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232 lines
5.8 KiB
OCaml
232 lines
5.8 KiB
OCaml
let debug s =
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Printf.printf "%s\n%!" s;
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open Lacaml.D
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type t =
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{
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mo_basis : MOBasis.t ;
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aux_basis : MOBasis.t ;
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det_space : DeterminantSpace.t ;
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ci : CI.t ;
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eigensystem : (Mat.t * Vec.t) lazy_t;
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}
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let ci t = t.ci
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let mo_basis t = t.mo_basis
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let det_space t = t.det_space
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let mo_class t = DeterminantSpace.mo_class @@ det_space t
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let eigensystem t = Lazy.force t.eigensystem
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let f12_integrals mo_basis =
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let two_e_ints = MOBasis.two_e_ints mo_basis in
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( (fun i j _ -> 0.),
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(fun i j k l s s' ->
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if s' = Spin.other 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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) )
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let h_ij mo_basis ki kj =
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let integrals =
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List.map (fun f -> f mo_basis)
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[ CI.h_integrals ]
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in
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CIMatrixElement.make integrals ki kj
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|> List.hd
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let f_ij mo_basis ki kj =
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let integrals =
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List.map (fun f -> f mo_basis)
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[ f12_integrals ]
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in
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CIMatrixElement.make integrals ki kj
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|> List.hd
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let dressing_vector f12_amplitudes ci =
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debug "Computing dressing vector";
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let mo_basis = DeterminantSpace.mo_basis ci.CI.det_space in
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let i_o1_alfa = h_ij mo_basis in
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let alfa_o2_i = f_ij mo_basis in
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let w_alfa _ _ = 1. in
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let mo_class = CI.mo_class ci in
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let list_holes = List.concat
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[ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ]
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and list_particles1 = MOClass.auxiliary_mos mo_class
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and list_particles2 = List.concat
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[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ; MOClass.auxiliary_mos mo_class ]
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in
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Util.debug_matrix "f12 amplitudes" f12_amplitudes;
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(* Single state here *)
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let result =
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CI.second_order_sum ci list_holes list_particles1 list_holes list_particles2
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i_o1_alfa alfa_o2_i w_alfa f12_amplitudes ~unique:false
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|> Vec.of_list
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in
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Matrix.sparse_of_vector_array [| Vector.sparse_of_vec result |]
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let make ~simulation ?(threshold=1.e-12) ?(frozen_core=true) ~mo_basis ~aux_basis_filename () =
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let mo_num = MOBasis.size mo_basis in
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(* Add auxiliary basis set *)
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let s =
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let charge = Charge.to_int @@ Simulation.charge simulation
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and multiplicity = Electrons.multiplicity @@ Simulation.electrons simulation
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and nuclei = Simulation.nuclei simulation
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in
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let general_basis =
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Basis.general_basis @@ Simulation.basis simulation
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in
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GeneralBasis.combine [
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general_basis ; GeneralBasis.read aux_basis_filename
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]
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|> Basis.of_nuclei_and_general_basis nuclei
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|> Simulation.make ~charge ~multiplicity ~nuclei
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in
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let aux_basis =
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MOBasis.of_mo_basis s mo_basis
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in
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let det_space =
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DeterminantSpace.fci_f12_of_mo_basis aux_basis ~frozen_core mo_num
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in
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let ci = CI.make det_space in
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let ci_coef, ci_energy =
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let x = Lazy.force ci.eigensystem in
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Parallel.broadcast (lazy x)
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in
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let f12_amplitudes =
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(* While in a sequential region, initiate the parallel
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4-idx transformation to avoid nested parallel jobs
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*)
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debug "Four-idx transform of f12 intergals";
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ignore @@ MOBasis.f12_ints aux_basis;
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let f = fun ki kj ->
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if ki <> kj then
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f_ij aux_basis ki kj
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else
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f_ij aux_basis ki kj +. 1.
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in
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debug "Computing F matrix";
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let m_F =
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CI.create_matrix_spin f det_space
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|> Lazy.force
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in
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fun ci_coef ->
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debug "Solving linear system";
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Matrix.ax_eq_b m_F (Matrix.dense_of_mat ci_coef)
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|> Matrix.to_mat
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in
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let e_shift =
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let det =
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DeterminantSpace.determinant_stream det_space
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|> Stream.next
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in
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h_ij aux_basis det det
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in
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let eigensystem = lazy (
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let m_H =
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Lazy.force ci.CI.m_H
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in
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let rec iteration ?(state=1) psi =
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debug "Iteration";
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let delta =
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dressing_vector (f12_amplitudes psi) ci
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in
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Format.printf "Dressing vector : %a\n@." Matrix.pp_matrix delta;
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(*------
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(*TODO : enlever le double comptage de la symmetrisation*)
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*)
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let m_H_dressed = Matrix.to_mat m_H in
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(Matrix.dim1 delta) (Matrix.dim2 delta) (Mat.dim1 psi) (Mat.dim2 psi) ;
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Util.list_range 1 (Mat.dim1 psi)
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|> List.iter (fun i -> m_H_dressed.{i,1} <- m_H_dressed.{i,1} +. (Matrix.get delta i 1) /. (psi.{1,1}));
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let eigenvectors, eigenvalues =
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Util.diagonalize_symm m_H_dressed
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in
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let m =
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gemm ~transa:`T psi eigenvectors
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|> Mat.abs
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in
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let conv =
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Mat.sum m -. (Vec.sum (Mat.copy_diag m))
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in
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Printf.printf "Convergence : %f %f\n" conv eigenvalues.{1};
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if conv > threshold then
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iteration eigenvectors
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else
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let eigenvalues =
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Vec.map (fun x -> x +. e_shift) eigenvalues
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in
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eigenvectors, eigenvalues
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in
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iteration ci_coef
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(*
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------- *)
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(*
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let n_states = ci.CI.n_states in
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let diagonal =
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Vec.init (Matrix.dim1 m_H) (fun i -> Matrix.get m_H i i +. (if i=1 then Matrix.get delta 1 1 else 0.) )
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in
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let matrix_prod c =
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Matrix.add
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(Matrix.mm ~transa:`T m_H c)
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delta
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in
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let eigenvectors, eigenvalues =
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Parallel.broadcast (lazy (
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Davidson.make ~threshold:1.e-6 ~guess:(Matrix.to_mat psi) ~n_states diagonal matrix_prod
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))
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in
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let m =
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Matrix.mm ~transa:`T psi (Matrix.dense_of_mat eigenvectors)
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|> Matrix.to_mat
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in
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let conv = Mat.sum m -. (Vec.sum (Mat.copy_diag m)) in
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Printf.printf "Convergence : %f %f\n" conv eigenvalues.{1};
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if conv > threshold then
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iteration (Matrix.dense_of_mat eigenvectors)
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else
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let eigenvalues =
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Vec.map (fun x -> x +. e_shift) eigenvalues
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in
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eigenvectors, eigenvalues
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in
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iteration (Matrix.dense_of_mat ci_coef)
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*)
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)
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in
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{ mo_basis ; aux_basis ; det_space ; ci ; eigensystem }
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