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F12 almost working
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2
CI/CI.ml
2
CI/CI.ml
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@ -737,7 +737,7 @@ let pt2_en_reference ci =
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let aux_basis = mo_basis in
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let ds =
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DeterminantSpace.fci_of_mo_basis ~frozen_core:false aux_basis
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DeterminantSpace.fci_of_mo_basis ~frozen_core:true aux_basis
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in
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let out_dets =
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ds
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46
CI/F12CI.ml
46
CI/F12CI.ml
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@ -136,7 +136,6 @@ Util.debug_matrix "f12 amplitudes" f12_amplitudes;
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|> Mat.of_array
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in
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Printf.printf "%d %d\n" (Mat.dim1 m_H_aux) (Mat.dim2 m_H_aux);
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let m_HF =
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gemm m_H_aux m_F_aux ~transb:`T
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in
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@ -149,7 +148,7 @@ Printf.printf "%d %d\n" (Mat.dim1 m_H_aux) (Mat.dim2 m_H_aux);
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let make ~simulation ?(threshold=1.e-12) ?(frozen_core=true) ~mo_basis ~aux_basis_filename () =
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let gamma = 1. in
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let gamma = 1.0 in
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let mo_num = MOBasis.size mo_basis in
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@ -236,9 +235,14 @@ Util.debug_matrix "T" (f12_amplitudes psi);
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let delta =
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dressing_vector aux_basis (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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Util.debug_matrix "psi" psi;
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*)
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Format.printf "Amplitude (1,1) : %f@." (f12_amplitudes psi).{1,1};
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Format.printf "Dressing vector(1,1) : %f@." (Matrix.get delta 1 1);
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(*------
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TODO SINGLE STATE HERE
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*)
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let m_H_dressed = Matrix.to_mat m_H in
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let f = 1.0 /. psi.{1,1} in
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@ -251,6 +255,9 @@ Format.printf "Dressing vector : %a\n@." Matrix.pp_matrix delta;
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m_H_dressed.{1,i} <- m_H_dressed.{1,i} +. delta;
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m_H_dressed.{1,1} <- m_H_dressed.{1,1} -. delta *. psi.{i,1} *. f;
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end
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(* DIAGONAL DRESSING
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m_H_dressed.{i,i} <- m_H_dressed.{i,i} +. (Matrix.get delta i 1) /. (psi.{i,1} +. 1.e-5);
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*)
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);
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let eigenvectors, eigenvalues =
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Util.diagonalize_symm m_H_dressed
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@ -260,7 +267,7 @@ Format.printf "Dressing vector : %a\n@." Matrix.pp_matrix delta;
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(Mat.to_col_vecs psi).(0)
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(Mat.to_col_vecs eigenvectors).(0) )
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in
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Printf.printf "Convergence : %f %f\n" conv (eigenvalues.{1} +. e_shift);
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Printf.printf "Convergence : %e %f\n" conv (eigenvalues.{1} +. e_shift);
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if conv > threshold then
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iteration eigenvectors
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else
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@ -272,13 +279,20 @@ Format.printf "Dressing vector : %a\n@." Matrix.pp_matrix delta;
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iteration ci_coef
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(*
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------- *)
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(*
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(*TODO : enlever le double comptage de la symmetrisation*)
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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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let f = 1.0 /. (psi.{1,1} ) in
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let delta_00 =
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Util.list_range 2 (Mat.dim1 psi)
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|> List.fold_left (fun accu i -> accu +.
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(Matrix.get delta i 1) *. psi.{i,1} *. f) 0.
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in
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let delta = Matrix.to_mat delta in
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delta.{1,1} <- delta.{1,1} -. delta_00;
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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 delta.{1,1} *. psi.{1,1} else 0.) )
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in
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let delta = Matrix.dense_of_mat delta 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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@ -286,24 +300,24 @@ Format.printf "Dressing vector : %a\n@." Matrix.pp_matrix 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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Davidson.make ~threshold:1.e-6 ~guess: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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let conv =
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1.0 -. abs_float ( dot
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(Mat.to_col_vecs psi).(0)
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(Mat.to_col_vecs eigenvectors).(0) )
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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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Printf.printf "Convergence : %e %f\n" conv (eigenvalues.{1} +. e_shift);
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if conv > threshold then
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iteration (Matrix.dense_of_mat eigenvectors)
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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 (Matrix.dense_of_mat ci_coef)
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iteration ci_coef
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*)
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)
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@ -56,7 +56,7 @@ let () =
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in
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let space =
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DeterminantSpace.fci_of_mo_basis ~frozen_core:false mos
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DeterminantSpace.fci_of_mo_basis ~frozen_core:false mos
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in
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let ci = CI.make space in
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Format.fprintf ppf "FCI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
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