diff --git a/Basis/TwoElectronRR.ml b/Basis/TwoElectronRR.ml index ae642d0..888bcae 100644 --- a/Basis/TwoElectronRR.ml +++ b/Basis/TwoElectronRR.ml @@ -20,7 +20,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) = (* Swap electrons 1 and 2 so that the max angular momentum is on 1 *) - (* if angMom_a.tot + angMom_b.tot < angMom_c.tot + angMom_d.tot then hvrr_two_e (angMom_c, angMom_d, angMom_a, angMom_b) zero_m_array @@ -31,7 +30,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) map_1d map_2d else - *) let maxm = angMom_a.tot + angMom_b.tot + angMom_c.tot + angMom_d.tot in let maxsze = maxm+1 in @@ -51,7 +49,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) match angMom_a.tot with | 0 -> zero_m_array | _ -> - let key = Zkey.of_powers (Zkey.Three angMom_a) in + let key = Zkey.of_powers_three angMom_a in try Zmap.find map_1d key with | Not_found -> @@ -93,11 +91,11 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) and vrr angMom_a angMom_c = - match (angMom_a.tot, angMom_c.tot) with + match angMom_a.tot, angMom_c.tot with | (i,0) -> if (i>0) then vrr0 angMom_a else zero_m_array | (_,_) -> - let key = Zkey.of_powers (Zkey.Six (angMom_a, angMom_c)) in + let key = Zkey.of_powers_six angMom_a angMom_c in try Zmap.find map_2d key with | Not_found -> @@ -114,15 +112,19 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) expo_inv_q *. (Coordinate.get xyz center_pq) in let result = Array.make maxsze 0. in - if ( (abs_float f1 > cutoff) || (abs_float f2 > cutoff) ) then + if axyz > 0 then begin - let v1 = - vrr angMom_a cm + let am = Powers.decr xyz angMom_a in + let f5 = + (float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5 in - for m=0 to maxm-1 do - result.(m) <- f1 *. v1.(m) -. f2 *. v1.(m+1) ; - done; - result.(maxm) <- f1 *. v1.(maxm) ; + if (abs_float f5 > cutoff) then + let v5 = + vrr am cm + in + for m=0 to maxm-1 do + result.(m) <- result.(m) -. f5 *. v5.(m+1) + done end; if cmxyz > 0 then begin @@ -143,38 +145,31 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) result.(maxm) <- result.(maxm) +. f3 *. v3.(maxm) end end; - if axyz > 0 then + if ( (abs_float f1 > cutoff) || (abs_float f2 > cutoff) ) then begin - let am = Powers.decr xyz angMom_a in - let f5 = - (float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5 + let v1 = + vrr angMom_a cm in - if (abs_float f5 > cutoff) then - let v5 = - vrr am cm - in - for m=0 to maxm-1 do - result.(m) <- result.(m) -. f5 *. v5.(m+1) - done + for m=0 to maxm-1 do + result.(m) <- result.(m) +. f1 *. v1.(m) -. f2 *. v1.(m+1) ; + done; + result.(maxm) <- result.(maxm) +. f1 *. v1.(maxm) ; end; result in Zmap.add map_2d key result; result - (* and trr angMom_a angMom_c = match (angMom_a.tot, angMom_c.tot) with | (i,0) -> if (i>0) then (vrr0 angMom_a).(0) else zero_m_array.(0) | (_,_) -> - (* - let key = Zkey.of_powers (Zkey.Six (angMom_a, angMom_c)) in + let key = Zkey.of_powers_six angMom_a angMom_c in - try Zmap.find map_2d key with + try (Zmap.find map_2d key).(0) with | Not_found -> - *) let result = let xyz = get_xyz angMom_c in let axyz = Powers.get xyz angMom_a in @@ -186,19 +181,8 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) Coordinate.get xyz center_qc +. expo_inv_q_over_p *. (Coordinate.get xyz center_pa) in - let result = - if abs_float f < cutoff then 0. else - let v1 = trr angMom_a cm in - f *. v1 - in - let result = - if axyz < 1 then result else - let f = 0.5 *. (float_of_int axyz) *. expo_inv_q in - if abs_float f < cutoff then result else - let am = Powers.decr xyz angMom_a in - let v2 = trr am cm in - result +. f *. v2 - in + let result = 0. in + let result = if cmxyz < 1 then result else let f = 0.5 *. (float_of_int cmxyz) *. expo_inv_q in @@ -207,6 +191,11 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) let v3 = trr angMom_a cmm in result +. f *. v3 in + let result = + if abs_float f < cutoff then result else + let v1 = trr angMom_a cm in + result +. f *. v1 + in let result = if cmxyz < 0 then result else let f = -. expo_inv_q_over_p in @@ -214,23 +203,31 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) let v4 = trr ap cm in result +. v4 *. f in + let result = + if axyz < 1 then result else + let f = 0.5 *. (float_of_int axyz) *. expo_inv_q in + if abs_float f < cutoff then result else + let am = Powers.decr xyz angMom_a in + let v2 = trr am cm in + result +. f *. v2 + in result in - (* - Zmap.add map_2d key result; - *) + Zmap.add map_2d key [|result|]; result - *) - + in + let vrr a c = + if maxm < 40 then (vrr a c).(0) else trr a c + in (** Horizontal recurrence relations *) - and hrr0 angMom_a angMom_b angMom_c = + let rec hrr0 angMom_a angMom_b angMom_c = match angMom_b.tot with | 1 -> @@ -238,13 +235,10 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) let ap = Powers.incr xyz angMom_a in let v1 = vrr ap angMom_c in let f2 = Coordinate.get xyz center_ab in - if (abs_float f2 < cutoff) then v1.(0) else + if (abs_float f2 < cutoff) then v1 else let v2 = vrr angMom_a angMom_c in - v1.(0) +. f2 *. v2.(0) - | 0 -> (vrr angMom_a angMom_c).(0) - (* + v1 +. f2 *. v2 | 0 -> trr angMom_a angMom_c - *) | _ -> let xyz = get_xyz angMom_b in let bxyz = Powers.get xyz angMom_b in @@ -264,10 +258,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) match (angMom_b.tot, angMom_d.tot) with | (_,0) -> if (angMom_b.tot = 0) then - (vrr angMom_a angMom_c).(0) - (* - trr angMom_a angMom_c - *) + vrr angMom_a angMom_c else hrr0 angMom_a angMom_b angMom_c | (_,_) -> diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml index 117ac8c..40c12bc 100644 --- a/Basis/TwoElectronRRVectorized.ml +++ b/Basis/TwoElectronRRVectorized.ml @@ -22,6 +22,7 @@ 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) + (center_pa, center_qc) map_1d map_2d np nq = @@ -37,7 +38,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) match angMom_a.tot with | 0 -> zero_m_array.(m) | _ -> - let key = Zkey.of_powers (Zkey.Three angMom_a) + let key = Zkey.of_powers_three angMom_a in try Zmap.find map_1d.(m) key with @@ -103,8 +104,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) | (i,0) -> Some (vrr0_v m angMom_a) | (_,_) -> - let key = Zkey.of_powers (Zkey.Six (angMom_a, angMom_c)) - in + let key = Zkey.of_powers_six angMom_a angMom_c in try Zmap.find map_2d.(m) key with | Not_found -> @@ -163,8 +163,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) done; Some f2 end - else - None + else None in let p1 = @@ -330,65 +329,184 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) result + and trr_v angMom_a angMom_c = + + match (angMom_a.tot, angMom_c.tot) with + | (i,0) -> Some (vrr0_v 0 angMom_a) + | (_,_) -> + + let key = Zkey.of_powers_six angMom_a angMom_c in + + try Zmap.find map_2d.(0) key with + | Not_found -> + let result = + let xyz = get_xyz angMom_c in + let axyz = Powers.get xyz angMom_a in + let cm = Powers.decr xyz angMom_c in + let cmxyz = Powers.get xyz cm in + let expo_inv_q_over_p = + Array.mapi (fun l expo_inv_p_l -> + let expo_p_l = 1./.expo_inv_p_l in + Array.mapi (fun k expo_inv_q_k -> + expo_inv_q_k *. expo_p_l) expo_inv_q ) expo_inv_p + in + let result = None in + + let result = + if cmxyz < 1 then result else + let f = 0.5 *. (float_of_int cmxyz) in + if abs_float f < cutoff then result else + begin + let cmm = Powers.decr xyz cm in + match result, trr_v angMom_a cmm with + | None, None -> None + | Some result, None -> Some result + | None, Some v3 -> + Some (Array.init np (fun l -> + let v3_l = v3.(l) in + Array.mapi (fun k v3_lk -> + expo_inv_q.(k) *. f *. v3_lk) v3_l + ) ) + | Some result, Some v3 -> + (Array.iteri (fun l v3_l -> + let result_l = result.(l) in + Array.iteri (fun k v3_lk -> + result_l.(k) <- result_l.(k) +. + expo_inv_q.(k) *. f *. v3_lk) v3_l + ) v3 ; Some result) + end + in + let result = + match result, trr_v angMom_a cm with + | None, None -> None + | Some result, None -> Some result + | None, Some v1 -> + Some (Array.init np (fun l -> + let v1_l = v1.(l) + and cpa = (center_pa xyz).(l) + and expo_inv_q_over_p_l = expo_inv_q_over_p.(l) + in + Array.mapi (fun k v1_lk -> + let cqc = (center_qc xyz).(k) in + (cqc +. expo_inv_q_over_p_l.(k) *. cpa) *. v1_lk + ) v1_l + ) ) + | Some result, Some v1 -> + (Array.iteri (fun l v1_l -> + let cpa = (center_pa xyz).(l) + and result_l = result.(l) + and expo_inv_q_over_p_l = expo_inv_q_over_p.(l) + in + Array.iteri (fun k v1_lk -> + let cqc = (center_qc xyz).(k) in + result_l.(k) <- result_l.(k) +. + (cqc +. expo_inv_q_over_p_l.(k) *. cpa) *. v1_lk + ) v1_l + ) v1 ; Some result) + in + let result = + if cmxyz < 0 then result else + begin + let ap = Powers.incr xyz angMom_a in + match result, trr_v ap cm with + | None, None -> None + | Some result, None -> Some result + | None, Some v4 -> + Some (Array.init np (fun l -> + let v4_l = v4.(l) in + let expo_inv_q_over_p_l = expo_inv_q_over_p.(l) in + Array.mapi (fun k v4_lk -> + -. expo_inv_q_over_p_l.(k) *. v4_lk) v4_l + ) ) + | Some result, Some v4 -> + (Array.iteri (fun l v4_l -> + let result_l = result.(l) in + Array.iteri (fun k v4_lk -> + let expo_inv_q_over_p_l = expo_inv_q_over_p.(l) in + result_l.(k) <- result_l.(k) + -. expo_inv_q_over_p_l.(k) *. v4_lk) v4_l + ) v4 ; Some result) + end + in + let result = + if axyz < 1 then result else + let f = 0.5 *. (float_of_int axyz) in + if abs_float f < cutoff then result else + begin + let am = Powers.decr xyz angMom_a in + match result, trr_v am cm with + | None, None -> None + | Some result, None -> Some result + | None, Some v2 -> + Some (Array.init np (fun l -> + let v2_l = v2.(l) in + Array.mapi (fun k v2_lk -> + expo_inv_q.(k) *. f *. v2_lk) v2_l + ) ) + | Some result, Some v2 -> + (Array.iteri (fun l v2_l -> + let result_l = result.(l) in + Array.iteri (fun k v2_lk -> + result_l.(k) <- result_l.(k) +. + expo_inv_q.(k) *. f *. v2_lk) v2_l + ) v2; Some result) + end + in result + in + Zmap.add map_2d.(0) key result; + result + in + + let sum matrix = + Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix + in + + let vrr_v a b = + let v = + if Array.length zero_m_array < 20 then vrr_v 0 a b + else trr_v a b + in + match v with + | None -> 0. + | Some matrix -> sum matrix + in (** Horizontal recurrence relations *) - and hrr0_v angMom_a angMom_b angMom_c = + let rec hrr0_v angMom_a angMom_b angMom_c = match angMom_b.tot with | 0 -> begin match (angMom_a.tot, angMom_c.tot) with - | (0,0) -> Array.fold_left (fun accu c -> - accu +. Array.fold_left (+.) 0. c) 0. zero_m_array.(0) - | (_,_) -> - begin - match vrr_v 0 angMom_a angMom_c with - | Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix - | None -> 0. - end + | (0,0) -> sum zero_m_array.(0) + | (_,_) -> vrr_v angMom_a angMom_c end | 1 -> let xyz = get_xyz angMom_b in let ap = Powers.incr xyz angMom_a in let f = Coordinate.get xyz center_ab in - let v1 = - match vrr_v 0 ap angMom_c with - | Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix - | None -> 0. - in + let v1 = vrr_v ap angMom_c in if (abs_float f < cutoff) then v1 else - let v2 = - match vrr_v 0 angMom_a angMom_c with - | Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix - | None -> 0. - in - v1 +. v2 *. f + let v2 = vrr_v angMom_a angMom_c in + v1 +. v2 *. f | _ -> let xyz = get_xyz angMom_b in let bxyz = Powers.get xyz angMom_b in if (bxyz < 0) then 0. else - let ap = Powers.incr xyz angMom_a in - let bm = Powers.decr xyz angMom_b in - let h1 = - hrr0_v ap bm angMom_c - in - let f = Coordinate.get xyz center_ab in - if abs_float f < cutoff then h1 else - let h2 = - hrr0_v angMom_a bm angMom_c - in - h1 +. h2 *. f + let ap = Powers.incr xyz angMom_a in + let bm = Powers.decr xyz angMom_b in + let h1 = hrr0_v ap bm angMom_c in + let f = Coordinate.get xyz center_ab in + if abs_float f < cutoff then h1 else + let h2 = hrr0_v angMom_a bm angMom_c in + h1 +. h2 *. f and hrr_v angMom_a angMom_b angMom_c angMom_d = match (angMom_b.tot, angMom_d.tot) with | (_,0) -> if angMom_b.tot = 0 then - begin - match vrr_v 0 angMom_a angMom_c with - | Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix - | None -> 0. - end + vrr_v angMom_a angMom_c else hrr0_v angMom_a angMom_b angMom_c | (_,_) -> @@ -568,8 +686,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q match xyz with | 0 -> Coordinate.get X cpq; | 1 -> Coordinate.get Y cpq; - | 2 -> Coordinate.get Z cpq; - | _ -> assert false + | _ -> Coordinate.get Z cpq; ) ) ) @@ -578,6 +695,44 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q | Y -> result.(1) | Z -> result.(2) in + let center_pa = + let result = + Array.init 3 (fun xyz -> + Array.init np (fun ab -> + let shell_ab = sp.(ab) in + let cpa = + shell_ab.ShellPair.center |- Contracted_shell.center shell_a + in + match xyz with + | 0 -> Coordinate.get X cpa; + | 1 -> Coordinate.get Y cpa; + | _ -> Coordinate.get Z cpa; + ) + ) + in function + | X -> result.(0) + | Y -> result.(1) + | Z -> result.(2) + in + let center_qc = + let result = + Array.init 3 (fun xyz -> + Array.init nq (fun cd -> + let shell_cd = sq.(cd) in + let cqc = + shell_cd.ShellPair.center |- Contracted_shell.center shell_c + in + match xyz with + | 0 -> Coordinate.get X cqc; + | 1 -> Coordinate.get Y cqc; + | _ -> Coordinate.get Z cqc; + ) + ) + in function + | X -> result.(0) + | Y -> result.(1) + | Z -> result.(2) + in let zero_m_array = let result = Array.init (maxm+1) (fun _ -> @@ -648,8 +803,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q if (np+nq> 24) then ( let schwartz_p = - let key = Zkey.of_powers (Zkey.Twelve - (angMom_a, angMom_b, angMom_a, angMom_b) ) + let key = Zkey.of_powers_twelve + angMom_a angMom_b angMom_a angMom_b in match schwartz_p with | None -> 1. @@ -657,8 +812,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q in if schwartz_p < cutoff then raise NullQuartet; let schwartz_q = - let key = Zkey.of_powers (Zkey.Twelve - (angMom_c, angMom_d, angMom_c, angMom_d) ) + let key = Zkey.of_powers_twelve + angMom_c angMom_d angMom_c angMom_d in match schwartz_q with | None -> 1. @@ -673,7 +828,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q (expo_b, expo_d) (expo_inv_p, expo_inv_q) (shell_p.ContractedShellPair.center_ab, - shell_q.ContractedShellPair.center_ab, center_pq) + shell_q.ContractedShellPair.center_ab, center_pq) + (center_pa, center_qc) map_1d map_2d np nq in contracted_class.(i) <- contracted_class.(i) +. integral *. norm.(i) diff --git a/Utils/Zkey.ml b/Utils/Zkey.ml index f5946f5..a0bad55 100644 --- a/Utils/Zkey.ml +++ b/Utils/Zkey.ml @@ -47,6 +47,22 @@ type kind = | Nine of (Powers.t * Powers.t * Powers.t) | Twelve of (Powers.t * Powers.t * Powers.t * Powers.t) +let of_powers_three { x=a ; y=b ; z=c ; _ } = of_int a <+ b <+ c + +let of_powers_six { x=a ; y=b ; z=c ; _ } { x=d ; y=e ; z=f ; _ } = + of_int a << b << c << d << e << f + +let of_powers_twelve { x=a ; y=b ; z=c ; _ } { x=d ; y=e ; z=f ; _ } + { x=g ; y=h ; z=i ; _ } { x=j ; y=k ; z=l ; _ } = + of_int a << b << c << d << e << f + <| g << h << i << j << k << l + +let of_powers_nine { x=a ; y=b ; z=c ; _ } { x=d ; y=e ; z=f ; _ } + { x=g ; y=h ; z=i ; _ } = + of_int a << b << c << d << e << f + <| g << h << i + + let of_powers a = match a with | Three { x=a ; y=b ; z=c ; _ } -> of_int a <+ b <+ c diff --git a/run_integrals.ml b/run_integrals.ml index 33efa5d..9c405c3 100644 --- a/run_integrals.ml +++ b/run_integrals.ml @@ -13,10 +13,8 @@ let speclist = [ ] let run ~out = - (* let gc = Gc.get () in - Gc.set { gc with minor_heap_size=(262144 / 16) }; - *) + Gc.set { gc with space_overhead = 1000 }; let out_file = match out with | None -> raise (Invalid_argument "Output file should be specified with -o")