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F12 matrix built as a stream
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10
Basis/F12.ml
10
Basis/F12.ml
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@ -147,11 +147,13 @@ let store_class basis ?(cutoff=integrals_cutoff) data contracted_shell_pair_coup
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and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
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and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
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in
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in
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(*
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let s =
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let s =
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Overlap.of_basis basis
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Overlap.of_basis basis
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|> Overlap.matrix
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|> Overlap.matrix
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in
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in
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let lambda_inv = 1. /. expo_s in
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let lambda_inv = 1. /. expo_s in
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*)
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Array.iteri (fun i_c powers_i ->
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Array.iteri (fun i_c powers_i ->
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let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
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let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
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let xi = to_powers powers_i in
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let xi = to_powers powers_i in
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@ -166,7 +168,10 @@ let store_class basis ?(cutoff=integrals_cutoff) data contracted_shell_pair_coup
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let xl = to_powers powers_l in
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let xl = to_powers powers_l in
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let key = Zkey.of_powers_twelve xi xj xk xl in
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let key = Zkey.of_powers_twelve xi xj xk xl in
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let value = Zmap.find cls key in
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let value = Zmap.find cls key in
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(*
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lambda_inv *. (s.{i_c,j_c} *. s.{k_c,l_c} -. value)
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lambda_inv *. (s.{i_c,j_c} *. s.{k_c,l_c} -. value)
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*)
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value
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|> set_chem data i_c j_c k_c l_c
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|> set_chem data i_c j_c k_c l_c
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) (Cs.zkey_array (Csp.shell_b shell_q))
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) (Cs.zkey_array (Csp.shell_b shell_q))
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) (Cs.zkey_array (Csp.shell_a shell_q))
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) (Cs.zkey_array (Csp.shell_a shell_q))
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@ -359,15 +364,20 @@ let of_basis_parallel basis =
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Fis.create ~size:0 `Dense
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Fis.create ~size:0 `Dense
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in
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in
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(*
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let s =
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let s =
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Overlap.of_basis basis
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Overlap.of_basis basis
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|> Overlap.matrix
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|> Overlap.matrix
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in
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in
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let lambda_inv = 1. /. expo_s in
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let lambda_inv = 1. /. expo_s in
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*)
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Farm.run ~ordered:false ~f input_stream
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Farm.run ~ordered:false ~f input_stream
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|> Stream.iter (fun l ->
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|> Stream.iter (fun l ->
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Array.iter (fun (i_c,j_c,k_c,l_c,value) ->
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Array.iter (fun (i_c,j_c,k_c,l_c,value) ->
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(*
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lambda_inv *. (s.{i_c,j_c} *. s.{k_c,l_c} -. value)
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lambda_inv *. (s.{i_c,j_c} *. s.{k_c,l_c} -. value)
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*)
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value
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|> set_chem eri_array i_c j_c k_c l_c) l);
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|> set_chem eri_array i_c j_c k_c l_c) l);
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if Parallel.master then
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if Parallel.master then
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85
CI/F12CI.ml
85
CI/F12CI.ml
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@ -112,65 +112,47 @@ let dressing_vector gamma ~frozen_core aux_basis f12_amplitudes ci =
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*)
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*)
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let out_dets =
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DeterminantSpace.fci_of_mo_basis ~frozen_core aux_basis
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|> DeterminantSpace.determinants_array
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|> Array.to_list
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|> List.filter (fun i -> not (is_internal ci.CI.det_space i))
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in
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let in_dets =
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DeterminantSpace.determinants_array ci.CI.det_space
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|> Array.to_list
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in
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Printf.printf "Building matrix\n%!";
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Printf.printf "Building matrix\n%!";
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let m_H_aux, m_F_aux =
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let m_H_aux, m_F_aux =
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let rec col_vecs_list accu_H accu_F = function
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let out_dets_stream =
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DeterminantSpace.fci_of_mo_basis ~frozen_core aux_basis
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List.rev_map Vec.of_list accu_H,
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|> DeterminantSpace.determinant_stream
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List.rev_map Vec.of_list accu_F
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in
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| ki :: rest ->
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let h, f =
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let in_dets =
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List.map (fun kj ->
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DeterminantSpace.determinants_array ci.CI.det_space
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match hf_ij aux_basis ki kj with
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|> Array.to_list
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in
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| _ -> assert false ) in_dets
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|> List.split
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let rec col_vecs_list accu_H accu_F =
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in
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try
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col_vecs_list (h::accu_H) (f::accu_F) rest
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let ki = Stream.next out_dets_stream in
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if is_internal ci.CI.det_space ki then
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raise Exit
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else
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let h, f =
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List.map (fun kj ->
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match hf_ij aux_basis ki kj with
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| [ a ; b ] -> a, b
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| _ -> assert false ) in_dets
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|> List.split
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in
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col_vecs_list (h::accu_H) (f::accu_F)
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with
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| Exit -> col_vecs_list accu_H accu_F
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| Stream.Failure ->
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List.rev_map Vec.of_list accu_H,
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List.rev_map Vec.of_list accu_F
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in
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in
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let h, f =
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let h, f =
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col_vecs_list [] [] out_dets
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col_vecs_list [] []
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in
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in
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Mat.of_col_vecs_list h,
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Mat.of_col_vecs_list h,
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Mat.of_col_vecs_list f
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Mat.of_col_vecs_list f
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in
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in
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(*
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let m_H_aux =
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List.map (fun ki ->
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List.map (fun kj ->
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h_ij aux_basis ki kj
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) out_dets
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|> Array.of_list
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) in_dets
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|> Array.of_list
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|> Mat.of_array
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in
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let m_F_aux =
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List.map (fun ki ->
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List.map (fun kj ->
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f_ij aux_basis ki kj
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) out_dets
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|> Array.of_list
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) in_dets
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|> Array.of_list
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|> Mat.of_array
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in
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*)
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Printf.printf "Matrix product\n%!";
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Printf.printf "Matrix product\n%!";
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let m_HF =
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let m_HF =
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@ -189,7 +171,7 @@ let dressing_vector gamma ~frozen_core aux_basis f12_amplitudes ci =
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let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename () =
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let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename () =
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let gamma = 0.5 in
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let gamma = -0.5 /. F12.expo_s in
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let mo_num = MOBasis.size mo_basis in
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let mo_num = MOBasis.size mo_basis in
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@ -316,7 +298,8 @@ TODO SINGLE STATE HERE
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(Mat.to_col_vecs eigenvectors).(0) )
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(Mat.to_col_vecs eigenvectors).(0) )
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in
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in
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if Parallel.master then
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if Parallel.master then
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Printf.printf "F12 Convergence : %e %f\n" conv (eigenvalues.{1} +. e_shift);
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Printf.printf "F12 Convergence : %e %f\n" conv (eigenvalues.{1} +. e_shift
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+. Simulation.nuclear_repulsion simulation);
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if conv > threshold then
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if conv > threshold then
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iteration eigenvectors
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iteration eigenvectors
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