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195
Basis/ERI.ml
195
Basis/ERI.ml
@ -41,14 +41,6 @@ let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
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result
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(** Compute all the integrals of a contracted class *)
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(*
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let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t =
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TwoElectronRRVectorized.contracted_class ~zero_m shell_a shell_b shell_c shell_d
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*)
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let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t =
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TwoElectronRR.contracted_class ~zero_m shell_a shell_b shell_c shell_d
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(** Compute all the integrals of a contracted class *)
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let contracted_class_shell_pairs_vec ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
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TwoElectronRRVectorized.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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@ -253,190 +245,3 @@ let to_file ~filename eri_array =
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done;
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close_out oc
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(*
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module IntegralMap = Zmap
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let index i j k l =
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Zkey.of_int_array Zkey.Kind_4 [| i;j;k;l |]
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module Key = struct
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type t=int
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let equal (x:int) (y:int) = x = y
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let hash (x:int) = x
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end
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module IntegralMap = Hashtbl.Make(Key)
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let index i j k l =
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let f i k =
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let (p,r) =
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if i <= k then (i,k) else (k,i)
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in p+ (r*r-r)/2
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in
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let p = f i k and q = f j l in
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f p q
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let to_file ~filename basis =
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let oc = open_out filename in
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let zkey = Array.map (fun b ->
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let result =
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Angular_momentum.(zkey_array (Kind_1 b.totAngMom))
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in
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{ n=Array.length result ; cls=result }
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) basis
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in
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let key_array = Array.make 12 0 in
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let result = ref [] in
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let i_shift = ref 1 in
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for i=0 to (Array.length basis) - 1 do
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print_int !i_shift ; print_newline ();
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let j_shift = ref 1 in
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for j=0 to i do
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let k_shift = ref 1 in
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for k=0 to i do
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let l_shift = ref 1 in
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for l=0 to k do
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let cls =
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contracted_class basis.(i) basis.(j) basis.(k) basis.(l)
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in
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for i_c = 0 to zkey.(i).n - 1 do
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let x = Zkey.(to_int_array Kind_3 zkey.(i).cls.(i_c)) in
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key_array.(0) <- x.(0);
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key_array.(1) <- x.(1);
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key_array.(2) <- x.(2);
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for j_c = 0 to zkey.(j).n - 1 do
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let x = Zkey.(to_int_array Kind_3 zkey.(j).cls.(j_c)) in
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key_array.(3) <- x.(0);
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key_array.(4) <- x.(1);
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key_array.(5) <- x.(2);
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for k_c = 0 to zkey.(k).n - 1 do
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let x = Zkey.(to_int_array Kind_3 zkey.(k).cls.(k_c)) in
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key_array.(6) <- x.(0);
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key_array.(7) <- x.(1);
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key_array.(8) <- x.(2);
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for l_c = 0 to zkey.(l).n - 1 do
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let x = Zkey.(to_int_array Kind_3 zkey.(l).cls.(l_c)) in
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key_array.( 9) <- x.(0);
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key_array.(10) <- x.(1);
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key_array.(11) <- x.(2);
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let key =
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Zkey.(of_int_array Kind_12 key_array)
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in
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let value =
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Zmap.find cls key
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in
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if (abs_float value > cutoff) then
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let key =
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index (!i_shift+i_c) (!j_shift+j_c) (!k_shift+k_c) (!l_shift+l_c)
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in
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result := (key, value) :: !result
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done
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done
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done
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done;
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l_shift := !l_shift + zkey.(l).n
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done;
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k_shift := !k_shift + zkey.(k).n
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done;
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j_shift := !j_shift + zkey.(j).n
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done;
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i_shift := !i_shift + zkey.(i).n
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done
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;
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print_endline "Computation Done";
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let result = Array.of_list !result in
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let result =
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let a = IntegralMap.create (Array.length result) in
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Array.iter (fun (k,v) -> IntegralMap.add a k v) result;
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a
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in
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print_endline "Map formed";
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for i=1 to !i_shift - 1 do
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for k=1 to !i_shift - 1 do
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for j=1 to !i_shift - 1 do
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for l=1 to !i_shift - 1 do
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let key =
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index i j k l
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in
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try
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let value =
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IntegralMap.find result key
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in
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Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i j k l value
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with Not_found -> ()
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done
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done
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done
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done;
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close_out oc
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let xto_file ~filename basis =
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let zkey = Array.map (fun b ->
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let result =
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Angular_momentum.(zkey_array (Kind_1 b.totAngMom))
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in
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{ n=Array.length result ; cls=result }
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) basis
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in
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let key_array = Array.make 12 0 in
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let result = ref [] in
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let (i,j,k,l) = (1,1,1,18) in
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let (i,j,k,l) = (i-1,j-1,k-1,l-1) in
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basis.(i) |> Cs.to_string |> print_endline;
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basis.(j) |> Cs.to_string |> print_endline;
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basis.(k) |> Cs.to_string |> print_endline;
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basis.(l) |> Cs.to_string |> print_endline;
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let bi, bj, bk, bl =
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basis.(i), basis.(j), basis.(k), basis.(l)
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in
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let cls =
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(*contracted_class basis.(i) basis.(j) basis.(k) basis.(l) *)
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contracted_class bi bj bk bl
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in
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Zmap.iter (fun k v -> Printf.printf "%50s %20e\n" Zkey.(to_string Kind_12 k) v) cls;
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for i_c = 0 to zkey.(i).n - 1 do
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let x = Zkey.(to_int_array Kind_3 zkey.(i).cls.(i_c)) in
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key_array.(0) <- x.(0);
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key_array.(1) <- x.(1);
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key_array.(2) <- x.(2);
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for j_c = 0 to zkey.(j).n - 1 do
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let x = Zkey.(to_int_array Kind_3 zkey.(j).cls.(j_c)) in
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key_array.(3) <- x.(0);
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key_array.(4) <- x.(1);
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key_array.(5) <- x.(2);
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for k_c = 0 to zkey.(k).n - 1 do
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let x = Zkey.(to_int_array Kind_3 zkey.(k).cls.(k_c)) in
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key_array.(6) <- x.(0);
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key_array.(7) <- x.(1);
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key_array.(8) <- x.(2);
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for l_c = 0 to zkey.(l).n - 1 do
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let x = Zkey.(to_int_array Kind_3 zkey.(l).cls.(l_c)) in
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key_array.( 9) <- x.(0);
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key_array.(10) <- x.(1);
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key_array.(11) <- x.(2);
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let key =
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Zkey.(of_int_array Kind_12 key_array)
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in
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let value =
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Zmap.find cls key
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in
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if (abs_float value > cutoff) then
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result := (key, value) :: !result
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done
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done
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done
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done;
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List.iter (fun (k,v) -> Printf.printf "%60s %e\n" Zkey.(to_string Kind_12 k) v) !result
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;
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*)
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@ -421,16 +421,3 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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result
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(** Computes all the two-electron integrals of the contracted shell quartet *)
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let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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let shell_p = Csp.make ~cutoff shell_a shell_b
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and shell_q = Csp.make ~cutoff shell_c shell_d
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in
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match shell_p, shell_q with
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| Some shell_p, Some shell_q ->
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contracted_class_shell_pairs ~zero_m shell_p shell_q
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| _ -> Zmap.create 0
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@ -855,14 +855,3 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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(** Computes all the two-electron integrals of the contracted shell quartet *)
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let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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let shell_p = Csp.make ~cutoff shell_a shell_b
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and shell_q = Csp.make ~cutoff shell_c shell_d
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in
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match shell_p, shell_q with
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| Some shell_p, Some shell_q ->
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contracted_class_shell_pairs ~zero_m shell_p shell_q
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| _ -> Zmap.create 0
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