,13 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) in v1.(0) +. f2 *. v2.(0) | _ -> - let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(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|] -> 0 - | [|_;_;0|] -> 1 - | _ -> 2 + | [|_;0;0|] -> (* 677_315 *) 0 + | [|_;_;0|] -> (* 1_136_646 *) 1 + | _ -> (* 1_589_517 *) 2 in ap.(xyz) <- ap.(xyz) + 1; bm.(xyz) <- bm.(xyz) - 1; @@ -215,20 +218,22 @@ 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 = - if debug then + (* 7_738_602 *) if debug then 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_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); match (totAngMom_b, totAngMom_d) with - | (0,0) -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) - | (_,0) -> hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c + | (_,0) -> (* 3_608_781 *) 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 | (_,_) -> - let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] + (* 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|] -> 0 - | [|_;_;0|] -> 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; @@ -250,7 +255,7 @@ 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 = - let shell_a = shell_p.(0).Shell_pair.shell_a + (* 12850 *) 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 @@ -305,17 +310,18 @@ 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) -> - let integral = + (* 14_700 *) 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 = Zmap.create (Array.length class_indices) in + (* 15_577 *) 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 + (* 165_245 *) Array.map (fun v2 -> (* 2_011_273 *) v1 *. v2) norm_coef_scale_q ) norm_coef_scale_p |> Array.to_list |> Array.concat @@ -323,7 +329,7 @@ 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 -> - let a = Zkey.to_int_array Zkey.Kind_12 key in + (* 2_011_273 *) 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) |], @@ -363,15 +369,16 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q let norm = norm_coef_scale.(i) in - let integral = chop norm (fun () -> - hvrr_two_e (angMomA, angMomB, angMomC, angMomD) + let coef_prod = coef_prod *. norm in + let integral = + (* 2_011_273 *) 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 ) + map_1d map_2d in contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral with NullQuartet -> () @@ -384,7 +391,7 @@ 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 -> Zmap.add result key contracted_class.(i)) class_indices; + Array.iteri (fun i key -> (* 1_929_480 *) Zmap.add result key contracted_class.(i)) class_indices; result @@ -392,7 +399,7 @@ 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 = - let shell_p = Shell_pair.create_array ~cutoff shell_a shell_b + (* 0 *) 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 45e9a5f..f17ecae 100644 --- a/Basis/TwoElectronRRVectorized.ml +++ b/Basis/TwoElectronRRVectorized.ml @@ -1,5 +1,6 @@ open Util +let cutoff = Constants.cutoff let cutoff2 = cutoff *. cutoff exception NullQuartet @@ -17,7 +18,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) (expo_b, expo_d) (expo_inv_p, expo_inv_q) (center_ab, center_cd, center_pq) - coef_prod map + coef_prod map_1d map_2d = let ncoef = (Array.length coef_prod) in @@ -47,7 +48,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) in let (found, result) = - try (true, Zmap.find map.(m) key) with + try (true, Zmap.find map_1d.(m) key) with | Not_found -> (false, let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] @@ -86,7 +87,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) ) in if not found then - Zmap.add map.(m) key result; + Zmap.add map_1d.(m) key result; result and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c = @@ -105,7 +106,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) in let (found, result) = - try (true, Zmap.find map.(m) key) with + try (true, Zmap.find map_2d.(m) key) with | Not_found -> (false, let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] and cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] @@ -182,7 +183,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) ) in if not found then - Zmap.add map.(m) key result; + Zmap.add map_2d.(m) key result; result @@ -376,7 +377,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q center_pq,coef_prod) -> coef_prod) common in (* Compute the integral class from the primitive shell quartet *) - let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in + 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 -> @@ -401,11 +403,10 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q (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 - |> Array.map (fun x -> x *. norm.(i) ) + coef_prod map_1d map_2d in let x = Array.fold_left (+.) 0. integral in - contracted_class.(i) <- contracted_class.(i) +. x + contracted_class.(i) <- contracted_class.(i) +. x *. norm.(i) ) class_indices ) shell_p diff --git a/Makefile b/Makefile index a831ffe..88b43cd 100644 --- a/Makefile +++ b/Makefile @@ -43,6 +43,11 @@ doc: qpackage.odocl $(OCAMLBUILD) $*.p.native -use-ocamlfind $(PKGS) ln -s $*.p.native $* +%.p.byte: $(MLFILES) $(MLIFILES) $(MLLFILES) $(MLYFILES) + rm -f -- $* + $(OCAMLBUILD) -ocamlc ocamlcp $*.byte -use-ocamlfind $(PKGS) + ln -s $*.byte $* + clean: rm -rf _build $(ALL_EXE) $(ALL_TESTS) *.native *.byte diff --git a/Utils/Coordinate.ml b/Utils/Coordinate.ml index 95d2c71..797ee0e 100644 --- a/Utils/Coordinate.ml +++ b/Utils/Coordinate.ml @@ -1,9 +1,9 @@ +open Util + type t = | Bohr of (float * float * float) | Angstrom of (float * float * float) -let a0 = Constants.a0 - let zero = Bohr (0., 0., 0.) let of_float_triplet (x,y,z) = function @@ -35,10 +35,10 @@ let (|.) s a = let to_Angstrom = function | Angstrom a -> Angstrom a - | Bohr a -> Angstrom (a0 |. Bohr a |> extract_float_tuple) + | Bohr a -> Angstrom (Constants.a0 |. Bohr a |> extract_float_tuple) let to_Bohr = function - | Angstrom a -> Bohr (1./.a0 |. Angstrom a |> extract_float_tuple) + | Angstrom a -> Bohr (1./.Constants.a0 |. Angstrom a |> extract_float_tuple) | Bohr a -> Bohr a let (|-), (|+) = diff --git a/Utils/Util.ml b/Utils/Util.ml index 85f16f5..258b028 100644 --- a/Utils/Util.ml +++ b/Utils/Util.ml @@ -3,7 +3,7 @@ external erf_float : float -> float = "erf_float_bytecode" "erf_float" [@@unboxe external erfc_float : float -> float = "erfc_float_bytecode" "erfc_float" [@@unboxed] [@@noalloc] external gamma_float : float -> float = "gamma_float_bytecode" "gamma_float" [@@unboxed] [@@noalloc] -include Constants +open Constants let factmax = 150 diff --git a/_tags b/_tags index 3ca4638..fa92e5c 100644 --- a/_tags +++ b/_tags @@ -1,3 +1,3 @@ true: package(str,zarith) -<*.byte> : linkdep(Utils/math_functions.o) +<*.byte> : linkdep(Utils/math_functions.o), custom <*.native>: linkdep(Utils/math_functions.o)