mirror of https://gitlab.com/scemama/QCaml.git
ERI tested with QP -> OK
This commit is contained in:
parent
73c8e48731
commit
60e374eb03
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@ -2,18 +2,26 @@ type t = Contracted_shell.t array
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(** Returns an array of the basis set per atom *)
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let of_nuclei_and_general_basis n b =
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Array.map (fun (e, center) ->
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List.assoc e b
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|> Array.map (fun (totAngMom, shell) ->
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let expo = Array.map (fun General_basis.{exponent ; coefficient} ->
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exponent) shell
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and coef = Array.map (fun General_basis.{exponent ; coefficient} ->
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coefficient) shell
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in
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Contracted_shell.create ~expo ~coef ~totAngMom ~center)
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) n
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|> Array.to_list
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|> Array.concat
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let result =
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Array.map (fun (e, center) ->
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List.assoc e b
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|> Array.map (fun (totAngMom, shell) ->
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let expo = Array.map (fun General_basis.{exponent ; coefficient} ->
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exponent) shell
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and coef = Array.map (fun General_basis.{exponent ; coefficient} ->
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coefficient) shell
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in
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Contracted_shell.create ~expo ~coef ~totAngMom ~center ~indice:0)
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) n
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|> Array.to_list
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|> Array.concat
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in
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Array.iteri (fun i x ->
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if (i > 0) then
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result.(i) <- {x with Contracted_shell.indice= (
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result.(i-1).Contracted_shell.indice + (Array.length result.(i-1).Contracted_shell.powers)) }
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) result ;
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result
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let to_string b =
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@ -25,8 +33,8 @@ let to_string b =
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----------------
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-----------------------------------------------------------------------
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Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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"
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^
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@ -7,6 +7,8 @@ type t = {
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totAngMom : Angular_momentum.t;
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size : int;
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norm_coef : (int array -> float) array;
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indice : int;
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powers : Zkey.t array;
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}
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let size a = a.size
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@ -15,6 +17,8 @@ let coef a i = a.coef.(i)
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let center a = a.center
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let totAngMom a = a.totAngMom
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let norm_coef a i = a.norm_coef.(i)
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let indice a = a.indice
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let powers a = a.powers
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let to_string s =
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@ -22,7 +26,11 @@ let to_string s =
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Coordinate.to_Bohr s.center
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in
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let open Printf in
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( sprintf "%2s %10.6f %10.6f %10.6f " (Angular_momentum.to_string s.totAngMom)
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(match s.totAngMom with
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| Angular_momentum.S -> sprintf "%3d " (s.indice+1)
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| _ -> sprintf "%3d-%-3d" (s.indice+1) (s.indice+(Array.length s.powers))
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) ^
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( sprintf "%1s %8.3f %8.3f %8.3f " (Angular_momentum.to_string s.totAngMom)
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(Coordinate.x coord) (Coordinate.y coord) (Coordinate.z coord) ) ^
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(Array.map2 (fun e c -> sprintf "%16.8e %16.8e" e c) s.expo s.coef
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|> Array.to_list |> String.concat (sprintf "\n%36s" " ") )
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@ -50,11 +58,13 @@ let compute_norm_coef s =
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) s.expo
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let create ~expo ~coef ~center ~totAngMom =
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let create ~indice ~expo ~coef ~center ~totAngMom =
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assert (Array.length expo = Array.length coef);
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assert (Array.length expo > 0);
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let tmp =
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{ expo ; coef ; center ; totAngMom ; size=Array.length expo ; norm_coef = [||]}
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{ indice ; expo ; coef ; center ; totAngMom ; size=Array.length expo ; norm_coef = [||];
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powers = Angular_momentum.zkey_array (Kind_1 totAngMom) }
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in
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{ tmp with norm_coef = compute_norm_coef tmp }
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162
Basis/ERI.ml
162
Basis/ERI.ml
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@ -31,50 +31,38 @@ let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t =
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type n_cls = { n : int ; cls : Z.t array }
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(** Write all integrals to a file *)
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(** Write all integrals to a file with the <ij|kl> convention *)
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let to_file ~filename basis =
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let oc = open_out filename in
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let key_array = Array.make 12 0 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.Contracted_shell.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 i_shift = ref 1 in
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let j_shift = ref 1 in
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let k_shift = ref 1 in
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let l_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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j_shift := 1;
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print_int basis.(i).Contracted_shell.indice ; print_newline ();
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for j=0 to i do
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k_shift := 1;
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for k=0 to i do
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l_shift := 1;
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for l=0 to k do
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(* Compute all the integrals of the class *)
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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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for i_c = 0 to (Array.length basis.(i).Contracted_shell.powers) - 1 do
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let x = Zkey.(to_int_array Kind_3 basis.(i).Contracted_shell.powers.(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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for j_c = 0 to (Array.length basis.(j).Contracted_shell.powers) - 1 do
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let x = Zkey.(to_int_array Kind_3 basis.(j).Contracted_shell.powers.(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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for k_c = 0 to (Array.length basis.(k).Contracted_shell.powers) - 1 do
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let x = Zkey.(to_int_array Kind_3 basis.(k).Contracted_shell.powers.(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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for l_c = 0 to (Array.length basis.(l).Contracted_shell.powers) - 1 do
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let x = Zkey.(to_int_array Kind_3 basis.(l).Contracted_shell.powers.(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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@ -86,25 +74,45 @@ let to_file ~filename basis =
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in
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if (abs_float value > cutoff) then
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Printf.fprintf oc "%4d %4d %4d %4d %20.12e\n"
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(!i_shift+i_c) (!j_shift+j_c) (!k_shift+k_c) (!l_shift+l_c)
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(basis.(i).Contracted_shell.indice + i_c + 1)
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(basis.(k).Contracted_shell.indice + k_c + 1)
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(basis.(j).Contracted_shell.indice + j_c + 1)
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(basis.(l).Contracted_shell.indice + l_c + 1)
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value
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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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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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@ -159,9 +167,7 @@ let to_file ~filename basis =
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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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Zkey.of_int_array Zkey.Kind_4 [|
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(!i_shift+i_c);(!j_shift+j_c);(!k_shift+k_c);(!l_shift+l_c)
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|]
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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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@ -177,27 +183,97 @@ let to_file ~filename basis =
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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 = Zmap.create (Array.length 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=0 to !i_shift - 2 do
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for j=0 to !i_shift - 2 do
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for k=0 to !i_shift - 2 do
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for l=0 to !i_shift - 2 do
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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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Zkey.of_int_array Zkey.Kind_4 [| i;j;k;l |]
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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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Zmap.find result key
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IntegralMap.find result key
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in
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Printf.fprintf oc "%4d %4d %4d %4d %20.12e\n"
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i j k l value
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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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*)
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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.Contracted_shell.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) |> Contracted_shell.to_string |> print_endline;
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basis.(j) |> Contracted_shell.to_string |> print_endline;
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basis.(k) |> Contracted_shell.to_string |> print_endline;
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basis.(l) |> Contracted_shell.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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3
Makefile
3
Makefile
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@ -4,7 +4,6 @@ INCLUDE_DIRS=Nuclei,Utils,Basis
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LIBS=
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PKGS=
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OCAMLCFLAGS="-g"
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OCAMLCFLAGS="-unsafe -noassert -safe-string"
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OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -Is $(INCLUDE_DIRS)
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MLLFILES=$(wildcard */*.mll) $(wildcard *.mll)
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MLYFILES=$(wildcard */*.mly) $(wildcard *.mly)
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@ -33,7 +32,7 @@ doc: qpackage.odocl
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$(OCAMLBUILD) $*.byte -use-ocamlfind $(PKGS)
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ln -s $*.byte $*
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%.native: $(MLFILES) $(MLIFILES) $(MLLFILES) $(MLYFILES)
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%.native: $(MLFILES) $(MLIFILES) $(MLLFILES) $(MLYFILES) %.byte
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rm -f -- $*
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$(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS)
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ln -s $*.native $*
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|
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@ -0,0 +1,8 @@
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let cutoff = 1.e-16
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(** Constants *)
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let pi = acos (-1.)
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let pi_inv = 1. /. pi
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let two_over_sq_pi = 2. /. (sqrt pi)
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let a0 = 0.529_177_210_67
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@ -2,9 +2,7 @@ type t =
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| Bohr of float array
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| Angstrom of float array
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(** Bohr radius, taken from https://physics.nist.gov/cgi-bin/cuu/Value?bohrrada0 *)
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let a0 =
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0.529_177_210_67
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let a0 = Constants.a0
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let zero = Bohr [| 0. ; 0. ; 0. |]
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@ -24,21 +22,10 @@ let to_string y =
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| Angstrom x -> (result x) ^ " Angstrom"
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let to_float_array = function
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let extract_float_array = function
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| Bohr a
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| Angstrom a -> a
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let x a = (to_float_array a).(0)
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let y a = (to_float_array a).(1)
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let z a = (to_float_array a).(2)
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let coord a = function
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| 0 -> (to_float_array a).(0)
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| 1 -> (to_float_array a).(1)
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| 2 -> (to_float_array a).(2)
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| _ -> raise (Invalid_argument "Coordinate")
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(** Linear algebra *)
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let (|.) s a =
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@ -49,10 +36,10 @@ let (|.) s a =
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let to_Angstrom = function
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| Angstrom a -> Angstrom a
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| Bohr a -> Angstrom (a0 |. Bohr a |> to_float_array)
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| Bohr a -> Angstrom (a0 |. Bohr a |> extract_float_array)
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let to_Bohr = function
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| Angstrom a -> Bohr (1./.a0 |. Angstrom a |> to_float_array)
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| Angstrom a -> Bohr (1./.a0 |. Angstrom a |> extract_float_array)
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| Bohr a -> Bohr a
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let (|-), (|+) =
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@ -76,22 +63,29 @@ let (|-), (|+) =
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)
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let dot =
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let rec op f p q =
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match (p, q) with
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| (Angstrom a, Angstrom b)
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| (Bohr a, Bohr b) -> f a b
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| (Angstrom a, Bohr b) -> op f (to_Bohr p) q
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| (Bohr a, Angstrom b) -> op f p (to_Bohr q)
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let dot p q =
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||||
let f = function
|
||||
| Bohr [|x;y;z|], Bohr [|x';y';z'|] -> x*.x' +. y*.y' +. z*.z'
|
||||
| _ -> assert false
|
||||
in
|
||||
op (fun a b ->
|
||||
match a,b with
|
||||
| [|x;y;z|], [|x';y';z'|] -> x*.x' +. y*.y' +. z*.z'
|
||||
| _ -> assert false
|
||||
)
|
||||
f (to_Bohr p, to_Bohr q)
|
||||
|
||||
|
||||
let norm u =
|
||||
sqrt @@ dot u u
|
||||
|
||||
|
||||
let rec to_float_array a =
|
||||
to_Bohr a |> extract_float_array
|
||||
|
||||
let x a = (extract_float_array @@ to_Bohr a).(0)
|
||||
let y a = (extract_float_array @@ to_Bohr a).(1)
|
||||
let z a = (extract_float_array @@ to_Bohr a).(2)
|
||||
|
||||
|
||||
let coord a = function
|
||||
| 0 -> (extract_float_array @@ to_Bohr a).(0)
|
||||
| 1 -> (extract_float_array @@ to_Bohr a).(1)
|
||||
| 2 -> (extract_float_array @@ to_Bohr a).(2)
|
||||
| _ -> raise (Invalid_argument "Coordinate")
|
||||
|
||||
|
|
|
|||
|
|
@ -1,9 +1,5 @@
|
|||
let cutoff = 1.e-50
|
||||
include Constants
|
||||
|
||||
(** Constants *)
|
||||
let pi = acos (-1.)
|
||||
let pi_inv = 1. /. pi
|
||||
let two_over_sq_pi = 2. /. (sqrt pi)
|
||||
let factmax = 150
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -3,14 +3,15 @@
|
|||
include Z
|
||||
|
||||
type kind =
|
||||
| Kind_2
|
||||
| Kind_3
|
||||
| Kind_4
|
||||
| Kind_6
|
||||
| Kind_12
|
||||
| Kind_4
|
||||
| Kind_2
|
||||
| Kind_1
|
||||
|
||||
|
||||
(** Build a Zkey from an array or 2, 3, 4, 6, or 12 integers *)
|
||||
(** Build a Zkey from an array or 1, 2, 3, 4, 6, or 12 integers *)
|
||||
let of_int_array ~kind a =
|
||||
let (<|) x a =
|
||||
Z.logor (Z.shift_left x 64) a
|
||||
|
|
@ -22,9 +23,7 @@ let of_int_array ~kind a =
|
|||
Int64.logor (Int64.shift_left x 16) (Int64.of_int a)
|
||||
in
|
||||
match kind with
|
||||
| Kind_2 -> (Int64.of_int a.(0)) <+ a.(1) |> Z.of_int64
|
||||
| Kind_3 -> (Int64.of_int a.(0)) << a.(1) << a.(2) |> Z.of_int64
|
||||
| Kind_4 -> (Int64.of_int a.(0)) <+ a.(1) <+ a.(2) <+ a.(3) |> Z.of_int64
|
||||
| Kind_6 -> (Int64.of_int a.(0)) << a.(1) << a.(2) << a.(3) << a.(4) << a.(5)
|
||||
|> Z.of_int64
|
||||
| Kind_12 ->
|
||||
|
|
@ -35,20 +34,17 @@ let of_int_array ~kind a =
|
|||
(Int64.of_int a.(6)) << a.(7) << a.(8) << a.(9) << a.(10) << a.(11)
|
||||
|> Z.of_int64
|
||||
in a <| b
|
||||
| Kind_4 -> (Int64.of_int a.(0)) <+ a.(1) <+ a.(2) <+ a.(3) |> Z.of_int64
|
||||
| Kind_2 -> (Int64.of_int a.(0)) <+ a.(1) |> Z.of_int64
|
||||
| Kind_1 -> Z.of_int a.(0)
|
||||
|
||||
|
||||
(** Transform the Zkey into an int array *)
|
||||
let to_int_array ~kind a =
|
||||
match kind with
|
||||
| Kind_2 -> [| Z.to_int @@ Z.extract a 16 16 ;
|
||||
Z.to_int @@ Z.extract a 0 16 |]
|
||||
| Kind_3 -> [| Z.to_int @@ Z.extract a 20 10 ;
|
||||
Z.to_int @@ Z.extract a 10 10 ;
|
||||
Z.to_int @@ Z.extract a 0 10 |]
|
||||
| Kind_4 -> [| Z.to_int @@ Z.extract a 48 16 ;
|
||||
Z.to_int @@ Z.extract a 32 16 ;
|
||||
Z.to_int @@ Z.extract a 16 16 ;
|
||||
Z.to_int @@ Z.extract a 0 16 |]
|
||||
| Kind_6 -> [| Z.to_int @@ Z.extract a 50 10 ;
|
||||
Z.to_int @@ Z.extract a 40 10 ;
|
||||
Z.to_int @@ Z.extract a 30 10 ;
|
||||
|
|
@ -67,6 +63,13 @@ let to_int_array ~kind a =
|
|||
Z.to_int @@ Z.extract a 20 10 ;
|
||||
Z.to_int @@ Z.extract a 10 10 ;
|
||||
Z.to_int @@ Z.extract a 0 10 |]
|
||||
| Kind_4 -> [| Z.to_int @@ Z.extract a 48 16 ;
|
||||
Z.to_int @@ Z.extract a 32 16 ;
|
||||
Z.to_int @@ Z.extract a 16 16 ;
|
||||
Z.to_int @@ Z.extract a 0 16 |]
|
||||
| Kind_2 -> [| Z.to_int @@ Z.extract a 16 16 ;
|
||||
Z.to_int @@ Z.extract a 0 16 |]
|
||||
| Kind_1 -> [| Z.to_int a |]
|
||||
|
||||
let to_string ~kind a =
|
||||
"< " ^ ( Z.to_string a ) ^ " | " ^ (
|
||||
|
|
|
|||
Loading…
Reference in New Issue