From 666a4f4f69ca5f1b1dae8c4a3a39f88b08f3e2b1 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 6 Feb 2018 15:49:17 +0100
Subject: [PATCH] Fixed ERI

---
 Basis/ERI.ml     | 29 -----------------------------
 run_integrals.ml |  6 ++----
 2 files changed, 2 insertions(+), 33 deletions(-)

diff --git a/Basis/ERI.ml b/Basis/ERI.ml
index cf2b5a8..2897046 100644
--- a/Basis/ERI.ml
+++ b/Basis/ERI.ml
@@ -121,35 +121,20 @@ let to_file ~filename basis =
 
   for i=0 to (Array.length basis) - 1 do
     print_int basis.(i).Contracted_shell.indice ; print_newline ();
-    (*
     for j=0 to i do
-    *)
-  for j=0 to (Array.length basis) - 1 do
-      (*
       let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
-      *)
       try
-        (*
         if (schwartz_p_max < cutoff) then raise NullIntegral;
-        *)
         let
           shell_p = shell_pairs.(i).(j)
         in
 
-(*
         for k=0 to i do
           for l=0 to k do
-*)
-  for k=0 to (Array.length basis) - 1 do
-  for l=0 to (Array.length basis) - 1 do
-          (*
             let schwartz_q, schwartz_q_max = schwartz.(k).(l) in
-            *)
             try
-            (*
             if schwartz_p_max *. schwartz_q_max < cutoff2 then
               raise NullIntegral;
-              *)
             let
               shell_q = shell_pairs.(k).(l)
             in
@@ -162,26 +147,14 @@ let to_file ~filename basis =
             let cls =
               if swap then
                 if Array.length shell_p < 2 then
-                  (*
                   contracted_class_shell_pairs ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p 
-                  *)
-                  contracted_class_shell_pairs shell_q shell_p 
                 else
-                (*
                   contracted_class_shell_pairs_vec ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p 
-                  *)
-                  contracted_class_shell_pairs_vec shell_q shell_p 
               else
                 if Array.length shell_q < 2 then
-                  (*
                   contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q 
-                  *)
-                  contracted_class_shell_pairs shell_p shell_q 
                 else
-                  (*
                   contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q 
-                  *)
-                  contracted_class_shell_pairs_vec shell_p shell_q 
             in
 
             (* Write the data in the output file *)
@@ -207,7 +180,6 @@ let to_file ~filename basis =
                               Zmap.find cls key 
                             in
                               eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value;
-                              (*
                               eri_array.{(j_c-1),(k_c-1),(i_c-1),(l_c-1)} <- value;
                               eri_array.{(i_c-1),(l_c-1),(j_c-1),(k_c-1)} <- value;
                               eri_array.{(j_c-1),(l_c-1),(i_c-1),(k_c-1)} <- value;
@@ -215,7 +187,6 @@ let to_file ~filename basis =
                               eri_array.{(k_c-1),(j_c-1),(l_c-1),(i_c-1)} <- value;
                               eri_array.{(l_c-1),(i_c-1),(k_c-1),(j_c-1)} <- value;
                               eri_array.{(l_c-1),(j_c-1),(k_c-1),(i_c-1)} <- value;
-                              *)
                             if (abs_float value > cutoff) then
                               (inn := !inn + 1;
                               )
diff --git a/run_integrals.ml b/run_integrals.ml
index 545aaca..7c5aa87 100644
--- a/run_integrals.ml
+++ b/run_integrals.ml
@@ -27,11 +27,9 @@ let run ~out =
   let basis = Lazy.force Basis.basis in
   print_endline @@ Basis.to_string basis;
 
-  (*
-  Overlap.to_file ~filename:(out_file^".overlap") basis
+  Overlap.to_file ~filename:(out_file^".overlap") basis;
+  NucInt.to_file ~filename:(out_file^".nuc") basis nuclei;
   ERI.to_file ~filename:(out_file^".eri") basis
-  *)
-  NucInt.to_file ~filename:(out_file^".nuc") basis nuclei
 
 
 let () =