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QCaml
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Accelerated 4idx

This commit is contained in:
Anthony Scemama 2019-04-05 16:54:38 +02:00
parent 11367c6ff7
commit 37ccd24d3e
4 changed files with 99 additions and 87 deletions
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163
Utils/FourIdxStorage.ml
View File

@ -102,78 +102,75 @@ let unsafe_set_four_index ~r1 ~r2 ~value t =
let open Bigarray.Array2 in
let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
if i=k then
if j=l then
begin
unsafe_set t.two_index i j value;
unsafe_set t.two_index j i value;
end
else
let () =
if i=k then
begin
if j=l then
begin
unsafe_set t.two_index i j value;
unsafe_set t.two_index j i value;
end;
unsafe_set t.three_index (dense_index j l t.size) i value;
unsafe_set t.three_index (dense_index l j t.size) i value;
end
else if j=l then
begin
unsafe_set t.three_index (dense_index i k t.size) j value;
unsafe_set t.three_index (dense_index k i t.size) j value;
end
else if j=l then
begin
unsafe_set t.three_index (dense_index i k t.size) j value;
unsafe_set t.three_index (dense_index k i t.size) j value;
end
else if i=l then
if j=k then
begin
unsafe_set t.two_index_anti i j value;
unsafe_set t.two_index_anti j i value;
end
else
else if i=l then
begin
if j=k then
begin
unsafe_set t.two_index_anti i j value;
unsafe_set t.two_index_anti j i value;
end;
unsafe_set t.three_index_anti (dense_index j k t.size) i value;
unsafe_set t.three_index_anti (dense_index k j t.size) i value;
end
else if j=k then
begin
unsafe_set t.three_index_anti (dense_index i l t.size) j value;
unsafe_set t.three_index_anti (dense_index l i t.size) j value;
end
else if j=k then
begin
unsafe_set t.three_index_anti (dense_index i l t.size) j value;
unsafe_set t.three_index_anti (dense_index l i t.size) j value;
end
else if i=j then
if k=l then
begin
unsafe_set t.two_index_anti i k value;
unsafe_set t.two_index_anti k i value;
end
else
(* <ii|kl> *)
else if i=j then
begin
if k=l then
begin
unsafe_set t.two_index_anti i k value;
unsafe_set t.two_index_anti k i value;
end;
unsafe_set t.three_index_anti (dense_index k l t.size) i value;
unsafe_set t.three_index_anti (dense_index l k t.size) i value;
end
else if k=l then
(* <ij|kk> *)
begin
unsafe_set t.three_index_anti (dense_index i j t.size) k value;
unsafe_set t.three_index_anti (dense_index j i t.size) k value;
end
else if k=l then
(* <ij|kk> *)
begin
unsafe_set t.three_index_anti (dense_index i j t.size) k value;
unsafe_set t.three_index_anti (dense_index j i t.size) k value;
end
in
else
match t.four_index with
| Dense a -> let ik = (dense_index i k t.size)
and jl = (dense_index j l t.size)
and ki = (dense_index k i t.size)
and lj = (dense_index l j t.size)
and ik_s = (sym_index i k)
and jl_s = (sym_index j l)
in
begin
unsafe_set a ik jl_s value;
unsafe_set a ki jl_s value;
unsafe_set a jl ik_s value;
unsafe_set a lj ik_s value;
end
| Sparse a -> let key = key_of_indices ~r1 ~r2 in
Hashtbl.replace a key value
match t.four_index with
| Dense a -> let ik = (dense_index i k t.size)
and jl = (dense_index j l t.size)
and ki = (dense_index k i t.size)
and lj = (dense_index l j t.size)
and ik_s = (sym_index i k)
and jl_s = (sym_index j l)
in
begin
unsafe_set a ik jl_s value;
unsafe_set a ki jl_s value;
unsafe_set a jl ik_s value;
unsafe_set a lj ik_s value;
end
| Sparse a -> let key = key_of_indices ~r1 ~r2 in
Hashtbl.replace a key value
let set_four_index ~r1 ~r2 ~value t =
@ -268,19 +265,37 @@ type element = (** Element for the stream *)
let get_phys_all_i d ~j ~k ~l =
Array.init d.size (fun i -> get_phys d (i+1) j k l)
Vec.init d.size (fun i -> get_phys d i j k l)
let get_chem_all_i d ~j ~k ~l =
Array.init d.size (fun i -> get_chem d (i+1) j k l)
Vec.init d.size (fun i -> get_chem d i j k l)
let get_phys_all_ji d ~k ~l =
Array.init d.size (fun j -> get_phys_all_i d ~j:(j+1) ~k ~l)
let get_phys_all_ij d ~k ~l =
Mat.init_cols d.size d.size (fun i j -> get_phys d i j k l)
let get_chem_all_ji d ~k ~l =
Array.init d.size (fun j -> get_chem_all_i d ~j:(j+1) ~k ~l)
let get_chem_all_ij d ~k ~l =
(*
if k = l then
let result =
Mat.col d.three_index k
|> Bigarray.genarray_of_array1
in
Bigarray.reshape_2 result d.size d.size
else
*)
match d.four_index with
| Dense a ->
let kl = sym_index k l in
let result =
Mat.col a kl
|> Bigarray.genarray_of_array1
in
Bigarray.reshape_2 result d.size d.size
| Sparse a ->
Mat.init_cols d.size d.size (fun i j -> get_chem d i j k l)
@ -292,16 +307,16 @@ let to_stream d =
and l = ref 1
in
let rec f_dense _ =
i := !i+1;
incr i;
if !i > !k then begin
i := 1;
j := !j + 1;
incr j;
if !j > !l then begin
j := 1;
k := !k + 1;
incr k;
if !k > !l then begin
k := 1;
l := !l + 1;
incr l;
end;
end;
end;
@ -430,18 +445,12 @@ let four_index_transform coef source =
List.iter (fun l ->
if abs_float coef.{l,delta} > epsilon then
begin
let jk = ref 0 in
let jk = ref 1 in
List.iter (fun k ->
List.iter (fun j ->
incr jk;
get_chem_all_i source ~j ~k ~l
|> Array.iteri (fun i x -> o.{i+1,!jk} <- x)
(*
lacpy ~bc:!jk ~b:o
(Mat.of_col_vecs [| Vec.of_array (get_chem_all_i source ~j ~k ~l) |] )
|> ignore
*)
) range_ao
get_chem_all_ij source ~k ~l
|> lacpy ~b:o ~bc:!jk
|> ignore;
jk := !jk + ao_num;
) range_ao;
(* o_i_jk *)

16
Utils/FourIdxStorage.mli
View File

@ -38,17 +38,17 @@ val set_chem : t -> int -> int -> int -> int -> float -> unit
val set_phys : t -> int -> int -> int -> int -> float -> unit
(** Set an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
val get_chem_all_i : t -> j:int -> k:int -> l:int -> float array
(** Get all integrals in an array [a.(i-1) =] {% $(\cdot j|kl)$ %} . *)
val get_chem_all_i : t -> j:int -> k:int -> l:int -> Vec.t
(** Get all integrals in an array [a.{i} =] {% $(\cdot j|kl)$ %} . *)
val get_phys_all_i : t -> j:int -> k:int -> l:int -> float array
(** Get all integrals in an array [a.(i-1) =] {% $\langle \cdot j|kl \rangle$ %} . *)
val get_phys_all_i : t -> j:int -> k:int -> l:int -> Vec.t
(** Get all integrals in an array [a.{i} =] {% $\langle \cdot j|kl \rangle$ %} . *)
val get_chem_all_ji : t -> k:int -> l:int -> float array array
(** Get all integrals in an array [a.(j-1).(i-1) =] {% $(\cdot \cdot|kl)$ %} . *)
val get_chem_all_ij : t -> k:int -> l:int -> Mat.t
(** Get all integrals in an array [a.{i,j} =] {% $(\cdot \cdot|kl)$ %} . *)
val get_phys_all_ji : t -> k:int -> l:int -> float array array
(** Get all integrals in an array [a.(j-1).(i-1) =] {% $\langle \cdot \cdot|kl \rangle$ %} . *)
val get_phys_all_ij : t -> k:int -> l:int -> Mat.t
(** Get all integrals in an array [a.{i,j} =] {% $\langle \cdot \cdot|kl \rangle$ %} . *)
val to_stream : t -> element Stream.t
(** Retrun the data structure as a stream. *)

4
Utils/Util.ml
View File

@ -35,10 +35,10 @@ external leadz : int64 -> int32 = "leadz_bytecode" "leadz"
let leadz i = leadz i |> Int32.to_int
exception Ctrl_C
exception SIGTERM
let () =
let f _ = raise Ctrl_C in
let f _ = raise SIGTERM in
Sys.set_signal Sys.sigint (Sys.Signal_handle f)
;;

3
run_cas.ml
View File

@ -77,11 +77,14 @@ let () =
Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
*)
(*
let pt2 = CI.pt2_en ci in
Format.fprintf ppf "CAS-EN2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
let pt2 = CI.pt2_en_reference ci in
Format.fprintf ppf "CAS-EN2 energy (reference) : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
*)
(*
let variance = CI.variance ci in