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https://gitlab.com/scemama/QCaml.git
synced 2024-11-19 12:32:21 +01:00
368 lines
10 KiB
OCaml
368 lines
10 KiB
OCaml
open Util
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open Lacaml.D
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open Constants
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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.Array2.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-1))/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 dense_index i j size =
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(j-1)*size + i
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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 a -> (let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
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let size = t.size in
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assert ( (i lor j lor k lor l) > 0 );
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assert ( i <= size && j <= size && k <= size && l <= size );
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Bigarray.Array2.unsafe_get a (dense_index i j size) (dense_index k l size)
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)
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| Sparse a -> let key = key_of_indices ~r1 ~r2 in
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try Hashtbl.find a 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 a -> (let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
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let size = t.size in
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assert ( (i lor j lor k lor l) > 0 );
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assert ( i <= size && j <= size && k <= size && l <= size);
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let ij = (dense_index i j size)
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and kl = (dense_index k l size)
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and il = (dense_index i l size)
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and kj = (dense_index k j size)
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and ji = (dense_index j i size)
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and lk = (dense_index l k size)
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and li = (dense_index l i size)
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and jk = (dense_index j k size)
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in
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let open Bigarray.Array2 in
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unsafe_set a ij kl value;
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unsafe_set a kj il value;
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unsafe_set a il kj value;
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unsafe_set a kl ij value;
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unsafe_set a ji lk value;
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unsafe_set a li jk value;
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unsafe_set a jk li value;
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unsafe_set a lk ji value
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)
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| Sparse a -> let key = key_of_indices ~r1 ~r2 in
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Hashtbl.replace a key value
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let increment_four_index ~r1 ~r2 ~value t =
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match t.four_index with
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| Dense a -> (let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
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let size = t.size in
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assert ( (i lor j lor k lor l) > 0 );
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assert ( i <= size && j <= size && k <= size && l <= size);
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let ij = (dense_index i j size)
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and kl = (dense_index k l size)
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and il = (dense_index i l size)
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and kj = (dense_index k j size)
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and ji = (dense_index j i size)
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and lk = (dense_index l k size)
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and li = (dense_index l i size)
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and jk = (dense_index j k size)
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in
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let open Bigarray.Array2 in
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unsafe_set a ij kl (value +. unsafe_get a ij kl) ;
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unsafe_set a kj il (value +. unsafe_get a kj il) ;
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unsafe_set a il kj (value +. unsafe_get a il kj) ;
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unsafe_set a kl ij (value +. unsafe_get a kl ij) ;
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unsafe_set a ji lk (value +. unsafe_get a ji lk) ;
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unsafe_set a li jk (value +. unsafe_get a li jk) ;
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unsafe_set a jk li (value +. unsafe_get a jk li) ;
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unsafe_set a lk ji (value +. unsafe_get a lk ji)
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)
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| Sparse a -> let key = key_of_indices ~r1 ~r2 in
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let old_value =
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try Hashtbl.find a key
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with Not_found -> 0.
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in
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Hashtbl.replace a key (old_value +. value)
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let get ~r1 ~r2 a =
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get_four_index ~r1 ~r2 a
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let set ~r1 ~r2 ~value =
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match classify_float value with
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| FP_normal -> set_four_index ~r1 ~r2 ~value
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| FP_zero
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| FP_subnormal -> fun _ -> ()
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| FP_infinite
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| FP_nan ->
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let msg =
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Printf.sprintf "FourIdxStorage.ml : set : r1 = (%d,%d) ; r2 = (%d,%d)"
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r1.first r1.second r2.first r2.second
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in
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raise (Invalid_argument msg)
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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.Array2.create Float64 Bigarray.fortran_layout (size*size) (size*size)
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in
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Bigarray.Array2.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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type element = (** Element for the stream *)
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{
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i_r1: int ;
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j_r2: int ;
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k_r1: int ;
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l_r2: int ;
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value: float
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}
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let get_phys_all_i d ~j ~k ~l =
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Array.init d.size (fun i -> get_phys d (i+1) j k l)
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let get_chem_all_i d ~j ~k ~l =
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Array.init d.size (fun i -> get_chem d (i+1) j k l)
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let get_phys_all_ji d ~k ~l =
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Array.init d.size (fun j -> get_phys_all_i d ~j:(j+1) ~k ~l)
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let get_chem_all_ji d ~k ~l =
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Array.init d.size (fun j -> get_chem_all_i d ~j:(j+1) ~k ~l)
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let to_stream d =
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let i = ref 0
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and j = ref 1
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and k = ref 1
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and l = ref 1
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in
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let rec f_dense _ =
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i := !i+1;
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if !i > !k then begin
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i := 1;
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j := !j + 1;
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if !j > !l then begin
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j := 1;
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k := !k + 1;
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if !k > !l then begin
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k := 1;
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l := !l + 1;
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end;
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end;
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end;
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if !l <= d.size then
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Some { i_r1 = !i ; j_r2 = !j ;
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k_r1 = !k ; l_r2 = !l ;
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value = get_phys d !i !j !k !l
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}
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else
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None
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in
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Stream.from f_dense
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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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to_stream data
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|> Stream.iter (fun {i_r1 ; j_r2 ; k_r1 ; l_r2 ; value} ->
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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_r1 j_r2 k_r1 l_r2 value);
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close_out oc
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let of_file ~size ~sparsity filename =
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let result = create ~size sparsity in
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let ic = Scanf.Scanning.open_in filename in
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let rec read_line () =
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let result =
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try
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Some (Scanf.bscanf ic " %d %d %d %d %f" (fun i j k l v ->
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set_phys result i j k l v))
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with End_of_file -> None
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in
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match result with
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| Some () -> read_line ()
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| None -> ()
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in
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read_line ();
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Scanf.Scanning.close_in ic;
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result
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let to_list data =
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let s =
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to_stream data
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in
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let rec append accu =
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let d =
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try Some (Stream.next s) with
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| Stream.Failure -> None
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in
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match d with
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| None -> List.rev accu
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| Some d -> append (d :: accu)
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in
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append []
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let four_index_transform coef source =
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let ao_num = Mat.dim1 coef in
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let mo_num = Mat.dim2 coef in
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let destination =
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match source.four_index with
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| Dense _ -> create ~size:mo_num `Dense
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| Sparse _ -> create ~size:mo_num `Sparse
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in
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let mo_num_2 = mo_num * mo_num in
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let ao_num_2 = ao_num * ao_num in
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let ao_mo_num = ao_num * mo_num in
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let range_mo = list_range 1 mo_num in
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let range_ao = list_range 1 ao_num in
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let u = Mat.create mo_num_2 mo_num
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and o = Mat.create ao_num ao_num_2
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and p = Mat.create ao_num_2 mo_num
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and q = Mat.create ao_mo_num mo_num
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in
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if Parallel.master then Printf.eprintf "4-idx transformation \n%!";
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let task delta =
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Mat.fill u 0.;
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List.iter (fun l ->
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if abs_float coef.{l,delta} > epsilon then
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begin
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let jk = ref 0 in
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List.iter (fun k ->
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List.iter (fun j ->
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incr jk;
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get_chem_all_i source ~j ~k ~l
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|> Array.iteri (fun i x -> o.{i+1,!jk} <- x)
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(*
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lacpy ~bc:!jk ~b:o
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(Mat.of_col_vecs [| Vec.of_array (get_chem_all_i source ~j ~k ~l) |] )
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|> ignore
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*)
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) range_ao
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) range_ao;
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(* o_i_jk *)
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let p =
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gemm ~transa:`T ~c:p o coef
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(* p_jk_alpha = \sum_i o_i_jk c_i_alpha *)
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in
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let p' =
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Bigarray.reshape_2 (Bigarray.genarray_of_array2 p) ao_num ao_mo_num
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(* p_j_kalpha *)
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in
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let q =
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gemm ~transa:`T ~c:q p' coef
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(* q_kalpha_beta = \sum_j p_j_kalpha c_j_beta *)
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in
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let q' =
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Bigarray.reshape_2 (Bigarray.genarray_of_array2 q) ao_num mo_num_2
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(* q_k_alphabeta = \sum_j p_j_kalpha c_j_beta *)
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in
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ignore @@
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gemm ~transa:`T ~beta:1. ~alpha:coef.{l,delta} ~c:u q' coef ;
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(* u_alphabeta_gamma = \sum_k q_k_alphabeta c_k_gamma *)
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end
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) range_ao;
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let u =
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Bigarray.reshape
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(Bigarray.genarray_of_array2 u)
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[| mo_num ; mo_num ; mo_num |]
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|> Bigarray.array3_of_genarray
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in
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let result = ref [] in
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List.iter (fun gamma ->
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List.iter (fun beta ->
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List.iter (fun alpha ->
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let x = u.{alpha,beta,gamma} in
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if x <> 0. then
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result := (alpha, beta, gamma, delta, x) :: !result;
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) (list_range 1 beta)
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) range_mo
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) (list_range 1 delta);
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Array.of_list !result
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in
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let n = ref 0 in
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Stream.of_list range_mo
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|> Farm.run ~f:task ~ordered:false
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|> Stream.iter (fun l ->
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if Parallel.master then (Printf.eprintf "\r%d / %d%!" !n mo_num; incr n);
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Array.iter (fun (alpha, beta, gamma, delta, x) ->
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set_chem destination alpha beta gamma delta x) l);
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if Parallel.master then Printf.eprintf "\n";
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Parallel.broadcast (lazy destination)
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