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Improved EN

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This commit is contained in:
Anthony Scemama 2020-03-27 18:20:52 +01:00
parent 3901749698
commit 0e2325bdf4
2 changed files with 170 additions and 118 deletions
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286
CI/CI.ml
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@ -22,27 +22,27 @@ let m_H t = Lazy.force t.m_H
let m_S2 t = Lazy.force t.m_S2 let m_S2 t = Lazy.force t.m_S2
let eigensystem t = Lazy.force t.eigensystem let eigensystem t = Lazy.force t.eigensystem
let mo_class t = DeterminantSpace.mo_class t.det_space let mo_class t = DeterminantSpace.mo_class t.det_space
let eigenvectors t = let eigenvectors t =
let (x,_) = eigensystem t in x let (x,_) = eigensystem t in x
let eigenvalues t = let eigenvalues t =
let (_,x) = eigensystem t in x let (_,x) = eigensystem t in x
let h_integrals mo_basis = let h_integrals mo_basis =
let one_e_ints = MOBasis.one_e_ints mo_basis let one_e_ints = MOBasis.one_e_ints mo_basis
and two_e_ints = MOBasis.two_e_ints mo_basis and two_e_ints = MOBasis.two_e_ints mo_basis
in in
( (fun i j _ -> one_e_ints.{i,j}), ( (fun i j _ -> one_e_ints.{i,j}),
(fun i j k l s s' -> (fun i j k l s s' ->
if s' <> s then if s' <> s then
ERI.get_phys two_e_ints i j k l ERI.get_phys two_e_ints i j k l
else else
(ERI.get_phys two_e_ints i j k l) -. (ERI.get_phys two_e_ints i j k l) -.
(ERI.get_phys two_e_ints i j l k) (ERI.get_phys two_e_ints i j l k)
), None ) ), None )
@ -52,7 +52,7 @@ let h_ij mo_basis ki kj =
List.map (fun f -> f mo_basis) List.map (fun f -> f mo_basis)
[ h_integrals ] [ h_integrals ]
in in
CIMatrixElement.make integrals ki kj CIMatrixElement.make integrals ki kj
|> List.hd |> List.hd
@ -61,14 +61,14 @@ let h_ij_non_zero mo_basis deg_a deg_b ki kj =
List.map (fun f -> f mo_basis) List.map (fun f -> f mo_basis)
[ h_integrals ] [ h_integrals ]
in in
CIMatrixElement.non_zero integrals deg_a deg_b ki kj CIMatrixElement.non_zero integrals deg_a deg_b ki kj
|> List.hd |> List.hd
let create_matrix_arbitrary f det_space = let create_matrix_arbitrary f det_space =
lazy ( lazy (
let ndet = Ds.size det_space in let ndet = Ds.size det_space in
let data = let data =
match Ds.determinants det_space with match Ds.determinants det_space with
| Ds.Arbitrary a -> a | Ds.Arbitrary a -> a
| _ -> assert false | _ -> assert false
@ -81,11 +81,11 @@ let create_matrix_arbitrary f det_space =
(** Array of (list of singles, list of doubles) in the beta spin *) (** Array of (list of singles, list of doubles) in the beta spin *)
let degree_bb = let degree_bb =
Array.map (fun det_i -> Array.map (fun det_i ->
let deg = Spindeterminant.degree det_i in let deg = Spindeterminant.degree det_i in
let doubles = let doubles =
Array.mapi (fun i det_j -> Array.mapi (fun i det_j ->
let d = deg det_j in let d = deg det_j in
if d < 3 then if d < 3 then
Some (i,d,det_j) Some (i,d,det_j)
@ -95,18 +95,18 @@ let create_matrix_arbitrary f det_space =
|> Array.to_list |> Array.to_list
|> Util.list_some |> Util.list_some
in in
let singles = let singles =
List.filter (fun (i,d,det_j) -> d < 2) doubles List.filter (fun (i,d,det_j) -> d < 2) doubles
|> List.map (fun (i,_,det_j) -> (i,det_j)) |> List.map (fun (i,_,det_j) -> (i,det_j))
in in
let doubles = let doubles =
List.map (fun (i,_,det_j) -> (i,det_j)) doubles List.map (fun (i,_,det_j) -> (i,det_j)) doubles
in in
(singles, doubles) (singles, doubles)
) det_beta ) det_beta
in in
let task (i,i_dets) = let task (i,i_dets) =
let shift = index_start.(i) in let shift = index_start.(i) in
let result = let result =
@ -130,11 +130,11 @@ let create_matrix_arbitrary f det_space =
begin begin
match degree_a with match degree_a with
| 2 -> | 2 ->
Array.iteri (fun i' i_b -> Array.iteri (fun i' i_b ->
try try
Array.iteri (fun j' j_b -> Array.iteri (fun j' j_b ->
if j_b >= i_b then if j_b >= i_b then
( if j_b = i_b then ( if j_b = i_b then
( let i_beta = det_beta.(i_b) in ( let i_beta = det_beta.(i_b) in
let ki = Determinant.of_spindeterminants i_alfa i_beta in let ki = Determinant.of_spindeterminants i_alfa i_beta in
@ -144,12 +144,12 @@ let create_matrix_arbitrary f det_space =
raise Exit) raise Exit)
) j_dets ) j_dets
with Exit -> () with Exit -> ()
) i_dets ) i_dets
| 1 -> | 1 ->
Array.iteri (fun i' i_b -> Array.iteri (fun i' i_b ->
let i_beta = det_beta.(i_b) in let i_beta = det_beta.(i_b) in
let ki = Determinant.of_spindeterminants i_alfa i_beta in let ki = Determinant.of_spindeterminants i_alfa i_beta in
let singles, _ = degree_bb.(i_b) in let singles, _ = degree_bb.(i_b) in
let rec aux singles j' = let rec aux singles j' =
match singles with match singles with
| [] -> () | [] -> ()
@ -167,13 +167,13 @@ let create_matrix_arbitrary f det_space =
| 1 -> if (j' < Array.length j_dets) then (aux [@tailcall]) singles (j'+1) | 1 -> if (j' < Array.length j_dets) then (aux [@tailcall]) singles (j'+1)
| _ -> assert false | _ -> assert false
end end
in aux singles 0 in aux singles 0
) i_dets ) i_dets
| 0 -> | 0 ->
Array.iteri (fun i' i_b -> Array.iteri (fun i' i_b ->
let i_beta = det_beta.(i_b) in let i_beta = det_beta.(i_b) in
let ki = Determinant.of_spindeterminants i_alfa i_beta in let ki = Determinant.of_spindeterminants i_alfa i_beta in
let _, doubles = degree_bb.(i_b) in let _, doubles = degree_bb.(i_b) in
let rec aux doubles j' = let rec aux doubles j' =
match doubles with match doubles with
| [] -> () | [] -> ()
@ -191,13 +191,13 @@ let create_matrix_arbitrary f det_space =
| 1 -> if (j' < Array.length j_dets) then (aux [@tailcall]) doubles (j'+1) | 1 -> if (j' < Array.length j_dets) then (aux [@tailcall]) doubles (j'+1)
| _ -> assert false | _ -> assert false
end end
in aux doubles 0 in aux doubles 0
) i_dets ) i_dets
| _ -> (); | _ -> ();
end end
) det; ) det;
let r = let r =
Array.map (fun l -> Array.map (fun l ->
List.rev l List.rev l
|> Vector.sparse_of_assoc_list ndet |> Vector.sparse_of_assoc_list ndet
) result ) result
@ -212,7 +212,7 @@ let create_matrix_arbitrary f det_space =
Array.init ndet (fun _ -> Vector.sparse_of_assoc_list ndet []) Array.init ndet (fun _ -> Vector.sparse_of_assoc_list ndet [])
in in
let n_det_alfa = let n_det_alfa =
Array.length det_alfa Array.length det_alfa
in in
Array.mapi (fun i i_dets -> i, i_dets) det Array.mapi (fun i i_dets -> i, i_dets) det
@ -231,10 +231,10 @@ let create_matrix_arbitrary f det_space =
(* Create a matrix using the fact that the determinant space is made of (* Create a matrix using the fact that the determinant space is made of
the outer product of spindeterminants. *) the outer product of spindeterminants. *)
let create_matrix_spin ?(nmax=2) f det_space = let create_matrix_spin ?(nmax=2) f det_space =
lazy ( lazy (
let ndet = Ds.size det_space in let ndet = Ds.size det_space in
let a, b = let a, b =
match Ds.determinants det_space with match Ds.determinants det_space with
| Ds.Spin (a,b) -> (a,b) | Ds.Spin (a,b) -> (a,b)
| _ -> assert false | _ -> assert false
@ -243,14 +243,14 @@ let create_matrix_spin ?(nmax=2) f det_space =
(** Array of (list of singles, list of doubles, list of triples) in the beta spin *) (** Array of (list of singles, list of doubles, list of triples) in the beta spin *)
let degree_bb = let degree_bb =
match nmax with match nmax with
| 2 -> begin | 2 -> begin
Array.map (fun det_i -> Array.map (fun det_i ->
let deg = Spindeterminant.degree det_i in let deg = Spindeterminant.degree det_i in
let triples = [] in let triples = [] in
let doubles = let doubles =
Array.mapi (fun i det_j -> Array.mapi (fun i det_j ->
let d = deg det_j in let d = deg det_j in
if d < 3 then if d < 3 then
Some (i,d,det_j) Some (i,d,det_j)
@ -260,11 +260,11 @@ let create_matrix_spin ?(nmax=2) f det_space =
|> Array.to_list |> Array.to_list
|> Util.list_some |> Util.list_some
in in
let singles = let singles =
List.filter (fun (i,d,det_j) -> d < 2) doubles List.filter (fun (i,d,det_j) -> d < 2) doubles
|> List.map (fun (i,_,det_j) -> (i,det_j)) |> List.map (fun (i,_,det_j) -> (i,det_j))
in in
let doubles = let doubles =
List.map (fun (i,_,det_j) -> (i,det_j)) doubles List.map (fun (i,_,det_j) -> (i,det_j)) doubles
in in
(singles, doubles, triples) (singles, doubles, triples)
@ -273,8 +273,8 @@ let create_matrix_spin ?(nmax=2) f det_space =
| 3 -> begin | 3 -> begin
Array.map (fun det_i -> Array.map (fun det_i ->
let deg = Spindeterminant.degree det_i in let deg = Spindeterminant.degree det_i in
let triples = let triples =
Array.mapi (fun i det_j -> Array.mapi (fun i det_j ->
let d = deg det_j in let d = deg det_j in
if d < 4 then if d < 4 then
Some (i,d,det_j) Some (i,d,det_j)
@ -284,20 +284,20 @@ let create_matrix_spin ?(nmax=2) f det_space =
|> Array.to_list |> Array.to_list
|> Util.list_some |> Util.list_some
in in
let doubles = let doubles =
List.filter (fun (i,d,det_j) -> d < 3) triples List.filter (fun (i,d,det_j) -> d < 3) triples
in in
let singles = let singles =
List.filter (fun (i,d,det_j) -> d < 2) doubles List.filter (fun (i,d,det_j) -> d < 2) doubles
in in
let triples = let triples =
List.map (fun (i,_,det_j) -> (i,det_j)) triples List.map (fun (i,_,det_j) -> (i,det_j)) triples
in in
let doubles = let doubles =
List.map (fun (i,_,det_j) -> (i,det_j)) doubles List.map (fun (i,_,det_j) -> (i,det_j)) doubles
in in
let singles = let singles =
List.map (fun (i,_,det_j) -> (i,det_j)) singles List.map (fun (i,_,det_j) -> (i,det_j)) singles
in in
(singles, doubles, triples) (singles, doubles, triples)
@ -309,7 +309,7 @@ let create_matrix_spin ?(nmax=2) f det_space =
and b = Array.to_list b and b = Array.to_list b
in in
let task = let task =
let result = let result =
Array.init n_beta (fun _ -> []) Array.init n_beta (fun _ -> [])
in in
@ -339,7 +339,7 @@ let create_matrix_spin ?(nmax=2) f det_space =
update !i' (ib + !j) 2 0 ki kj; update !i' (ib + !j) 2 0 ki kj;
incr i'; incr i';
) b; ) b;
| 1 -> | 1 ->
let i' = ref 0 in let i' = ref 0 in
List.iteri (fun ib i_beta -> List.iteri (fun ib i_beta ->
let ki = Determinant.of_spindeterminants i_alfa i_beta in let ki = Determinant.of_spindeterminants i_alfa i_beta in
@ -382,7 +382,7 @@ let create_matrix_spin ?(nmax=2) f det_space =
update !i' (ib + !j) 3 0 ki kj; update !i' (ib + !j) 3 0 ki kj;
incr i'; incr i';
) b; ) b;
| 2 -> | 2 ->
let i' = ref 0 in let i' = ref 0 in
List.iteri (fun ib i_beta -> List.iteri (fun ib i_beta ->
let ki = Determinant.of_spindeterminants i_alfa i_beta in let ki = Determinant.of_spindeterminants i_alfa i_beta in
@ -422,11 +422,11 @@ let create_matrix_spin ?(nmax=2) f det_space =
end end
| _ -> assert false | _ -> assert false
end; end;
let r = let r =
Array.map (fun l -> Array.map (fun l ->
List.rev l List.rev l
|> Vector.sparse_of_assoc_list ndet |> Vector.sparse_of_assoc_list ndet
) result ) result
in (i,r) in (i,r)
in in
@ -438,7 +438,7 @@ let create_matrix_spin ?(nmax=2) f det_space =
List.mapi (fun i i_alfa -> i*n_beta, i_alfa) a List.mapi (fun i i_alfa -> i*n_beta, i_alfa) a
|> Stream.of_list |> Stream.of_list
|> Farm.run ~ordered:false ~f:task |> Farm.run ~ordered:false ~f:task
|> Stream.iter (fun (k, r) -> |> Stream.iter (fun (k, r) ->
Array.iteri (fun j r_j -> result.(k+j) <- r_j) r; Array.iteri (fun j r_j -> result.(k+j) <- r_j) r;
Printf.eprintf "%8d / %8d\r%!" (k+Array.length r) ndet; Printf.eprintf "%8d / %8d\r%!" (k+Array.length r) ndet;
@ -450,10 +450,10 @@ let create_matrix_spin ?(nmax=2) f det_space =
(* Create a matrix using the fact that the determinant space is made of (* Create a matrix using the fact that the determinant space is made of
the outer product of spindeterminants. *) the outer product of spindeterminants. *)
let create_matrix_spin_computed ?(nmax=2) f det_space = let create_matrix_spin_computed ?(nmax=2) f det_space =
lazy ( lazy (
let ndet = Ds.size det_space in let ndet = Ds.size det_space in
let a, b = let a, b =
match Ds.determinants det_space with match Ds.determinants det_space with
| Ds.Spin (a,b) -> (a,b) | Ds.Spin (a,b) -> (a,b)
| _ -> assert false | _ -> assert false
@ -579,11 +579,11 @@ let create_matrix_spin_computed ?(nmax=2) f det_space =
let j1 = ref (2*ndet) in let j1 = ref (2*ndet) in
let j_a = ref 0 in let j_a = ref 0 in
result := fun j -> result := fun j ->
if (!j0 < j) && (j <= !j1) then if (!j0 < j) && (j <= !j1) then
() ()
else else
begin begin
if (!j1 < j) && (j <= !j1 + n_beta) then if (!j1 < j) && (j <= !j1 + n_beta) then
begin begin
incr j_a; incr j_a;
j0 := !j1; j0 := !j1;
@ -607,7 +607,7 @@ let create_matrix_spin_computed ?(nmax=2) f det_space =
let make ?(n_states=1) ?(algo=`Direct) det_space = let make ?(n_states=1) ?(algo=`Direct) det_space =
let mo_basis = Ds.mo_basis det_space in let mo_basis = Ds.mo_basis det_space in
@ -616,23 +616,23 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
*) *)
ignore @@ MOBasis.two_e_ints mo_basis; ignore @@ MOBasis.two_e_ints mo_basis;
let e_shift = let e_shift =
let d0 = let d0 =
Ds.determinant_stream det_space Ds.determinant_stream det_space
|> Stream.next |> Stream.next
in in
h_ij_non_zero mo_basis 0 0 d0 d0 h_ij_non_zero mo_basis 0 0 d0 d0
in in
let m_H = let m_H =
let f = let f =
match Ds.determinants det_space with match Ds.determinants det_space with
| Ds.Arbitrary _ -> create_matrix_arbitrary | Ds.Arbitrary _ -> create_matrix_arbitrary
| Ds.Spin _ -> | Ds.Spin _ ->
if algo = `Direct then if algo = `Direct then
create_matrix_spin_computed ~nmax:2 create_matrix_spin_computed ~nmax:2
else else
create_matrix_spin ~nmax:2 create_matrix_spin ~nmax:2
in in
f (fun deg_a deg_b ki kj -> f (fun deg_a deg_b ki kj ->
@ -640,22 +640,22 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
h_ij_non_zero mo_basis deg_a deg_b ki kj h_ij_non_zero mo_basis deg_a deg_b ki kj
else else
h_ij_non_zero mo_basis 0 0 ki ki -. e_shift h_ij_non_zero mo_basis 0 0 ki ki -. e_shift
) det_space ) det_space
in in
let m_S2 = let m_S2 =
let f = let f =
match Ds.determinants det_space with match Ds.determinants det_space with
| Ds.Arbitrary _ -> create_matrix_arbitrary | Ds.Arbitrary _ -> create_matrix_arbitrary
| Ds.Spin _ -> create_matrix_spin ~nmax:2 | Ds.Spin _ -> create_matrix_spin ~nmax:2
in in
f (fun _deg_a _deg_b ki kj -> CIMatrixElement.make_s2 ki kj) det_space f (fun _deg_a _deg_b ki kj -> CIMatrixElement.make_s2 ki kj) det_space
(*TODO*) (*TODO*)
in in
let eigensystem = lazy ( let eigensystem = lazy (
let eigensystem_incore () = let eigensystem_incore () =
let m_H = let m_H =
Lazy.force m_H Lazy.force m_H
in in
@ -664,15 +664,15 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
Vec.init (Matrix.dim1 m_H) (fun i -> Matrix.get m_H i i) Vec.init (Matrix.dim1 m_H) (fun i -> Matrix.get m_H i i)
)) ))
in in
let matrix_prod psi = let matrix_prod psi =
let result = let result =
Matrix.mm ~transa:`T psi m_H Matrix.mm ~transa:`T psi m_H
|> Matrix.transpose |> Matrix.transpose
in in
Parallel.broadcast (lazy result) Parallel.broadcast (lazy result)
in in
let eigenvectors, eigenvalues = let eigenvectors, eigenvalues =
let result = let result =
Davidson.make ~threshold:1.e-6 ~n_states diagonal matrix_prod Davidson.make ~threshold:1.e-6 ~n_states diagonal matrix_prod
in in
Parallel.broadcast (lazy result) Parallel.broadcast (lazy result)
@ -681,7 +681,7 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
(Conventions.rephase @@ Util.remove_epsilons eigenvectors), eigenvalues (Conventions.rephase @@ Util.remove_epsilons eigenvectors), eigenvalues
in in
let eigensystem_direct () = let eigensystem_direct () =
let m_H = let m_H =
Lazy.force m_H Lazy.force m_H
in in
@ -690,15 +690,15 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
Vec.init (Matrix.dim1 m_H) (fun i -> Matrix.get m_H i i) Vec.init (Matrix.dim1 m_H) (fun i -> Matrix.get m_H i i)
)) ))
in in
let matrix_prod psi = let matrix_prod psi =
let result = let result =
Matrix.parallel_mm ~transa:`T ~transb:`N psi m_H Matrix.parallel_mm ~transa:`T ~transb:`N psi m_H
|> Matrix.transpose |> Matrix.transpose
in in
Parallel.broadcast (lazy result) Parallel.broadcast (lazy result)
in in
let eigenvectors, eigenvalues = let eigenvectors, eigenvalues =
let result = let result =
Davidson.make ~threshold:1.e-6 ~n_states diagonal matrix_prod Davidson.make ~threshold:1.e-6 ~n_states diagonal matrix_prod
in in
Parallel.broadcast (lazy result) Parallel.broadcast (lazy result)
@ -725,7 +725,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
let list_particles = Array.of_list list_particles in let list_particles = Array.of_list list_particles in
let psi0 = let psi0 =
let stream = let stream =
Ds.determinant_stream det_space Ds.determinant_stream det_space
in in
Array.init (Ds.size det_space) (fun i -> Array.init (Ds.size det_space) (fun i ->
@ -768,7 +768,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
in aux [] (Array.length psi0 - 1) in aux [] (Array.length psi0 - 1)
in in
let psi_filtered = let psi_filtered =
List.map (fun i -> psi0.(i)) psi_filtered_idx List.map (fun i -> psi0.(i)) psi_filtered_idx
in in
@ -794,7 +794,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
let det_i = fst psi0.(i) in let det_i = fst psi0.(i) in
let w_alfa = w_alfa det_i in let w_alfa = w_alfa det_i in
let same_spin = let same_spin =
List.fold_left (fun accu spin -> List.fold_left (fun accu spin ->
accu +. accu +.
Array.fold_left (fun accu particle -> Array.fold_left (fun accu particle ->
@ -806,9 +806,9 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
in in
if Determinant.is_none alfa then accu else if Determinant.is_none alfa then accu else
let single = let single =
if already_generated alfa then 0. else if already_generated alfa then 0. else
w_alfa alfa *. psi_h_alfa_alfa_h_psi alfa w_alfa alfa *. psi_h_alfa_alfa_h_psi alfa
in in
let double = let double =
@ -821,7 +821,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
if hole' = particle' || hole' = particle || hole' <= hole then if hole' = particle' || hole' = particle || hole' <= hole then
accu accu
else else
let alfa = let alfa =
Determinant.single_excitation Determinant.single_excitation
spin hole' particle' alfa spin hole' particle' alfa
in in
@ -829,7 +829,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
already_generated alfa then already_generated alfa then
accu accu
else else
accu +. w_alfa alfa *. psi_h_alfa_alfa_h_psi alfa accu +. w_alfa alfa *. psi_h_alfa_alfa_h_psi alfa
) 0. list_holes ) 0. list_holes
) 0. list_particles ) 0. list_particles
in in
@ -854,7 +854,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
accu +. accu +.
Array.fold_left (fun accu hole' -> Array.fold_left (fun accu hole' ->
if hole' = particle' then accu else if hole' = particle' then accu else
let alfa = let alfa =
Determinant.double_excitation Determinant.double_excitation
Spin.Alfa hole particle Spin.Alfa hole particle
Spin.Beta hole' particle' det_i Spin.Beta hole' particle' det_i
@ -863,12 +863,12 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
already_generated alfa then already_generated alfa then
accu accu
else else
accu +. w_alfa alfa *. psi_h_alfa_alfa_h_psi alfa accu +. w_alfa alfa *. psi_h_alfa_alfa_h_psi alfa
) 0. list_holes ) 0. list_holes
) 0. list_particles ) 0. list_particles
in in
accu +. double_ab accu +. double_ab
) 0. list_holes ) 0. list_holes
) 0. list_particles ) 0. list_particles
in in
@ -885,7 +885,7 @@ let second_order_sum2 { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
list_holes list_particles i_o1_alfa e0 psi0 = list_holes list_particles i_o1_alfa e0 psi0 =
let psi0 = let psi0 =
let stream = let stream =
Ds.determinant_stream det_space Ds.determinant_stream det_space
in in
Array.init (Ds.size det_space) (fun i -> Array.init (Ds.size det_space) (fun i ->
@ -897,7 +897,7 @@ let second_order_sum2 { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
Ds.determinants_array det_space Ds.determinants_array det_space
|> Array.to_list |> Array.to_list
|> List.map (fun det_i -> |> List.map (fun det_i ->
[ Spin.Alfa ; Spin.Beta ] [ Spin.Alfa ; Spin.Beta ]
|> List.map (fun spin -> |> List.map (fun spin ->
List.map (fun particle -> List.map (fun particle ->
List.map (fun hole -> List.map (fun hole ->
@ -905,7 +905,7 @@ let second_order_sum2 { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
List.map (fun particle' -> List.map (fun particle' ->
List.map (fun hole' -> List.map (fun hole' ->
Determinant.double_excitation Determinant.double_excitation
spin hole particle spin hole particle
spin hole' particle' det_i spin hole' particle' det_i
) list_holes ) list_holes
) list_particles ) list_particles
@ -914,7 +914,7 @@ let second_order_sum2 { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
List.map (fun particle' -> List.map (fun particle' ->
List.map (fun hole' -> List.map (fun hole' ->
Determinant.double_excitation Determinant.double_excitation
spin hole particle spin hole particle
(Spin.other spin) hole' particle' det_i (Spin.other spin) hole' particle' det_i
) list_holes ) list_holes
) list_particles ) list_particles
@ -926,7 +926,7 @@ let second_order_sum2 { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
|> List.concat |> List.concat
) )
|> List.concat |> List.concat
) )
|> List.concat |> List.concat
|> List.concat |> List.concat
|> List.filter (fun alfa -> not (Determinant.is_none alfa)) |> List.filter (fun alfa -> not (Determinant.is_none alfa))
@ -935,7 +935,7 @@ let second_order_sum2 { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
List.fold_left (fun accu alfa -> List.fold_left (fun accu alfa ->
let alfa_o2 = i_o1_alfa alfa in let alfa_o2 = i_o1_alfa alfa in
let a_h_psi = let a_h_psi =
Array.fold_left (fun accu (det,ci) -> ci.{1} *. (alfa_o2 det)) 0. psi0 Array.fold_left (fun accu (det,ci) -> ci.{1} *. (alfa_o2 det)) 0. psi0
in in
accu +. (a_h_psi *. a_h_psi) /. (e0 -. (alfa_o2 alfa)) accu +. (a_h_psi *. a_h_psi) /. (e0 -. (alfa_o2 alfa))
@ -973,7 +973,35 @@ let is_internal det_space =
Bitstring.logand neg_active_mask beta = occ_mask Bitstring.logand neg_active_mask beta = occ_mask
let _pt2_en ci = let is_external det_space =
let mo_class = DeterminantSpace.mo_class det_space in
let numbits = Array.length @@ MOClass.mo_class_array mo_class in
let m l =
List.fold_left (fun accu i ->
let j = i-1 in
Bitstring.logor accu (Bitstring.shift_left_one numbits j)
) (Bitstring.zero numbits) l
in
let inactive_mask = m (MOClass.inactive_mos mo_class) in
fun a ->
let alfa =
Determinant.alfa a
|> Spindeterminant.bitstring
in
let n_a =
Bitstring.(popcount @@ logand inactive_mask alfa)
in
match n_a with
| 0 | 1 | 2 ->
let beta =
Determinant.beta a
|> Spindeterminant.bitstring
in
n_a + Bitstring.(popcount @@ logand inactive_mask beta) < 3
| _ -> false
let pt2_en ci =
let mo_basis = Ds.mo_basis ci.det_space in let mo_basis = Ds.mo_basis ci.det_space in
let psi0, e0 = Parallel.broadcast ci.eigensystem in let psi0, e0 = Parallel.broadcast ci.eigensystem in
@ -982,14 +1010,14 @@ let _pt2_en ci =
let w_alfa det_i = let w_alfa det_i =
let one_e, two_e, _ = h_integrals mo_basis in let one_e, two_e, _ = h_integrals mo_basis in
let fock_diag_alfa, fock_diag_beta = let fock_diag_alfa, fock_diag_beta =
Ds.fock_diag ci.det_space det_i Ds.fock_diag ci.det_space det_i
in in
let h_aa alfa = let h_aa alfa =
match Excitation.of_det det_i alfa with match Excitation.of_det det_i alfa with
| Excitation.Double (_, | Excitation.Double (_,
{hole = h ; particle = p ; spin = s }, {hole = h ; particle = p ; spin = s },
{hole = h'; particle = p'; spin = s'}) -> {hole = h'; particle = p'; spin = s'}) ->
let fock_diag1 = let fock_diag1 =
if s = Spin.Alfa then if s = Spin.Alfa then
fock_diag_alfa fock_diag_alfa
@ -1008,7 +1036,7 @@ let _pt2_en ci =
+. (fock_diag2.(p') -. two_e h p' h p' s s' +. (fock_diag2.(p') -. two_e h p' h p' s s'
+. two_e p p' p p' s s' -. two_e h' p' h' p' s' s') +. two_e p p' p p' s s' -. two_e h' p' h' p' s' s')
| Excitation.Single (_, | Excitation.Single (_,
{hole = h ; particle = p ; spin = s }) -> {hole = h ; particle = p ; spin = s }) ->
let fock_diag = let fock_diag =
if s = Spin.Alfa then if s = Spin.Alfa then
fock_diag_alfa fock_diag_alfa
@ -1021,7 +1049,7 @@ let _pt2_en ci =
h_ij mo_basis alfa alfa h_ij mo_basis alfa alfa
| _ -> e0.{1} -. 1.0 | _ -> e0.{1} -. 1.0
in in
let e0 = e0.{1} in let e0 = e0.{1} in
fun alfa -> fun alfa ->
1. /. (e0 -. h_aa alfa) 1. /. (e0 -. h_aa alfa)
in in
@ -1029,16 +1057,16 @@ let _pt2_en ci =
let mo_class = mo_class ci in let mo_class = mo_class ci in
let list_holes = List.concat let list_holes = List.concat
[ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ] [ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ]
and list_particles = List.concat and list_particles = List.concat
[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ] [ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ]
in in
second_order_sum ci list_holes list_particles second_order_sum ci list_holes list_particles
(is_internal ci.det_space) i_o1_alfa i_o1_alfa w_alfa psi0 (is_internal ci.det_space) i_o1_alfa i_o1_alfa w_alfa psi0
|> List.fold_left (+.) 0. |> List.fold_left (+.) 0.
let pt2_en ci = let _pt2_en ci =
let mo_basis = Ds.mo_basis ci.det_space in let mo_basis = Ds.mo_basis ci.det_space in
let psi0, e0 = Parallel.broadcast ci.eigensystem in let psi0, e0 = Parallel.broadcast ci.eigensystem in
@ -1048,10 +1076,10 @@ let pt2_en ci =
let mo_class = mo_class ci in let mo_class = mo_class ci in
let list_holes = List.concat let list_holes = List.concat
[ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ] [ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ]
and list_particles = List.concat and list_particles = List.concat
[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ] [ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ]
in in
second_order_sum2 ci list_holes list_particles i_o1_alfa e0.{1} psi0 second_order_sum2 ci list_holes list_particles i_o1_alfa e0.{1} psi0
@ -1075,12 +1103,12 @@ let pt2_mp ci =
let mo_class = mo_class ci in let mo_class = mo_class ci in
let list_holes = List.concat let list_holes = List.concat
[ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ] [ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ]
and list_particles = List.concat and list_particles = List.concat
[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ] [ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ]
in in
let psi0, _ = Parallel.broadcast ci.eigensystem in let psi0, _ = Parallel.broadcast ci.eigensystem in
second_order_sum ci list_holes list_particles second_order_sum ci list_holes list_particles
(is_internal ci.det_space) i_o1_alfa i_o1_alfa w_alfa psi0 (is_internal ci.det_space) i_o1_alfa i_o1_alfa w_alfa psi0
|> List.fold_left (+.) 0. |> List.fold_left (+.) 0.
@ -1097,11 +1125,11 @@ let variance ci =
let mo_class = mo_class ci in let mo_class = mo_class ci in
let list_holes = List.concat let list_holes = List.concat
[ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ] [ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ]
and list_particles = List.concat and list_particles = List.concat
[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ] [ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ]
in in
second_order_sum ci list_holes list_particles second_order_sum ci list_holes list_particles
(is_internal ci.det_space) i_o1_alfa i_o1_alfa w_alfa psi0 (is_internal ci.det_space) i_o1_alfa i_o1_alfa w_alfa psi0
|> List.fold_left (+.) 0. |> List.fold_left (+.) 0.
@ -1117,44 +1145,70 @@ let pt2_en_reference ci =
let ds = let ds =
DeterminantSpace.fci_of_mo_basis ~frozen_core:false aux_basis DeterminantSpace.fci_of_mo_basis ~frozen_core:false aux_basis
in in
let det_stream =
let e =
let f = is_external ci.det_space in
function
| None -> false
| Some d -> f d
in
let stream =
DeterminantSpace.determinant_stream ds
in
let rec next i =
let det =
try
Some (Stream.next stream)
with Stream.Failure -> None
in
if det = None then
None
else
if e det then
det
else
(next [@tailcall]) i
in
Stream.from next
in
let out_dets = let out_dets =
ds det_stream
|> DeterminantSpace.determinants_array |> stream_to_list
|> Array.to_list
|> List.filter (fun i -> not (is_internal ci.det_space i))
|> Array.of_list |> Array.of_list
in in
let in_dets = let in_dets =
DeterminantSpace.determinants_array ci.det_space DeterminantSpace.determinants_array ci.det_space
in in
let m_H_aux = let m_H_aux =
let h_aa = let h_aa =
Array.map (fun ki -> h_ij aux_basis ki ki) out_dets Array.map (fun ki -> h_ij aux_basis ki ki) out_dets
in in
Array.map (fun ki -> Array.map (fun ki ->
Array.mapi (fun j kj -> Array.mapi (fun j kj ->
(h_ij aux_basis ki kj) /. (e0.{1} -. h_aa.(j)) (h_ij aux_basis ki kj) /. (e0.{1} -. h_aa.(j))
) out_dets ) out_dets
) in_dets ) in_dets
|> Mat.of_array |> Mat.of_array
in in
let m_F_aux = let m_F_aux =
Array.map (fun ki -> Array.map (fun ki ->
Array.map (fun kj -> Array.map (fun kj ->
h_ij aux_basis ki kj h_ij aux_basis ki kj
) out_dets ) out_dets
) in_dets ) in_dets
|> Mat.of_array |> Mat.of_array
in in
let m_HF = let m_HF =
gemm m_H_aux m_F_aux ~transb:`T gemm m_H_aux m_F_aux ~transb:`T
in in
(gemm ~transa:`T psi0 @@ gemm m_HF psi0).{1,1} (gemm ~transa:`T psi0 @@ gemm m_HF psi0).{1,1}

2
run_cas.ml
View File

@ -95,10 +95,8 @@ let () =
if Parallel.master then if Parallel.master then
Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s); Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
(*
let pt2 = CI.pt2_mp ci in let pt2 = CI.pt2_mp ci in
Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2); Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
*)
let pt2 = CI.pt2_en ci in let pt2 = CI.pt2_en ci in