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Fixed bug in F12 integrals
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parent
e21aea2b16
commit
075455fc9c
12
Basis/F12.ml
12
Basis/F12.ml
@ -14,8 +14,14 @@ module Fis = FourIdxStorage
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include FourIdxStorage
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include FourIdxStorage
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(*
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type gaussian_geminal =
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{
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expo_s : float ;
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coef_g :
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*)
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(** Exponent of the geminal *)
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(** Exponent of the geminal *)
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let expo_s = 2.5
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let expo_s = 1.
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(** Coefficients and exponents of the Gaussian fit of the Slater Geminal*)
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(** Coefficients and exponents of the Gaussian fit of the Slater Geminal*)
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let coef_g =
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let coef_g =
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@ -121,7 +127,7 @@ 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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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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|> 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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@ -321,7 +327,7 @@ let of_basis_parallel basis =
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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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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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|> 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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22
CI/F12CI.ml
22
CI/F12CI.ml
@ -128,6 +128,7 @@ let dressing_vector gamma aux_basis f12_amplitudes ci =
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in
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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 rec col_vecs_list accu_H accu_F = function
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| [] ->
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| [] ->
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@ -137,14 +138,14 @@ let dressing_vector gamma aux_basis f12_amplitudes ci =
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let h, f =
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let h, f =
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List.map (fun kj ->
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List.map (fun kj ->
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match hf_ij aux_basis ki kj with
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match hf_ij aux_basis ki kj with
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| [ a ; b ] -> a, b
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| [ a ; b ] -> a, gamma *. b
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| _ -> assert false ) out_dets
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| _ -> assert false ) in_dets
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|> List.split
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|> List.split
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in
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in
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col_vecs_list (h::accu_H) (f::accu_F) rest
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col_vecs_list (h::accu_H) (f::accu_F) rest
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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 [] [] in_dets
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col_vecs_list [] [] out_dets
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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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@ -152,20 +153,24 @@ let dressing_vector gamma aux_basis f12_amplitudes ci =
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(*
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(*
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let m_H_aux =
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let m_H_aux =
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Array.map (fun ki ->
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List.map (fun ki ->
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Array.map (fun kj ->
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List.map (fun kj ->
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h_ij aux_basis ki kj
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h_ij aux_basis ki kj
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) out_dets
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) out_dets
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|> Array.of_list
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) in_dets
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) in_dets
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|> Array.of_list
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|> Mat.of_array
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|> Mat.of_array
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in
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in
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let m_F_aux =
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let m_F_aux =
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Array.map (fun ki ->
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List.map (fun ki ->
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Array.map (fun kj ->
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List.map (fun kj ->
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f_ij gamma aux_basis ki kj
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f_ij gamma aux_basis ki kj
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) out_dets
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) out_dets
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|> Array.of_list
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) in_dets
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) in_dets
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|> Array.of_list
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|> Mat.of_array
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|> Mat.of_array
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in
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in
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*)
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*)
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@ -175,6 +180,9 @@ let dressing_vector gamma aux_basis f12_amplitudes ci =
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gemm m_H_aux m_F_aux ~transb:`T
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gemm m_H_aux m_F_aux ~transb:`T
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in
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in
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Printf.printf "Done\n%!";
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Printf.printf "Done\n%!";
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Printf.printf "%d %d %d %d %d %d\n" (Mat.dim1 m_H_aux) (Mat.dim2 m_H_aux)
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(Mat.dim1 m_F_aux) (Mat.dim2 m_F_aux)
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(Mat.dim1 m_HF) (Mat.dim2 m_HF);
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gemm m_HF f12_amplitudes
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gemm m_HF f12_amplitudes
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|> Matrix.sparse_of_mat
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|> Matrix.sparse_of_mat
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@ -69,7 +69,7 @@ let () =
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let space =
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let space =
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DeterminantSpace.cas_of_mo_basis mos ~frozen_core:true n m
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DeterminantSpace.cas_of_mo_basis mos ~frozen_core:true n m
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in
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in
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let ci = CI.make ~frozen_core:true space in
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let ci = CI.make space in
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Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
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Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
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(*
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(*
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