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https://gitlab.com/scemama/QCaml.git
synced 2024-09-26 19:40:56 +02:00
Removed Schwarz screening in f12
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2408ef9268
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@ -290,6 +290,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
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let f_one = fun _ _ _ -> 0. in
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let f_one = fun _ _ _ -> 0. in
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(*
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let s, s' = Spin.(Alfa, Beta) in
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let s, s' = Spin.(Alfa, Beta) in
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let m_3_Hschwarz_aa =
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let m_3_Hschwarz_aa =
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array_3_init mo_num mo_num mo_num (fun i j k ->
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array_3_init mo_num mo_num mo_num (fun i j k ->
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@ -320,12 +321,13 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
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(s3 = s4 && m_3_Fschwarz_aa.{l,m,n} < eps ) ||
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(s3 = s4 && m_3_Fschwarz_aa.{l,m,n} < eps ) ||
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(s3 <> s4 && m_3_Fschwarz_ab.{l,m,n} < eps )
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(s3 <> s4 && m_3_Fschwarz_ab.{l,m,n} < eps )
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then
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then
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0.
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else
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Array.fold_left (fun accu a ->
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Array.fold_left (fun accu a ->
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accu +. h_two a i j k s1 s2 *. f_two a l m n s3 s4
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accu +. h_two a i j k s1 s2 *. f_two a l m n s3 s4
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) 0. mos_cabs
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) 0. mos_cabs
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else
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0.
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in
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in
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*)
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(* Pre-compute dressed integrals *)
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(* Pre-compute dressed integrals *)
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if Parallel.master then Printf.printf "Computing m_0111_1H_1F\n%!" ;
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if Parallel.master then Printf.printf "Computing m_0111_1H_1F\n%!" ;
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@ -1011,6 +1013,10 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
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in
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in
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let ncabs = Array.length mos_cabs in
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let tmp_h = Mat.make0 ncabs 9 in
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let tmp_f = Mat.make0 ncabs 9 in
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let f_3 ki kj =
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let f_3 ki kj =
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let i, j, m, k, l, n, s1, s2, s3, phase =
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let i, j, m, k, l, n, s1, s2, s3, phase =
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match Excitation.of_det ki kj with
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match Excitation.of_det ki kj with
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@ -1037,7 +1043,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
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+. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
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+. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
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+. sum mos_cabs (fun a -> h_two a k j m s2 s3 *. f_two a i n l s3 s1)
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+. sum mos_cabs (fun a -> h_two a k j m s2 s3 *. f_two a i n l s3 s1)
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-. sum mos_cabs (fun a -> h_two a l j m s2 s3 *. f_two a i n k s3 s1)
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-. sum mos_cabs (fun a -> h_two a l j m s2 s3 *. f_two a i n k s3 s1)
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*)
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sum_schwarz k i j m n l s1 s2 s3 s3
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sum_schwarz k i j m n l s1 s2 s3 s3
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+. sum_schwarz n i j m l k s1 s2 s2 s3
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+. sum_schwarz n i j m l k s1 s2 s2 s3
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-. sum_schwarz l i j m n k s1 s2 s3 s3
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-. sum_schwarz l i j m n k s1 s2 s3 s3
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@ -1047,6 +1053,26 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
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+. sum_schwarz n j m i l k s2 s3 s2 s1
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+. sum_schwarz n j m i l k s2 s3 s2 s1
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+. sum_schwarz k j m i n l s2 s3 s3 s1
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+. sum_schwarz k j m i n l s2 s3 s3 s1
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-. sum_schwarz l j m i n k s2 s3 s3 s1
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-. sum_schwarz l j m i n k s2 s3 s3 s1
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*)
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Array.iteri (fun idx a -> tmp_f.{idx+1,7} <- f_two a i l k s2 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,5} <- f_two a j l k s2 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,2} <- f_two a m l k s2 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,9} <- f_two a i n k s3 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,4} <- f_two a j n k s3 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,3} <- f_two a m n k s3 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,8} <- f_two a i n l s3 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,6} <- f_two a j n l s3 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,1} <- f_two a m n l s3 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,3} <- if tmp_f.{idx+1,3} = 0. then 0. else -. h_two a l i j s1 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,1} <- if tmp_f.{idx+1,1} = 0. then 0. else h_two a k i j s1 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,2} <- if tmp_f.{idx+1,2} = 0. then 0. else h_two a n i j s1 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,5} <- if tmp_f.{idx+1,5} = 0. then 0. else -. h_two a n i m s1 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,6} <- if tmp_f.{idx+1,6} = 0. then 0. else -. h_two a k i m s1 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,4} <- if tmp_f.{idx+1,4} = 0. then 0. else h_two a l i m s1 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,9} <- if tmp_f.{idx+1,9} = 0. then 0. else -. h_two a l j m s2 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,7} <- if tmp_f.{idx+1,7} = 0. then 0. else h_two a n j m s2 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,8} <- if tmp_f.{idx+1,8} = 0. then 0. else h_two a k j m s2 s3) mos_cabs;
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dot (Mat.as_vec tmp_h) (Mat.as_vec tmp_f)
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| Alfa, Alfa, Beta
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| Alfa, Alfa, Beta
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| Beta, Beta, Alfa ->
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| Beta, Beta, Alfa ->
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(*
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(*
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@ -1058,7 +1084,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
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-. sum mos_cabs (fun a -> h_two a l m i s3 s1 *. f_two a j n k s3 s2)
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-. sum mos_cabs (fun a -> h_two a l m i s3 s1 *. f_two a j n k s3 s2)
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+. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
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+. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
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-. sum mos_cabs (fun a -> h_two a n i m s1 s3 *. f_two a j l k s2 s2)
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-. sum mos_cabs (fun a -> h_two a n i m s1 s3 *. f_two a j l k s2 s2)
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*)
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sum_schwarz l i j m k n s1 s2 s1 s3
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sum_schwarz l i j m k n s1 s2 s1 s3
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-. sum_schwarz k i j m l n s1 s2 s1 s3
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-. sum_schwarz k i j m l n s1 s2 s1 s3
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+. sum_schwarz l m j i n k s3 s2 s3 s1
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+. sum_schwarz l m j i n k s3 s2 s3 s1
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@ -1067,6 +1093,24 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
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-. sum_schwarz l m i j n k s3 s1 s3 s2
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-. sum_schwarz l m i j n k s3 s1 s3 s2
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+. sum_schwarz n j m i l k s2 s3 s2 s1
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+. sum_schwarz n j m i l k s2 s3 s2 s1
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-. sum_schwarz n i m j l k s1 s3 s2 s2
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-. sum_schwarz n i m j l k s1 s3 s2 s2
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*)
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Array.iteri (fun idx a -> tmp_f.{idx+1,1} <- f_two a m k n s1 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,2} <- f_two a m l n s1 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,4} <- f_two a i n l s3 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,5} <- f_two a j n l s3 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,3} <- f_two a i n k s3 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,6} <- f_two a j n k s3 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,7} <- f_two a i l k s2 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,8} <- f_two a j l k s2 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,1} <- if tmp_f.{idx+1,1} = 0. then 0. else h_two a l i j s1 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,2} <- if tmp_f.{idx+1,2} = 0. then 0. else -. h_two a k i j s1 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,3} <- if tmp_f.{idx+1,3} = 0. then 0. else +. h_two a l m j s3 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,4} <- if tmp_f.{idx+1,4} = 0. then 0. else -. h_two a k m j s3 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,5} <- if tmp_f.{idx+1,5} = 0. then 0. else +. h_two a k m i s3 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,6} <- if tmp_f.{idx+1,6} = 0. then 0. else -. h_two a l m i s3 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,7} <- if tmp_f.{idx+1,7} = 0. then 0. else +. h_two a n j m s2 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,8} <- if tmp_f.{idx+1,8} = 0. then 0. else -. h_two a n i m s1 s3) mos_cabs;
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dot ~n:(8*ncabs) (Mat.as_vec tmp_h) (Mat.as_vec tmp_f)
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| Alfa, Beta, Beta
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| Alfa, Beta, Beta
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| Beta, Alfa, Alfa ->
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| Beta, Alfa, Alfa ->
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(*
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(*
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@ -1078,7 +1122,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
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-. sum mos_cabs (fun a -> h_two a l j m s2 s3 *. f_two a i n k s3 s1)
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-. sum mos_cabs (fun a -> h_two a l j m s2 s3 *. f_two a i n k s3 s1)
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+. sum mos_cabs (fun a -> h_two a k m i s3 s1 *. f_two a j n l s3 s2)
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+. sum mos_cabs (fun a -> h_two a k m i s3 s1 *. f_two a j n l s3 s2)
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-. sum mos_cabs (fun a -> h_two a k j i s2 s1 *. f_two a m n l s3 s2)
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-. sum mos_cabs (fun a -> h_two a k j i s2 s1 *. f_two a m n l s3 s2)
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*)
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sum_schwarz l i j m k n s1 s2 s1 s3
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sum_schwarz l i j m k n s1 s2 s1 s3
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-. sum_schwarz n i j m k l s1 s2 s1 s2
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-. sum_schwarz n i j m k l s1 s2 s1 s2
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+. sum_schwarz n i m j k l s1 s3 s1 s2
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+. sum_schwarz n i m j k l s1 s3 s1 s2
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@ -1087,6 +1131,24 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
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-. sum_schwarz l j m i n k s2 s3 s3 s1
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-. sum_schwarz l j m i n k s2 s3 s3 s1
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+. sum_schwarz k m i j n l s3 s1 s3 s2
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+. sum_schwarz k m i j n l s3 s1 s3 s2
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-. sum_schwarz k j i m n l s2 s1 s3 s2
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-. sum_schwarz k j i m n l s2 s1 s3 s2
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*)
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Array.iteri (fun idx a -> tmp_f.{idx+1,6} <- f_two a i n k s3 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,4} <- f_two a i l k s2 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,5} <- f_two a j k n s1 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,1} <- f_two a m k n s1 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,2} <- f_two a m k l s1 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,3} <- f_two a j k l s1 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,7} <- f_two a j n l s3 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_f.{idx+1,8} <- f_two a m n l s3 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,1} <- if tmp_f.{idx+1,1} = 0. then 0. else h_two a l i j s1 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,2} <- if tmp_f.{idx+1,2} = 0. then 0. else -. h_two a n i j s1 s2) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,3} <- if tmp_f.{idx+1,3} = 0. then 0. else +. h_two a n i m s1 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,4} <- if tmp_f.{idx+1,4} = 0. then 0. else +. h_two a n j m s2 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,5} <- if tmp_f.{idx+1,5} = 0. then 0. else -. h_two a l i m s1 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,6} <- if tmp_f.{idx+1,6} = 0. then 0. else -. h_two a l j m s2 s3) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,7} <- if tmp_f.{idx+1,7} = 0. then 0. else +. h_two a k m i s3 s1) mos_cabs;
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Array.iteri (fun idx a -> tmp_h.{idx+1,8} <- if tmp_f.{idx+1,8} = 0. then 0. else -. h_two a k j i s2 s1) mos_cabs;
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dot ~n:(8*ncabs) (Mat.as_vec tmp_h) (Mat.as_vec tmp_f)
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| Beta, Alfa, Beta
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| Beta, Alfa, Beta
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| Alfa, Beta, Alfa -> assert false
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| Alfa, Beta, Alfa -> assert false
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in
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in
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