Working on Nuc

Basis/NucInt.ml

@@ -25,8 +25,8 @@ let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
 
 
 (** Compute all the integrals of a contracted class *)
-let contracted_class_shell_pair shell_p nucl_coord : float Zmap.t =
+let contracted_class_shell_pair shell_p geometry: float Zmap.t =
-  OneElectronRR.contracted_class_shell_pair ~zero_m shell_p nucl_coord  
+  OneElectronRR.contracted_class_shell_pair ~zero_m shell_p geometry
 
 
 let cutoff2 = cutoff *. cutoff
@@ -46,7 +46,7 @@ let index i j k l =
 
 
 (** Write all integrals to a file with the <ij|kl> convention *)
-let to_file ~filename basis nucl_coord =
+let to_file ~filename basis geometry =
   let to_int_tuple x = 
     let open Zkey in
     match to_int_tuple Kind_3 x with
@@ -87,7 +87,7 @@ let to_file ~filename basis nucl_coord =
 
       (* Compute all the integrals of the class *)
       let cls =
-        contracted_class_shell_pair shell_p nucl_coord
+        contracted_class_shell_pair shell_p geometry
       in
 
       (* Write the data in the output file *)

Basis/OneElectronRR.ml

@@ -123,7 +123,7 @@ let hvrr_one_e
 
 
 (** Computes all the one-electron integrals of the contracted shell pair *)
-let contracted_class_shell_pair ~zero_m shell_p nucl_coord : float Zmap.t =
+let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
 
   let shell_a = shell_p.(0).Shell_pair.shell_a
   and shell_b = shell_p.(0).Shell_pair.shell_b
@@ -169,9 +169,11 @@ let contracted_class_shell_pair ~zero_m shell_p nucl_coord : float Zmap.t =
           Coordinate.(center_ab |- shell_a.Contracted_shell.center) 
         in
 
-        for c=0 to Array.length nucl_coord - 1 do
+        for c=0 to Array.length geometry - 1 do
+          let element, nucl_coord = geometry.(c) in
+          let charge = Element.to_charge element |> Charge.to_float in
           let center_pc =
-            Coordinate.(shell_p.(ab).Shell_pair.center |- nucl_coord.(c) ) 
+            Coordinate.(shell_p.(ab).Shell_pair.center |- nucl_coord ) 
           in
           let norm_pq_sq = 
             Coordinate.dot center_pc center_pc
@@ -185,7 +187,7 @@ let contracted_class_shell_pair ~zero_m shell_p nucl_coord : float Zmap.t =
             let integral =
               zero_m_array.(0)
             in
-            contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral
+            contracted_class.(0) <- contracted_class.(0) -. coef_prod *. integral *. charge
           | _ ->
             let map = Zmap.create (2*maxm) in
             let norm_coef_scale = norm_coef_scale_p in
@@ -206,7 +208,7 @@ let contracted_class_shell_pair ~zero_m shell_p nucl_coord : float Zmap.t =
                     (center_ab, center_pa, center_pc)
                     map
                 in
-                contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
+                contracted_class.(i) <- contracted_class.(i) -. coef_prod *. integral *. charge
               )
       done
   end

run_integrals.ml

@@ -31,10 +31,7 @@ let run ~out =
   Overlap.to_file ~filename:(out_file^".overlap") basis
   ERI.to_file ~filename:(out_file^".eri") basis
   *)
-  let nucl_coord = 
+  NucInt.to_file ~filename:(out_file^".nuc") basis nuclei
-    Array.map (fun (_,c) -> c) nuclei
-  in
-  NucInt.to_file ~filename:(out_file^".nuc") basis nucl_coord
 
 
 let () =