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124 lines
3.6 KiB
OCaml
124 lines
3.6 KiB
OCaml
let max_index = 1 lsl 14
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type index_pair = { first : int ; second : int }
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type storage_t =
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| Dense of (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
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| Sparse of (int, float) Hashtbl.t
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type t =
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{
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size : int ;
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four_index : storage_t ;
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}
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let key_of_indices ~r1 ~r2 =
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let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
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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 get_four_index ~r1 ~r2 t =
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match t.four_index with
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| Dense t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in t.{i,j,k,l}
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| Sparse t -> let key = key_of_indices ~r1 ~r2 in
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try Hashtbl.find t key
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with Not_found -> 0.
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let set_four_index ~r1 ~r2 ~value t =
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match t.four_index with
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| Dense t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
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t.{i,j,k,l} <- value;
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t.{k,j,i,l} <- value;
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t.{i,l,k,j} <- value;
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t.{k,l,i,j} <- value;
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t.{j,i,l,k} <- value;
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t.{j,k,l,i} <- value;
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t.{l,i,j,k} <- value;
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t.{l,k,j,i} <- value;
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| Sparse t -> let key = key_of_indices ~r1 ~r2 in
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Hashtbl.replace t key value
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let increment_four_index ~r1 ~r2 ~value x =
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match x.four_index with
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| Dense t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
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t.{i,j,k,l} <- t.{i,j,k,l} +. value;
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t.{k,j,i,l} <- t.{k,j,i,l} +. value;
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t.{i,l,k,j} <- t.{i,l,k,j} +. value;
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t.{k,l,i,j} <- t.{k,l,i,j} +. value;
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t.{j,i,l,k} <- t.{j,i,l,k} +. value;
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t.{j,k,l,i} <- t.{j,k,l,i} +. value;
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t.{l,i,j,k} <- t.{l,i,j,k} +. value;
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t.{l,k,j,i} <- t.{l,k,j,i} +. value
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| Sparse t -> let key = key_of_indices ~r1 ~r2 in
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let old_value =
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try Hashtbl.find t key
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with Not_found -> 0.
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in
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Hashtbl.replace t key (old_value +. value)
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let get ~r1 ~r2 =
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get_four_index ~r1 ~r2
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let set ~r1 ~r2 =
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set_four_index ~r1 ~r2
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let increment ~r1 ~r2 =
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increment_four_index ~r1 ~r2
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let create ~size sparsity =
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assert (size < max_index);
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let four_index =
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match sparsity with
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| `Dense ->
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let result =
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Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| size ; size ; size ; size |]
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in
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Bigarray.Genarray.fill result 0.;
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Dense result
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| `Sparse ->
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let result = Hashtbl.create (size*size+13) in
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Sparse result
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in
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{ size ; four_index }
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let size t = t.size
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(** TODO : remove epsilons *)
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let get_chem t i j k l = get ~r1:{ first=i ; second=j } ~r2:{ first=k ; second=l } t
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let get_phys t i j k l = get ~r1:{ first=i ; second=k } ~r2:{ first=j ; second=l } t
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let set_chem t i j k l value = set ~r1:{ first=i ; second=j } ~r2:{ first=k ; second=l } ~value t
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let set_phys t i j k l value = set ~r1:{ first=i ; second=k } ~r2:{ first=j ; second=l } ~value t
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(** Write all integrals to a file with the <ij|kl> convention *)
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let to_file ?(cutoff=Constants.epsilon) ~filename data =
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let oc = open_out filename in
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for l_c=1 to size data do
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for k_c=1 to l_c do
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for j_c=1 to l_c do
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for i_c=1 to k_c do
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let value = get_phys data i_c j_c k_c l_c in
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if (abs_float value > cutoff) then
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Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c j_c k_c l_c 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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close_out oc
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