diff --git a/CI/CI.ml b/CI/CI.ml index 2fae19a..fd8e50e 100644 --- a/CI/CI.ml +++ b/CI/CI.ml @@ -5,8 +5,8 @@ module Ds = Determinant_space type t = { det_space : Ds.t ; - m_H : Mat.t lazy_t ; - m_S2 : Mat.t lazy_t ; + m_H : Matrix.t lazy_t ; + m_S2 : Matrix.t lazy_t ; eigensystem : (Mat.t * Vec.t) lazy_t; } @@ -53,18 +53,19 @@ let make det_space = let ndet = Ds.size det_space in let det = Ds.determinants det_space in let mo_basis = Ds.mo_basis det_space in - (* + let m_H = lazy ( - Util.list_range 0 (ndet-1) - |> List.map (fun i -> let ki = det.(i) in - Array.init ndet (fun j -> let kj = det.(j) in + Array.init ndet (fun i -> let ki = det.(i) in + Vec.init ndet (fun j -> let kj = det.(j-1) in h_ij mo_basis ki kj ) - |> Vec.of_array) - |> Mat.of_col_vecs_list + |> Vector.sparse_of_vec + ) + |> Matrix.sparse_of_vector_array ) in - *) + + (* let m_H = lazy ( let ntasks = int_of_float @@ sqrt @@ float_of_int ndet in @@ -93,6 +94,8 @@ let make det_space = |> Mat.of_col_vecs_list ) in *) + + (* Parallel let m_H = lazy ( let h = if Parallel.master then @@ -116,16 +119,19 @@ let make det_space = |> Util.list_some ) |> Util.stream_to_list - |> List.iter (fun l -> if Parallel.master then + |> List.iter (fun l -> if Parallel.master then List.iter (fun (i,j,x) -> h.{i+1,j+1} <- x) l); Parallel.broadcast (lazy h) ) in + *) let m_S2 = lazy ( Array.init ndet (fun i -> let ki = det.(i) in - Array.init ndet (fun j -> let kj = det.(j) in + Vec.init ndet (fun j -> let kj = det.(j-1) in CIMatrixElement.make_s2 ki kj - )) - |> Mat.of_array + ) + |> Vector.sparse_of_vec + ) + |> Matrix.sparse_of_vector_array ) in let eigensystem = lazy ( @@ -134,9 +140,13 @@ let make det_space = Parallel.broadcast @@ lazy (Util.diagonalize_symm m_H) *) - let diagonal = Vec.init (Mat.dim1 m_H) (fun i -> m_H.{i,i}) in - let matrix_vector psi = symv m_H psi in - Davidson.make diagonal matrix_vector + let diagonal = + Vec.init (Matrix.dim1 m_H) (fun i -> Matrix.get m_H i i) + in + let matrix_prod psi = + Matrix.mm ~transa:`T m_H psi + in + Davidson.make diagonal matrix_prod ) in { det_space ; m_H ; m_S2 ; eigensystem } diff --git a/Utils/Davidson.ml b/Utils/Davidson.ml index 67fcd57..bfca313 100644 --- a/Utils/Davidson.ml +++ b/Utils/Davidson.ml @@ -8,7 +8,7 @@ let make ?(n_iter=10) ?(threshold=1.e-8) diagonal - matrix_vector + matrix_prod = let n = Vec.dim diagonal in (* Size of the matrix to diagonalize *) @@ -70,7 +70,12 @@ let make (* Apply the operator the m last vectors *) let w_new = - List.map matrix_vector u_new_ortho + matrix_prod ( + u_new_ortho + |> Mat.of_col_vecs_list + |> Matrix.dense_of_mat ) + |> Matrix.to_mat + |> Mat.to_col_vecs_list in (* Data for the next iteration *) diff --git a/Utils/Matrix.ml b/Utils/Matrix.ml index 94e7dff..690405f 100644 --- a/Utils/Matrix.ml +++ b/Utils/Matrix.ml @@ -60,6 +60,10 @@ let dense_of_sparse = function let dense_of_mat m = Dense m +let rec to_vector_array ?(threshold=epsilon) = function + | Sparse {m ; n ; v} -> v + | Dense m -> to_vector_array (sparse_of_dense ~threshold (Dense m)) + let sparse_of_mat ?(threshold=epsilon) m = dense_of_mat m diff --git a/Utils/Matrix.mli b/Utils/Matrix.mli index 9fbf2a3..0d37233 100644 --- a/Utils/Matrix.mli +++ b/Utils/Matrix.mli @@ -27,7 +27,7 @@ val get : t -> int -> int -> float val to_mat : t -> Mat.t (** Convert into a Lacaml Mat. *) -val to_vector_array : t -> Vector.t array +val to_vector_array : ?threshold:float -> t -> Vector.t array (** Convert the matrix into an array of column vectors. *) val sparse_of_dense : ?threshold:float -> t -> t