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QCaml
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Removed Schwarz screening in f12

This commit is contained in:
Anthony Scemama 2020-02-06 19:36:57 +01:00
parent 2408ef9268
commit 01b56ea5f8
1 changed files with 67 additions and 5 deletions
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72
MOBasis/HF12.ml
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@ -290,6 +290,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
let f_one = fun _ _ _ -> 0. in
(*
let s, s' = Spin.(Alfa, Beta) in
let m_3_Hschwarz_aa =
array_3_init mo_num mo_num mo_num (fun i j k ->
@ -320,12 +321,13 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
(s3 = s4 && m_3_Fschwarz_aa.{l,m,n} < eps ) ||
(s3 <> s4 && m_3_Fschwarz_ab.{l,m,n} < eps )
then
0.
else
Array.fold_left (fun accu a ->
accu +. h_two a i j k s1 s2 *. f_two a l m n s3 s4
) 0. mos_cabs
else
0.
in
*)
(* Pre-compute dressed integrals *)
if Parallel.master then Printf.printf "Computing m_0111_1H_1F\n%!" ;
@ -1011,6 +1013,10 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
in
let ncabs = Array.length mos_cabs in
let tmp_h = Mat.make0 ncabs 9 in
let tmp_f = Mat.make0 ncabs 9 in
let f_3 ki kj =
let i, j, m, k, l, n, s1, s2, s3, phase =
match Excitation.of_det ki kj with
@ -1037,7 +1043,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
+. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
+. sum mos_cabs (fun a -> h_two a k j m s2 s3 *. f_two a i n l s3 s1)
-. sum mos_cabs (fun a -> h_two a l j m s2 s3 *. f_two a i n k s3 s1)
*)
sum_schwarz k i j m n l s1 s2 s3 s3
+. sum_schwarz n i j m l k s1 s2 s2 s3
-. sum_schwarz l i j m n k s1 s2 s3 s3
@ -1047,6 +1053,26 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
+. sum_schwarz n j m i l k s2 s3 s2 s1
+. sum_schwarz k j m i n l s2 s3 s3 s1
-. sum_schwarz l j m i n k s2 s3 s3 s1
*)
Array.iteri (fun idx a -> tmp_f.{idx+1,7} <- f_two a i l k s2 s1) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,5} <- f_two a j l k s2 s2) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,2} <- f_two a m l k s2 s3) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,9} <- f_two a i n k s3 s1) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,4} <- f_two a j n k s3 s2) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,3} <- f_two a m n k s3 s3) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,8} <- f_two a i n l s3 s1) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,6} <- f_two a j n l s3 s2) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,1} <- f_two a m n l s3 s3) mos_cabs;
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;
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;
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;
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;
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;
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;
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;
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;
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;
dot (Mat.as_vec tmp_h) (Mat.as_vec tmp_f)
| Alfa, Alfa, Beta
| Beta, Beta, Alfa ->
(*
@ -1058,7 +1084,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
-. sum mos_cabs (fun a -> h_two a l m i s3 s1 *. f_two a j n k s3 s2)
+. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
-. sum mos_cabs (fun a -> h_two a n i m s1 s3 *. f_two a j l k s2 s2)
*)
sum_schwarz l i j m k n s1 s2 s1 s3
-. sum_schwarz k i j m l n s1 s2 s1 s3
+. sum_schwarz l m j i n k s3 s2 s3 s1
@ -1067,6 +1093,24 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
-. sum_schwarz l m i j n k s3 s1 s3 s2
+. sum_schwarz n j m i l k s2 s3 s2 s1
-. sum_schwarz n i m j l k s1 s3 s2 s2
*)
Array.iteri (fun idx a -> tmp_f.{idx+1,1} <- f_two a m k n s1 s3) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,2} <- f_two a m l n s1 s3) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,4} <- f_two a i n l s3 s1) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,5} <- f_two a j n l s3 s2) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,3} <- f_two a i n k s3 s1) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,6} <- f_two a j n k s3 s2) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,7} <- f_two a i l k s2 s1) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,8} <- f_two a j l k s2 s2) mos_cabs;
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;
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;
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;
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;
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;
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;
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;
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;
dot ~n:(8*ncabs) (Mat.as_vec tmp_h) (Mat.as_vec tmp_f)
| Alfa, Beta, Beta
| Beta, Alfa, Alfa ->
(*
@ -1078,7 +1122,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
-. sum mos_cabs (fun a -> h_two a l j m s2 s3 *. f_two a i n k s3 s1)
+. sum mos_cabs (fun a -> h_two a k m i s3 s1 *. f_two a j n l s3 s2)
-. sum mos_cabs (fun a -> h_two a k j i s2 s1 *. f_two a m n l s3 s2)
*)
sum_schwarz l i j m k n s1 s2 s1 s3
-. sum_schwarz n i j m k l s1 s2 s1 s2
+. sum_schwarz n i m j k l s1 s3 s1 s2
@ -1087,6 +1131,24 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
-. sum_schwarz l j m i n k s2 s3 s3 s1
+. sum_schwarz k m i j n l s3 s1 s3 s2
-. sum_schwarz k j i m n l s2 s1 s3 s2
*)
Array.iteri (fun idx a -> tmp_f.{idx+1,6} <- f_two a i n k s3 s1) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,4} <- f_two a i l k s2 s1) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,5} <- f_two a j k n s1 s3) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,1} <- f_two a m k n s1 s3) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,2} <- f_two a m k l s1 s2) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,3} <- f_two a j k l s1 s2) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,7} <- f_two a j n l s3 s2) mos_cabs;
Array.iteri (fun idx a -> tmp_f.{idx+1,8} <- f_two a m n l s3 s2) mos_cabs;
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;
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;
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;
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;
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;
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;
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;
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;
dot ~n:(8*ncabs) (Mat.as_vec tmp_h) (Mat.as_vec tmp_f)
| Beta, Alfa, Beta
| Alfa, Beta, Alfa -> assert false
in