Removed Schwartz screening

Basis/TwoElectronIntegrals.ml

@@ -24,6 +24,7 @@ module Make(T : TwoEI_structure) = struct
 
   let class_of_contracted_shell_pair_couple = T.class_of_contracted_shell_pair_couple 
 
+  (*
   let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) ~basis shell_pairs =
     List.rev_map (fun pair ->
 	match Cspc.make ~cutoff pair pair with
@@ -35,6 +36,7 @@ module Make(T : TwoEI_structure) = struct
       ) shell_pairs
     |> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
     |> List.rev_map fst
+    *)
 
 
 (*  TODO                                                                                      
@@ -106,7 +108,6 @@ module Make(T : TwoEI_structure) = struct
 
     let shell_pairs =
       Csp.of_contracted_shell_array shell
-      |> filter_contracted_shell_pairs ~basis ~cutoff
     in
 
     Printf.printf "%d significant shell pairs computed in %f seconds\n"
@@ -212,7 +213,6 @@ module Make(T : TwoEI_structure) = struct
 
     let shell_pairs =
       Csp.of_contracted_shell_array shell
-      |> filter_contracted_shell_pairs ~basis ~cutoff
     in
 
     if Parallel.master then

Basis/TwoElectronIntegrals.mli

@@ -24,10 +24,12 @@ module Make : functor (T : TwoEI_structure) ->
     sig
       include module type of FourIdxStorage
 
+(*
       val filter_contracted_shell_pairs :
         ?cutoff:float -> basis:Basis.t ->
         ContractedShellPair.t list -> ContractedShellPair.t list
       (** Uses Schwartz screening on contracted shell pairs. *)
+*)
 
       val of_basis : Basis.t -> t
       (** Compute all ERI's for a given {!Basis.t}. *)

MOBasis/Localisation.ml

@@ -67,7 +67,7 @@
     (* 5. Fonction d'affichage *)
 
 let methode = "Boys_er";; (* Method for th orbitals localization *)
-let iteration = 1000000;;   (* Maximum number of iteration for each localization *)
+let iteration = 1_000_000;;   (* Maximum number of iteration for each localization *)
 let cc = 10e-6;;          (* Convergence criterion *)
 let pre_angle = 0.001;; (* Rotation of the matrix with a small angle to improve the convergence *)
 let epsilon = 1.;;        (* Rotation angle = angle /. epsilon, default value : epsilon = 1. *)
@@ -114,7 +114,10 @@ let localize mo_basis separation =
   in
   let ao_basis = MOBasis.ao_basis mo_basis in
   let n_core =
+  (*
     (Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2
+    *)
+    0
   in
   let charge = Simulation.charge simulation
                |>Charge.to_int

SCF/HartreeFock.ml

@@ -223,7 +223,6 @@ let make
   (* Orthogonalization matrix *)
   let m_X = 
     Ao.ortho ao_basis
-    |> Util.remove_epsilons
   in
 
   (* Overlap matrix *)
@@ -277,7 +276,6 @@ let make
     (* Density matrix over nocc occupied MOs *)
     let m_P =
       gemm  ~alpha:2.  ~transb:`T  ~k:nocc  m_C  m_C
-      |> Util.remove_epsilons
     in
 
     (* Fock matrix in AO basis *)
@@ -358,7 +356,6 @@ let make
     (* MOs in AO basis *)
     let m_C =
       gemm  m_X  m_C'
-      |> Util.remove_epsilons
       |> Conventions.rephase
     in
 
@@ -561,7 +558,6 @@ let make
     (* MOs in AO basis *)
     let m_C =
       gemm  m_X  m_C'
-      |> Util.remove_epsilons
       |> Conventions.rephase
     in