Cleaning in ERI

Basis/ERI.ml

@@ -2,20 +2,9 @@
 
 open Util
 open Constants
-open Bigarray
-
-let max_ao = 1 lsl 14
-
-type index_pair = { first : int ; second : int }
 
 type t = FourIdxStorage.t
 
-let get_chem = FourIdxStorage.get_chem
-let get_phys = FourIdxStorage.get_phys
-
-let set_chem = FourIdxStorage.set_chem
-let set_phys = FourIdxStorage.set_phys
-
 
 module Am  = AngularMomentum
 module As  = AtomicShell
@@ -23,6 +12,17 @@ module Asp = AtomicShellPair
 module Bs  = Basis
 module Cs  = ContractedShell
 module Csp = ContractedShellPair
+module Fis = FourIdxStorage
+
+
+let get_chem = Fis.get_chem
+let get_phys = Fis.get_phys
+
+let set_chem = Fis.set_chem
+let set_phys = Fis.set_phys
+
+let to_file = Fis.to_file
+
 
 
 (** (00|00)^m : Fundamental electron repulsion integral
@@ -67,9 +67,6 @@ let class_of_contracted_shell_pairs shell_p shell_q =
 
 
 let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs = 
-  let t0 = Unix.gettimeofday () in
-
-  let schwartz = 
   List.map (fun pair -> 
       let cls = 
         class_of_contracted_shell_pairs pair pair
@@ -78,11 +75,9 @@ let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
     ) shell_pairs
   |> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
   |> List.map fst
-  in
 
-  Printf.printf "%d shell pairs computed in %f seconds\n"
+
-    (List.length schwartz) (Unix.gettimeofday () -. t0);
+
-  schwartz
 
 let store_class ?(cutoff=integrals_cutoff) data cls shell_p shell_q = 
   let to_powers x = 
@@ -91,6 +86,7 @@ let store_class ?(cutoff=integrals_cutoff) data cls shell_p shell_q =
       | Three x -> x
       | _ -> assert false
   in
+
   Array.iteri (fun i_c powers_i ->
       let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
       let xi = to_powers powers_i in
@@ -120,36 +116,29 @@ let of_basis basis =
 
   let n = Bs.size basis
   and shell = Bs.contracted_shells basis
-  (*TODO
-    and atomic_shells = Bs.atomic_shells basis
-  *)
   in
 
-
-  (* Pre-compute all shell pairs *)
-  let shell_pairs =
-    Csp.of_contracted_shell_array shell
-  in
-
-  (* Pre-compute diagonal integrals for Schwartz *)
-  let schwartz = 
-    filter_contracted_shell_pairs shell_pairs
-  in
-
-  (* 4D data initialization *)
   let eri_array = 
-    FourIdxStorage.create ~size:n `Dense
+    Fis.create ~size:n `Dense
-    (*
+(*
-    FourIdxStorage.create ~size:n `Sparse
+    Fis.create ~size:n `Sparse
-    *)
+*)
   in
 
-  (* Compute ERIs *)
-
   let t0 = Unix.gettimeofday () in
-  let inn = ref 0 and out = ref 0 in
 
+  let shell_pairs =
+    Csp.of_contracted_shell_array shell
+    |> filter_contracted_shell_pairs ~cutoff:integrals_cutoff
+  in
+
+  Printf.printf "%d significant shell pairs computed in %f seconds\n"
+    (List.length shell_pairs) (Unix.gettimeofday () -. t0);
+
+
+  let t0 = Unix.gettimeofday () in
   let ishell = ref 0 in
+
   List.iter (fun shell_p ->
       let () = 
         if (Cs.index (Csp.shell_a shell_p) > !ishell) then
@@ -171,29 +160,20 @@ let of_basis basis =
               Csp.shell_pairs shell_q
             in
 
-            let swap = 
-              Array.length sp > Array.length sq 
-            in
-
-            (* Compute all the integrals of the class *)
             let f p q = 
               let cls = class_of_contracted_shell_pairs p q in
               store_class ~cutoff:integrals_cutoff eri_array cls p q
             in
-            if swap then
+
+            if Array.length sp > Array.length sq then
               f shell_q shell_p
             else
               f shell_p shell_q
-          ) schwartz
+          ) shell_pairs
       with Exit -> ()
-    ) schwartz;
+    ) shell_pairs ;
-  Printf.printf "In: %d  Out:%d\n" !inn !out ;
   Printf.printf "Computed ERIs in %f seconds\n%!" (Unix.gettimeofday () -. t0);
   eri_array
 
 
-(** Write all integrals to a file with the <ij|kl> convention *)
-let to_file = FourIdxStorage.to_file
-
-