Removed TRR

Basis/ContractedShellPair.ml

@@ -3,9 +3,6 @@ open Constants
 
 exception Null_contribution
 
-(** Array of shell pairs obtained from combining two contracted shells. The
-    two integers correspond to the indices of the combined shells.
-*)
 type t =
 {
   shell_a     : Contracted_shell.t;

Basis/TwoElectronRRVectorized.ml

@@ -45,9 +45,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
       | Not_found -> 
         let result = 
           let xyz = get_xyz angMom_a in
-          let am    = Powers.decr xyz angMom_a in
+          let am  = Powers.decr xyz angMom_a in
           let cab = Coordinate.get xyz center_ab in
-          let p0 = vrr0_v (m+1) am in
+          let p0  = vrr0_v (m+1) am in
 
           let result = Array.make_matrix np nq 0. in
           begin
@@ -328,7 +328,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
         in Zmap.add map_2d.(m) key result;
         result
 
-
+(*
   and trr_v angMom_a angMom_c =
 
     match (angMom_a.tot, angMom_c.tot) with
@@ -453,6 +453,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
           in
           Zmap.add map_2d.(0) key result;
           result
+          *)
   in
 
   let sum matrix =
@@ -461,8 +462,13 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
 
   let vrr_v a b = 
     let v = 
-      if Array.length zero_m_array < 6 then vrr_v 0 a b
+      (*
+      if Array.length zero_m_array < 10 then
+      *)
+      vrr_v 0 a b
+      (*
       else trr_v a b
+      *)
     in
     match v with 
       | None -> 0.

Simulation.ml

@@ -12,6 +12,11 @@ type t = {
 }
 
 let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis =
+
+  (* Tune Garbage Collector *)
+  let gc = Gc.get () in
+  Gc.set { gc with space_overhead = 1000  };
+
   let electrons =
     Electrons.make ~multiplicity ~charge nuclei
   in

run_integrals.ml

@@ -13,8 +13,6 @@ let speclist = [
 ]
 
 let run ~out =
-  let gc = Gc.get () in
-  Gc.set { gc with space_overhead = 1000  };
   let out_file = 
     match out with 
     | None -> raise (Invalid_argument "Output file should be specified with -o")