Added Zero_m_parameters

Basis/ERI.ml

@@ -3,19 +3,24 @@
 open Constants
 open Util
 
+
+
 module Zm = struct
 
   let name = "Electron repulsion integrals"
 
-  let zero_m ~maxm ~expo_p_inv ~expo_q_inv ~norm_pq_sq =
-    let expo_pq_inv = expo_p_inv +. expo_q_inv in
+  open Zero_m_parameters
+
+  let zero_m z =
+    let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in
     assert (expo_pq_inv <> 0.);
-    let norm_pq_sq = 
-      if norm_pq_sq > integrals_cutoff then norm_pq_sq else 0.
-    in
     let exp_pq = 1. /. expo_pq_inv in
-    let t = norm_pq_sq *. exp_pq in
-    let f = two_over_sq_pi *. (sqrt exp_pq) in
+    let t =
+      if z.norm_pq_sq > integrals_cutoff then
+        z.norm_pq_sq *. exp_pq
+        else 0.
+    in
+    let maxm = z.maxm in
     let result = boys_function ~maxm t in
     let rec aux accu k = function
       | 0 -> result.(k) <- result.(k) *. accu
@@ -26,6 +31,7 @@ module Zm = struct
           aux new_accu (k+1) (l-1)
         end
     in
+    let f = two_over_sq_pi *. (sqrt exp_pq) in
     aux f 0 maxm;
     result
 

Basis/TwoElectronIntegrals.ml

@@ -17,8 +17,7 @@ module Fis = FourIdxStorage
 module type Zero_mType =
   sig
     val name : string
-    val zero_m : maxm:int -> expo_p_inv:float -> expo_q_inv:float ->
-        norm_pq_sq:float -> float array
+    val zero_m : Zero_m_parameters.t -> float array
   end
 
 

Basis/TwoElectronIntegrals.mli

@@ -11,8 +11,7 @@ module type Zero_mType =
 val name : string
 (** Name of the kind of integrals, for printing purposes. *)
 
-val zero_m : maxm:int -> expo_p_inv:float -> expo_q_inv:float ->
-  norm_pq_sq:float -> float array
+val zero_m : Zero_m_parameters.t -> float array
 (** The returned float array contains all the {% $(00|00)^m$ %} values, where
     [m] is the index of the array.
 

Basis/TwoElectronRR.ml

@@ -11,6 +11,7 @@ module Po   = Powers
 module Psp  = PrimitiveShellPair
 module Pspc = PrimitiveShellPairCouple
 module Ps   = PrimitiveShell
+module Zp   = Zero_m_parameters
 
 let cutoff = Constants.integrals_cutoff 
 let cutoff2 = cutoff *. cutoff
@@ -340,7 +341,9 @@ let contracted_class_shell_pair_couple ~zero_m shell_pair_couple : float Zmap.t
         let expo_q_inv = Psp.exponent_inv sp_cd in
 
         let zero_m_array = 
-          zero_m ~maxm ~expo_p_inv ~expo_q_inv ~norm_pq_sq
+          Zp.{
+            maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq
+          } |> zero_m
         in
 
         begin
@@ -451,7 +454,9 @@ let contracted_class_atomic_shell_pair_couple ~zero_m atomic_shell_pair_couple :
         let expo_q_inv = Psp.exponent_inv sp_cd in
 
         let zero_m_array = 
-          zero_m ~maxm ~expo_p_inv ~expo_q_inv ~norm_pq_sq
+          Zp.{
+            maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq
+          } |> zero_m
         in
 
         begin

Basis/TwoElectronRRVectorized.ml

@@ -10,6 +10,7 @@ module Cspc = ContractedShellPairCouple
 module Po   = Powers
 module Psp  = PrimitiveShellPair
 module Ps   = PrimitiveShell
+module Zp   = Zero_m_parameters
 
 exception NullQuartet
 exception Found
@@ -648,7 +649,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
                       in
 
                       let zero_m_array = 
-                        zero_m ~maxm:0 ~expo_p_inv ~expo_q_inv ~norm_pq_sq
+                        Zp.{
+                          maxm=0 ; expo_p_inv ; expo_q_inv ; norm_pq_sq
+                        } |> zero_m
                       in
                       zero_m_array.(0)
                     with NullQuartet -> 0.
@@ -761,7 +764,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
                           x *. x +. y *. y +. z *. z
                         in
 
-                        zero_m ~maxm ~expo_p_inv ~expo_q_inv ~norm_pq_sq
+                        Zp.{
+                          maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq
+                        } |> zero_m
                     ) sq
                 in
                 (* Transpose result *)

Basis/Zero_m_parameters.ml

@@ -0,0 +1,15 @@
+type t =
+{
+  expo_p_inv  : float ;
+  expo_q_inv  : float ;
+  norm_pq_sq  : float ;
+  maxm        : int;
+}
+
+let zero = 
+{
+  maxm=0 ; 
+  expo_p_inv = 0.;
+  expo_q_inv = 0.;
+  norm_pq_sq = 0.;
+}