diff --git a/Basis/NucInt.ml b/Basis/NucInt.ml index b6f490a..110a419 100644 --- a/Basis/NucInt.ml +++ b/Basis/NucInt.ml @@ -121,7 +121,7 @@ let to_file ~filename basis geometry = for j_c=1 to (Array2.dim2 eni_array) do let value = eni_array.{(i_c-1),(j_c-1)} in if (value <> 0.) then - Printf.fprintf oc " %5d %5d%20.15f\n" i_c j_c value; + Printf.fprintf oc " %5d %5d %20.15f\n" i_c j_c value; done; done; Printf.printf "In: %d Out:%d\n" !inn !out ; diff --git a/Basis/OneElectronRR.ml b/Basis/OneElectronRR.ml index f4e4f66..2be685f 100644 --- a/Basis/OneElectronRR.ml +++ b/Basis/OneElectronRR.ml @@ -13,7 +13,7 @@ let chop f g = (** Horizontal and Vertical Recurrence Relations (HVRR) *) let hvrr_one_e (angMom_a, angMom_b) (totAngMom_a, totAngMom_b) - (maxm, zero_m_array) (expo_inv_p) (center_ab, center_pa, center_pc) + (maxm, zero_m_array) (expo_b) (expo_inv_p) (center_ab, center_pa, center_pc) map = @@ -45,7 +45,7 @@ let hvrr_one_e | (x,y,z) -> (x,y,z-1),(x,y,z-2), z-1, 2 in if amxyz < 0 then empty else - let f1 = Coordinate.coord center_pa xyz + let f1 = Coordinate.coord center_pa xyz and f2 = expo_inv_p *. (Coordinate.coord center_pc xyz) in if amxyz < 1 then @@ -53,7 +53,8 @@ let hvrr_one_e vrr am (totAngMom_a-1) in Array.init maxsze (fun m -> - if m = maxm then 0. else (f1 *. v1.(m) ) -. f2 *. v1.(m+1) ) + if m = maxm then (f1 *. v1.(m) ) else + (f1 *. v1.(m) ) -. f2 *. v1.(m+1) ) else let v3 = vrr amm (totAngMom_a-2) @@ -62,10 +63,10 @@ let hvrr_one_e vrr am (totAngMom_a-1) in let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in - Array.init maxsze (fun m -> + Array.init maxsze (fun m -> f1 *. v1.(m) -. (if m = maxm then 0. else - (f1 *. v1.(m+1) ) -. f2 *. v1.(m) ) - +. f3 *. (v3.(m) +. if m = maxm then 0. else + f2 *. v1.(m+1) ) + +. f3 *. (v3.(m) -. if m = maxm then 0. else expo_inv_p *. v3.(m+1)) ) in Zmap.add map key result; @@ -148,6 +149,7 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t = for ab=0 to (Array.length shell_p - 1) do + let b = shell_p.(ab).Shell_pair.j in try begin let coef_prod = shell_p.(ab).Shell_pair.coef in @@ -165,15 +167,18 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t = let center_ab = shell_p.(ab).Shell_pair.center_ab in + let center_p = + shell_p.(ab).Shell_pair.center + in let center_pa = - Coordinate.(center_ab |- shell_a.Contracted_shell.center) + Coordinate.(center_p |- shell_a.Contracted_shell.center) in for c=0 to Array.length geometry - 1 do let element, nucl_coord = geometry.(c) in let charge = Element.to_charge element |> Charge.to_float in let center_pc = - Coordinate.(shell_p.(ab).Shell_pair.center |- nucl_coord ) + Coordinate.(center_p |- nucl_coord ) in let norm_pq_sq = Coordinate.dot center_pc center_pc @@ -204,7 +209,9 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t = let integral = hvrr_one_e (angMomA, angMomB) (Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b) - (maxm, zero_m_array) shell_p.(ab).Shell_pair.expo_inv + (maxm, zero_m_array) + (Contracted_shell.expo shell_b b) + (shell_p.(ab).Shell_pair.expo_inv) (center_ab, center_pa, center_pc) map in