mirror of https://gitlab.com/scemama/QCaml.git
Improved EN
This commit is contained in:
parent
3901749698
commit
0e2325bdf4
286
CI/CI.ml
286
CI/CI.ml
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@ -22,27 +22,27 @@ let m_H t = Lazy.force t.m_H
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let m_S2 t = Lazy.force t.m_S2
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let eigensystem t = Lazy.force t.eigensystem
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let eigensystem t = Lazy.force t.eigensystem
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let mo_class t = DeterminantSpace.mo_class t.det_space
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let eigenvectors t =
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let eigenvectors t =
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let (x,_) = eigensystem t in x
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let eigenvalues t =
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let eigenvalues t =
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let (_,x) = eigensystem t in x
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let h_integrals mo_basis =
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let h_integrals mo_basis =
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let one_e_ints = MOBasis.one_e_ints mo_basis
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and two_e_ints = MOBasis.two_e_ints mo_basis
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in
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( (fun i j _ -> one_e_ints.{i,j}),
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( (fun i j _ -> one_e_ints.{i,j}),
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(fun i j k l s s' ->
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if s' <> s then
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ERI.get_phys two_e_ints i j k l
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else
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(ERI.get_phys two_e_ints i j k l) -.
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(ERI.get_phys two_e_ints i j l k)
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(ERI.get_phys two_e_ints i j k l) -.
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(ERI.get_phys two_e_ints i j l k)
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), None )
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@ -52,7 +52,7 @@ let h_ij mo_basis ki kj =
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List.map (fun f -> f mo_basis)
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[ h_integrals ]
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in
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CIMatrixElement.make integrals ki kj
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CIMatrixElement.make integrals ki kj
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|> List.hd
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@ -61,14 +61,14 @@ let h_ij_non_zero mo_basis deg_a deg_b ki kj =
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List.map (fun f -> f mo_basis)
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[ h_integrals ]
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in
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CIMatrixElement.non_zero integrals deg_a deg_b ki kj
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CIMatrixElement.non_zero integrals deg_a deg_b ki kj
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|> List.hd
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let create_matrix_arbitrary f det_space =
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lazy (
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let ndet = Ds.size det_space in
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let data =
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let data =
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match Ds.determinants det_space with
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| Ds.Arbitrary a -> a
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| _ -> assert false
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@ -81,11 +81,11 @@ let create_matrix_arbitrary f det_space =
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(** Array of (list of singles, list of doubles) in the beta spin *)
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let degree_bb =
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let degree_bb =
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Array.map (fun det_i ->
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let deg = Spindeterminant.degree det_i in
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let doubles =
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Array.mapi (fun i det_j ->
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Array.mapi (fun i det_j ->
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let d = deg det_j in
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if d < 3 then
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Some (i,d,det_j)
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@ -95,18 +95,18 @@ let create_matrix_arbitrary f det_space =
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|> Array.to_list
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|> Util.list_some
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in
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let singles =
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let singles =
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List.filter (fun (i,d,det_j) -> d < 2) doubles
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|> List.map (fun (i,_,det_j) -> (i,det_j))
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in
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let doubles =
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let doubles =
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List.map (fun (i,_,det_j) -> (i,det_j)) doubles
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in
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(singles, doubles)
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) det_beta
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in
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let task (i,i_dets) =
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let task (i,i_dets) =
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let shift = index_start.(i) in
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let result =
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@ -130,11 +130,11 @@ let create_matrix_arbitrary f det_space =
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begin
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match degree_a with
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| 2 ->
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| 2 ->
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Array.iteri (fun i' i_b ->
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try
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Array.iteri (fun j' j_b ->
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if j_b >= i_b then
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if j_b >= i_b then
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( if j_b = i_b then
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( let i_beta = det_beta.(i_b) in
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let ki = Determinant.of_spindeterminants i_alfa i_beta in
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@ -144,12 +144,12 @@ let create_matrix_arbitrary f det_space =
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raise Exit)
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) j_dets
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with Exit -> ()
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) i_dets
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| 1 ->
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) i_dets
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| 1 ->
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Array.iteri (fun i' i_b ->
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let i_beta = det_beta.(i_b) in
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let ki = Determinant.of_spindeterminants i_alfa i_beta in
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let singles, _ = degree_bb.(i_b) in
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let singles, _ = degree_bb.(i_b) in
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let rec aux singles j' =
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match singles with
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| [] -> ()
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@ -167,13 +167,13 @@ let create_matrix_arbitrary f det_space =
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| 1 -> if (j' < Array.length j_dets) then (aux [@tailcall]) singles (j'+1)
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| _ -> assert false
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end
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in aux singles 0
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) i_dets
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| 0 ->
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in aux singles 0
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) i_dets
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| 0 ->
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Array.iteri (fun i' i_b ->
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let i_beta = det_beta.(i_b) in
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let ki = Determinant.of_spindeterminants i_alfa i_beta in
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let _, doubles = degree_bb.(i_b) in
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let _, doubles = degree_bb.(i_b) in
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let rec aux doubles j' =
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match doubles with
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| [] -> ()
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@ -191,13 +191,13 @@ let create_matrix_arbitrary f det_space =
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| 1 -> if (j' < Array.length j_dets) then (aux [@tailcall]) doubles (j'+1)
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| _ -> assert false
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end
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in aux doubles 0
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) i_dets
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in aux doubles 0
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) i_dets
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| _ -> ();
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end
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) det;
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let r =
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Array.map (fun l ->
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Array.map (fun l ->
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List.rev l
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|> Vector.sparse_of_assoc_list ndet
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) result
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@ -212,7 +212,7 @@ let create_matrix_arbitrary f det_space =
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Array.init ndet (fun _ -> Vector.sparse_of_assoc_list ndet [])
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in
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let n_det_alfa =
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let n_det_alfa =
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Array.length det_alfa
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in
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Array.mapi (fun i i_dets -> i, i_dets) det
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@ -231,10 +231,10 @@ let create_matrix_arbitrary f det_space =
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(* Create a matrix using the fact that the determinant space is made of
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the outer product of spindeterminants. *)
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let create_matrix_spin ?(nmax=2) f det_space =
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let create_matrix_spin ?(nmax=2) f det_space =
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lazy (
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let ndet = Ds.size det_space in
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let a, b =
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let a, b =
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match Ds.determinants det_space with
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| Ds.Spin (a,b) -> (a,b)
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| _ -> assert false
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@ -243,14 +243,14 @@ let create_matrix_spin ?(nmax=2) f det_space =
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(** Array of (list of singles, list of doubles, list of triples) in the beta spin *)
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let degree_bb =
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let degree_bb =
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match nmax with
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| 2 -> begin
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Array.map (fun det_i ->
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let deg = Spindeterminant.degree det_i in
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let triples = [] in
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let doubles =
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Array.mapi (fun i det_j ->
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Array.mapi (fun i det_j ->
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let d = deg det_j in
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if d < 3 then
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Some (i,d,det_j)
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@ -260,11 +260,11 @@ let create_matrix_spin ?(nmax=2) f det_space =
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|> Array.to_list
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|> Util.list_some
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in
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let singles =
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let singles =
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List.filter (fun (i,d,det_j) -> d < 2) doubles
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|> List.map (fun (i,_,det_j) -> (i,det_j))
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in
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let doubles =
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let doubles =
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List.map (fun (i,_,det_j) -> (i,det_j)) doubles
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in
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(singles, doubles, triples)
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@ -273,8 +273,8 @@ let create_matrix_spin ?(nmax=2) f det_space =
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| 3 -> begin
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Array.map (fun det_i ->
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let deg = Spindeterminant.degree det_i in
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let triples =
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Array.mapi (fun i det_j ->
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let triples =
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Array.mapi (fun i det_j ->
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let d = deg det_j in
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if d < 4 then
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Some (i,d,det_j)
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@ -284,20 +284,20 @@ let create_matrix_spin ?(nmax=2) f det_space =
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|> Array.to_list
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|> Util.list_some
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in
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let doubles =
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let doubles =
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List.filter (fun (i,d,det_j) -> d < 3) triples
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in
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let singles =
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let singles =
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List.filter (fun (i,d,det_j) -> d < 2) doubles
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in
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let triples =
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let triples =
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List.map (fun (i,_,det_j) -> (i,det_j)) triples
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in
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let doubles =
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let doubles =
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List.map (fun (i,_,det_j) -> (i,det_j)) doubles
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in
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let singles =
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let singles =
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List.map (fun (i,_,det_j) -> (i,det_j)) singles
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in
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(singles, doubles, triples)
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@ -309,7 +309,7 @@ let create_matrix_spin ?(nmax=2) f det_space =
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and b = Array.to_list b
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in
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let task =
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let task =
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let result =
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Array.init n_beta (fun _ -> [])
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in
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@ -339,7 +339,7 @@ let create_matrix_spin ?(nmax=2) f det_space =
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update !i' (ib + !j) 2 0 ki kj;
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incr i';
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) b;
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| 1 ->
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| 1 ->
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let i' = ref 0 in
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List.iteri (fun ib i_beta ->
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let ki = Determinant.of_spindeterminants i_alfa i_beta in
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@ -382,7 +382,7 @@ let create_matrix_spin ?(nmax=2) f det_space =
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update !i' (ib + !j) 3 0 ki kj;
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incr i';
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) b;
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| 2 ->
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| 2 ->
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let i' = ref 0 in
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List.iteri (fun ib i_beta ->
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let ki = Determinant.of_spindeterminants i_alfa i_beta in
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@ -422,11 +422,11 @@ let create_matrix_spin ?(nmax=2) f det_space =
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end
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| _ -> assert false
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end;
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let r =
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let r =
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Array.map (fun l ->
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List.rev l
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|> Vector.sparse_of_assoc_list ndet
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) result
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) result
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in (i,r)
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in
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@ -438,7 +438,7 @@ let create_matrix_spin ?(nmax=2) f det_space =
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List.mapi (fun i i_alfa -> i*n_beta, i_alfa) a
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|> Stream.of_list
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|> Farm.run ~ordered:false ~f:task
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|> Farm.run ~ordered:false ~f:task
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|> Stream.iter (fun (k, r) ->
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Array.iteri (fun j r_j -> result.(k+j) <- r_j) r;
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Printf.eprintf "%8d / %8d\r%!" (k+Array.length r) ndet;
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@ -450,10 +450,10 @@ let create_matrix_spin ?(nmax=2) f det_space =
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(* Create a matrix using the fact that the determinant space is made of
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the outer product of spindeterminants. *)
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let create_matrix_spin_computed ?(nmax=2) f det_space =
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let create_matrix_spin_computed ?(nmax=2) f det_space =
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lazy (
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let ndet = Ds.size det_space in
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let a, b =
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let a, b =
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match Ds.determinants det_space with
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| Ds.Spin (a,b) -> (a,b)
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| _ -> assert false
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@ -579,11 +579,11 @@ let create_matrix_spin_computed ?(nmax=2) f det_space =
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let j1 = ref (2*ndet) in
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let j_a = ref 0 in
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result := fun j ->
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if (!j0 < j) && (j <= !j1) then
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if (!j0 < j) && (j <= !j1) then
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()
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else
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begin
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if (!j1 < j) && (j <= !j1 + n_beta) then
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if (!j1 < j) && (j <= !j1 + n_beta) then
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begin
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incr j_a;
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j0 := !j1;
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@ -607,7 +607,7 @@ let create_matrix_spin_computed ?(nmax=2) f det_space =
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let make ?(n_states=1) ?(algo=`Direct) det_space =
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let make ?(n_states=1) ?(algo=`Direct) det_space =
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let mo_basis = Ds.mo_basis det_space in
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@ -616,23 +616,23 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
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*)
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ignore @@ MOBasis.two_e_ints mo_basis;
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let e_shift =
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let d0 =
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let e_shift =
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let d0 =
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Ds.determinant_stream det_space
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|> Stream.next
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in
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h_ij_non_zero mo_basis 0 0 d0 d0
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in
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let m_H =
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let m_H =
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let f =
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let f =
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match Ds.determinants det_space with
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| Ds.Arbitrary _ -> create_matrix_arbitrary
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| Ds.Spin _ ->
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| Ds.Spin _ ->
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if algo = `Direct then
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create_matrix_spin_computed ~nmax:2
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else
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else
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create_matrix_spin ~nmax:2
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in
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f (fun deg_a deg_b ki kj ->
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@ -640,22 +640,22 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
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h_ij_non_zero mo_basis deg_a deg_b ki kj
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else
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h_ij_non_zero mo_basis 0 0 ki ki -. e_shift
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) det_space
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) det_space
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in
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let m_S2 =
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let f =
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let f =
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match Ds.determinants det_space with
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| Ds.Arbitrary _ -> create_matrix_arbitrary
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| Ds.Spin _ -> create_matrix_spin ~nmax:2
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in
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f (fun _deg_a _deg_b ki kj -> CIMatrixElement.make_s2 ki kj) det_space
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f (fun _deg_a _deg_b ki kj -> CIMatrixElement.make_s2 ki kj) det_space
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(*TODO*)
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in
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let eigensystem = lazy (
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let eigensystem_incore () =
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let eigensystem_incore () =
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let m_H =
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Lazy.force m_H
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in
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@ -664,15 +664,15 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
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Vec.init (Matrix.dim1 m_H) (fun i -> Matrix.get m_H i i)
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))
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in
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let matrix_prod psi =
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let result =
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Matrix.mm ~transa:`T psi m_H
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let matrix_prod psi =
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let result =
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Matrix.mm ~transa:`T psi m_H
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|> Matrix.transpose
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in
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Parallel.broadcast (lazy result)
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in
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let eigenvectors, eigenvalues =
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let result =
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let eigenvectors, eigenvalues =
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let result =
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Davidson.make ~threshold:1.e-6 ~n_states diagonal matrix_prod
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in
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Parallel.broadcast (lazy result)
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@ -681,7 +681,7 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
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(Conventions.rephase @@ Util.remove_epsilons eigenvectors), eigenvalues
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in
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let eigensystem_direct () =
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let eigensystem_direct () =
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let m_H =
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Lazy.force m_H
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in
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@ -690,15 +690,15 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
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Vec.init (Matrix.dim1 m_H) (fun i -> Matrix.get m_H i i)
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))
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in
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let matrix_prod psi =
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let result =
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let matrix_prod psi =
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let result =
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Matrix.parallel_mm ~transa:`T ~transb:`N psi m_H
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|> Matrix.transpose
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in
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Parallel.broadcast (lazy result)
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in
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let eigenvectors, eigenvalues =
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let result =
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let eigenvectors, eigenvalues =
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let result =
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Davidson.make ~threshold:1.e-6 ~n_states diagonal matrix_prod
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in
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Parallel.broadcast (lazy result)
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@ -725,7 +725,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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let list_particles = Array.of_list list_particles in
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let psi0 =
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let stream =
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let stream =
|
||||
Ds.determinant_stream det_space
|
||||
in
|
||||
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
|
||||
|
||||
let psi_filtered =
|
||||
let psi_filtered =
|
||||
List.map (fun i -> psi0.(i)) psi_filtered_idx
|
||||
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 w_alfa = w_alfa det_i in
|
||||
|
||||
let same_spin =
|
||||
let same_spin =
|
||||
List.fold_left (fun accu spin ->
|
||||
accu +.
|
||||
Array.fold_left (fun accu particle ->
|
||||
|
|
@ -806,9 +806,9 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
|
|||
in
|
||||
if Determinant.is_none alfa then accu else
|
||||
|
||||
let single =
|
||||
let single =
|
||||
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
|
||||
|
||||
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
|
||||
accu
|
||||
else
|
||||
let alfa =
|
||||
let alfa =
|
||||
Determinant.single_excitation
|
||||
spin hole' particle' alfa
|
||||
in
|
||||
|
|
@ -829,7 +829,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
|
|||
already_generated alfa then
|
||||
accu
|
||||
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_particles
|
||||
in
|
||||
|
|
@ -854,7 +854,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
|
|||
accu +.
|
||||
Array.fold_left (fun accu hole' ->
|
||||
if hole' = particle' then accu else
|
||||
let alfa =
|
||||
let alfa =
|
||||
Determinant.double_excitation
|
||||
Spin.Alfa hole particle
|
||||
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
|
||||
accu
|
||||
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_particles
|
||||
in
|
||||
|
||||
accu +. double_ab
|
||||
accu +. double_ab
|
||||
) 0. list_holes
|
||||
) 0. list_particles
|
||||
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 =
|
||||
|
||||
let psi0 =
|
||||
let stream =
|
||||
let stream =
|
||||
Ds.determinant_stream det_space
|
||||
in
|
||||
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
|
||||
|> Array.to_list
|
||||
|> List.map (fun det_i ->
|
||||
[ Spin.Alfa ; Spin.Beta ]
|
||||
[ Spin.Alfa ; Spin.Beta ]
|
||||
|> List.map (fun spin ->
|
||||
List.map (fun particle ->
|
||||
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 hole' ->
|
||||
Determinant.double_excitation
|
||||
spin hole particle
|
||||
spin hole particle
|
||||
spin hole' particle' det_i
|
||||
) list_holes
|
||||
) 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 hole' ->
|
||||
Determinant.double_excitation
|
||||
spin hole particle
|
||||
spin hole particle
|
||||
(Spin.other spin) hole' particle' det_i
|
||||
) list_holes
|
||||
) 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.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 ->
|
||||
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
|
||||
in
|
||||
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
|
||||
|
||||
|
||||
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 psi0, e0 = Parallel.broadcast ci.eigensystem in
|
||||
|
|
@ -982,14 +1010,14 @@ let _pt2_en ci =
|
|||
|
||||
let w_alfa det_i =
|
||||
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
|
||||
in
|
||||
let h_aa alfa =
|
||||
match Excitation.of_det det_i alfa with
|
||||
| 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 =
|
||||
if s = Spin.Alfa then
|
||||
fock_diag_alfa
|
||||
|
|
@ -1008,7 +1036,7 @@ let _pt2_en ci =
|
|||
+. (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')
|
||||
| Excitation.Single (_,
|
||||
{hole = h ; particle = p ; spin = s }) ->
|
||||
{hole = h ; particle = p ; spin = s }) ->
|
||||
let fock_diag =
|
||||
if s = Spin.Alfa then
|
||||
fock_diag_alfa
|
||||
|
|
@ -1021,7 +1049,7 @@ let _pt2_en ci =
|
|||
h_ij mo_basis alfa alfa
|
||||
| _ -> e0.{1} -. 1.0
|
||||
in
|
||||
let e0 = e0.{1} in
|
||||
let e0 = e0.{1} in
|
||||
fun alfa ->
|
||||
1. /. (e0 -. h_aa alfa)
|
||||
in
|
||||
|
|
@ -1029,16 +1057,16 @@ let _pt2_en ci =
|
|||
let mo_class = mo_class ci in
|
||||
let list_holes = List.concat
|
||||
[ 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 ]
|
||||
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
|
||||
|> List.fold_left (+.) 0.
|
||||
|
||||
|
||||
let pt2_en ci =
|
||||
let _pt2_en ci =
|
||||
|
||||
let mo_basis = Ds.mo_basis ci.det_space 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 list_holes = List.concat
|
||||
[ 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 ]
|
||||
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 list_holes = List.concat
|
||||
[ 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 ]
|
||||
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
|
||||
|> List.fold_left (+.) 0.
|
||||
|
||||
|
|
@ -1097,11 +1125,11 @@ let variance ci =
|
|||
let mo_class = mo_class ci in
|
||||
let list_holes = List.concat
|
||||
[ 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 ]
|
||||
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
|
||||
|> List.fold_left (+.) 0.
|
||||
|
||||
|
|
@ -1117,44 +1145,70 @@ let pt2_en_reference ci =
|
|||
let ds =
|
||||
DeterminantSpace.fci_of_mo_basis ~frozen_core:false aux_basis
|
||||
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 =
|
||||
ds
|
||||
|> DeterminantSpace.determinants_array
|
||||
|> Array.to_list
|
||||
|> List.filter (fun i -> not (is_internal ci.det_space i))
|
||||
det_stream
|
||||
|> stream_to_list
|
||||
|> Array.of_list
|
||||
in
|
||||
|
||||
|
||||
let in_dets =
|
||||
DeterminantSpace.determinants_array ci.det_space
|
||||
in
|
||||
|
||||
|
||||
let m_H_aux =
|
||||
let h_aa =
|
||||
Array.map (fun ki -> h_ij aux_basis ki ki) out_dets
|
||||
in
|
||||
Array.map (fun ki ->
|
||||
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
|
||||
) in_dets
|
||||
|> Mat.of_array
|
||||
in
|
||||
|
||||
|
||||
let m_F_aux =
|
||||
Array.map (fun ki ->
|
||||
Array.map (fun kj ->
|
||||
h_ij aux_basis ki kj
|
||||
) out_dets
|
||||
) out_dets
|
||||
) in_dets
|
||||
|> Mat.of_array
|
||||
in
|
||||
|
||||
in
|
||||
|
||||
let m_HF =
|
||||
gemm m_H_aux m_F_aux ~transb:`T
|
||||
in
|
||||
(gemm ~transa:`T psi0 @@ gemm m_HF psi0).{1,1}
|
||||
|
||||
(gemm ~transa:`T psi0 @@ gemm m_HF psi0).{1,1}
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -95,10 +95,8 @@ let () =
|
|||
if Parallel.master then
|
||||
Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
|
||||
|
||||
(*
|
||||
let pt2 = CI.pt2_mp ci in
|
||||
Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
|
||||
*)
|
||||
|
||||
|
||||
let pt2 = CI.pt2_en ci in
|
||||
|
|
|
|||
Loading…
Reference in New Issue