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Improved arbitrary space

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This commit is contained in:
Anthony Scemama 2019-03-04 22:56:03 +01:00
parent b72a1e251e
commit 0f2285b557
7 changed files with 185 additions and 28 deletions
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175
CI/CI.ml
View File

@ -1,6 +1,6 @@
open Lacaml.D
module Ds = Determinant_space
module Ds = DeterminantSpace
type t =
{
@ -53,24 +53,165 @@ let h_ij mo_basis ki kj =
let create_matrix_arbitrary f det_space =
lazy (
let det =
let ndet = Ds.size det_space in
let data =
match Ds.determinants det_space with
| Ds.Arbitrary _ -> Ds.determinants_array det_space
| Ds.Arbitrary a -> a
| _ -> assert false
in
let det_alfa = data.Ds.det_alfa
and det_beta = data.Ds.det_beta
and det = data.Ds.det
and index_start = data.Ds.index_start
in
let ndet = Ds.size det_space in
let v = Vec.make0 ndet in
(** Array of (list of singles, list of doubles) in the beta spin *)
let degree_bb =
Array.map (fun det_i ->
let deg = Spindeterminant.degree det_i in
let doubles =
Array.mapi (fun i det_j ->
let d = deg det_j in
if d < 3 then
Some (i,d,det_j)
else
None
) det_beta
|> Array.to_list
|> Util.list_some
in
let singles =
List.filter (fun (i,d,det_j) -> d < 2) doubles
|> List.map (fun (i,_,det_j) -> (i,det_j))
in
let doubles =
List.map (fun (i,_,det_j) -> (i,det_j)) doubles
in
(singles, doubles)
) det_beta
in
Array.init ndet
(fun i -> let ki = det.(i) in
Printf.eprintf "%8d / %8d\r%!" i ndet;
let j = ref 1 in
Ds.determinant_stream det_space
|> Stream.iter (fun kj -> v.{!j} <- f ki kj ; incr j);
Vector.sparse_of_vec v)
|> Matrix.sparse_of_vector_array
let task (i,i_dets) =
let shift = index_start.(i) in
let result =
Array.init (index_start.(i+1) - shift)
(fun _ -> [])
in
(** Update function when ki and kj are connected *)
let update i j ki kj =
let x = f ki kj in
if abs_float x > Constants.epsilon then
result.(i - shift) <- (j, x) :: result.(i - shift) ;
in
let i_alfa = det_alfa.(i) in
let deg_a = Spindeterminant.degree i_alfa in
Array.iteri (fun j j_dets ->
let j_alfa = det_alfa.(j) in
let degree_a = deg_a j_alfa in
begin
match degree_a with
| 2 ->
Array.iteri (fun i' i_b ->
try
Array.iteri (fun j' j_b ->
if j_b >= i_b then
( if j_b = i_b then
( let i_beta = det_beta.(i_b) in
let ki = Determinant.of_spindeterminants i_alfa i_beta in
let kj = Determinant.of_spindeterminants j_alfa i_beta in
update (index_start.(i) + i')
(index_start.(j) + j' + 1) ki kj);
raise Exit)
) j_dets
with Exit -> ()
) i_dets
| 1 ->
Array.iteri (fun i' i_b ->
let i_beta = det_beta.(i_b) in
let ki = Determinant.of_spindeterminants i_alfa i_beta in
let singles, _ = degree_bb.(i_b) in
let rec aux singles j' =
match singles with
| [] -> ()
| (js, j_beta)::r_singles ->
begin
match compare js j_dets.(j') with
| -1 -> aux r_singles j'
| 0 ->
let kj =
Determinant.of_spindeterminants j_alfa j_beta
in (update
(index_start.(i) + i') (index_start.(j) + j' + 1)
ki kj;
aux r_singles (j'+1);)
| 1 -> if (j' < Array.length j_dets) then aux singles (j'+1)
| _ -> assert false
end
in aux singles 0
) i_dets
| 0 ->
Array.iteri (fun i' i_b ->
let i_beta = det_beta.(i_b) in
let ki = Determinant.of_spindeterminants i_alfa i_beta in
let _, doubles = degree_bb.(i_b) in
let rec aux doubles j' =
match doubles with
| [] -> ()
| (js, j_beta)::r_doubles ->
begin
match compare js j_dets.(j') with
| -1 -> aux r_doubles j'
| 0 ->
let kj =
Determinant.of_spindeterminants j_alfa j_beta
in (update
(index_start.(i) + i') (index_start.(j) + j' + 1)
ki kj;
aux r_doubles (j'+1);)
| 1 -> if (j' < Array.length j_dets) then aux doubles (j'+1)
| _ -> assert false
end
in aux doubles 0
) i_dets
| _ -> ();
end
) det;
let r =
Array.map (fun l ->
List.rev l
|> Vector.sparse_of_assoc_list ndet
) result
in (i,r)
in
let result =
if Parallel.master then
Array.init ndet (fun _ -> Vector.sparse_of_assoc_list ndet [])
else
Array.init ndet (fun _ -> Vector.sparse_of_assoc_list ndet [])
in
let n_det_alfa =
Array.length det_alfa
in
Array.mapi (fun i i_dets -> i, i_dets) det
|> Array.to_list
|> Stream.of_list
|> Farm.run ~ordered:false ~f:task
|> Stream.iter (fun (k, r) ->
let shift = index_start.(k) in
let det_k = det.(k) in
Array.iteri (fun j r_j -> result.(shift+det_k.(j)) <- r_j) r;
Printf.eprintf "%8d / %8d\r%!" (k+1) n_det_alfa;
) ;
Matrix.sparse_of_vector_array result
)
@ -117,13 +258,17 @@ let create_matrix_spin f det_space =
in
let task (i,i_alfa) =
let result = Array.init n_beta (fun _ -> []) in
let result =
Array.init n_beta (fun _ -> [])
in
(** Update function when ki and kj are connected *)
let update i j ki kj =
let x = f ki kj in
if abs_float x > Constants.epsilon then
result.(i) <- (j, x) :: result.(i) ;
in
let j = ref 1 in
let deg_a = Spindeterminant.degree i_alfa in
List.iter (fun j_alfa ->
@ -198,7 +343,7 @@ let make ?(n_states=1) det_space =
let mo_basis = Ds.mo_basis det_space in
(* While in a sequential region, initiate the parallel
4-idx transformation
4-idx transformation to avoid nested parallel jobs
*)
ignore @@ MOBasis.two_e_ints mo_basis;

32
CI/Determinant_space.ml → CI/DeterminantSpace.ml
View File

@ -32,7 +32,7 @@ type t =
}
module Ss = Spindeterminant_space
module Ss = SpindeterminantSpace
let n_alfa t = t.n_alfa
let n_beta t = t.n_beta
@ -44,8 +44,8 @@ let size t =
match t.determinants with
| Spin (a,b) -> (Array.length a) * (Array.length b)
| Arbitrary a ->
let ndet_a = Array.length a.det_alfa in
a.index_start.(ndet_a - 1) + Array.length a.det.(ndet_a - 1)
let ndet_a = Array.length a.det_alfa in
a.index_start.(ndet_a)
let determinant_stream t =
@ -150,15 +150,27 @@ let fci_of_mo_basis ?(frozen_core=true) mo_basis =
let det_alfa = Ss.spin_determinants det_a
and det_beta = Ss.spin_determinants det_b
in
Spin (det_alfa, det_beta)
(*
let n_det_beta = Array.length det_beta in
Arbitrary {
det_alfa ; det_beta ;
det = Array.make (Array.length det_alfa) (Array.init (Array.length det_beta) (fun i -> i));
index_start = Array.mapi (fun i _ -> i*n_det_beta) det_alfa;
}
let n_det_alfa = Array.length det_alfa in
(*
let ndet = n_det_alfa * n_det_beta in
Format.printf "Number of determinants : %d %d %d\n%!"
n_det_alfa n_det_beta ndet;
Spin (det_alfa, det_beta)
*)
let det = Array.make n_det_alfa
(Array.init n_det_beta (fun i -> i))
in
let index_start = Array.init (n_det_alfa+1) (fun i -> i*n_det_beta) in
let ndet = (index_start.(n_det_alfa)) in
Format.printf "Number of determinants : %d %d %d\n%!"
n_det_alfa n_det_beta ndet;
Arbitrary {
det_alfa ; det_beta ; det ; index_start
}
in
{ n_alfa ; n_beta ; mo_class ; mo_basis ; determinants }

0
CI/Determinant_space.mli → CI/DeterminantSpace.mli
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0
CI/Spindeterminant_space.ml → CI/SpindeterminantSpace.ml
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0
CI/Spindeterminant_space.mli → CI/SpindeterminantSpace.mli
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2
Makefile.include
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@ -49,7 +49,7 @@ doc: QCaml.odocl
$(OCAMLBUILD) -ocamlc ocamlcp $*.byte -use-ocamlfind $(PKGS)
clean:
$(OCAMLBUILD) -clean # rm -rf _build $(ALL_EXE) *.native *.byte
rm QCaml.odocl && $(OCAMLBUILD) -clean
debug: run_integrals.native
./debug.sh

4
run_fci.ml
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@ -56,13 +56,13 @@ let () =
in
let space =
Determinant_space.fci_of_mo_basis ~frozen_core:false mos
DeterminantSpace.fci_of_mo_basis ~frozen_core:false mos
in
let ci = CI.make space in
Format.fprintf ppf "FCI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
(*
let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in
Util.list_range 1 (Determinant_space.size space)
Util.list_range 1 (DeterminantSpace.size space)
|> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i});
*)