Renamed mu_erf into range_separation

Basis/ERI_lr.ml

@@ -16,9 +16,9 @@ module T = struct
 
   let zero_m z =
     let mu_erf = 
-      match z.mu_erf with
+      match z.range_separation with
       | Some x -> x
-      | None   -> 0.5  (* TODO invalid_arg "mu_erf is None" *)
+      | None   -> 0.5  (* TODO invalid_arg "range_separation is None" *)
     in
     let m = mu_erf *. mu_erf in
     let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in

Basis/TwoElectronRR.ml

@@ -301,7 +301,7 @@ let rec hvrr_two_e
 
 
 
-let contracted_class_shell_pair_couple ~zero_m ?mu_erf shell_pair_couple : float Zmap.t =
+let contracted_class_shell_pair_couple ~zero_m ?range_separation shell_pair_couple : float Zmap.t =
 
     let maxm = Am.to_int (Cspc.ang_mom shell_pair_couple) in
 
@@ -340,7 +340,7 @@ let contracted_class_shell_pair_couple ~zero_m ?mu_erf shell_pair_couple : float
         let norm_pq_sq = Co.dot center_pq center_pq in
         let expo_p_inv = Psp.exponent_inv sp_ab in
         let expo_q_inv = Psp.exponent_inv sp_cd in
-        let zero = Zp.zero ?mu_erf zero_m in
+        let zero = Zp.zero ?range_separation zero_m in
         let zero_m_array = zero_m
           { zero with
             maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ;
@@ -411,7 +411,7 @@ let contracted_class_shell_pair_couple ~zero_m ?mu_erf shell_pair_couple : float
 
 
 
-let contracted_class_atomic_shell_pair_couple ~zero_m ?mu_erf atomic_shell_pair_couple : float Zmap.t =
+let contracted_class_atomic_shell_pair_couple ~zero_m ?range_separation atomic_shell_pair_couple : float Zmap.t =
 
     let maxm = Am.to_int (Aspc.ang_mom atomic_shell_pair_couple) in
 
@@ -454,7 +454,7 @@ let contracted_class_atomic_shell_pair_couple ~zero_m ?mu_erf atomic_shell_pair_
         let norm_pq_sq = Co.dot center_pq center_pq in
         let expo_q_inv = Psp.exponent_inv sp_cd in
 
-        let zero = Zp.zero ?mu_erf zero_m in
+        let zero = Zp.zero ?range_separation zero_m in
         let zero_m_array = zero_m
           { zero with
             maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ;

Basis/TwoElectronRRVectorized.ml

@@ -142,7 +142,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
   and vrr_v m angMom_a angMom_c =
 
     match (angMom_a.Po.tot, angMom_c.Po.tot) with
-    | (i,0) -> Some (vrr0_v angMom_a).(m)
+    | (_,0) -> Some (vrr0_v angMom_a).(m)
     | (_,_) ->
 
       let key =  Zkey.of_powers_six angMom_a angMom_c in
@@ -577,7 +577,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
 
 
 
-let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
+let contracted_class_shell_pairs ~zero_m ?range_separation ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
 
   let sp = Csp.shell_pairs shell_p
   and sq = Csp.shell_pairs shell_q
@@ -652,7 +652,7 @@ let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p
                         Co.dot center_pq center_pq
                       in
 
-                      let zero = Zp.zero ?mu_erf zero_m in
+                      let zero = Zp.zero ?range_separation zero_m in
                       let zero_m_array = 
                         zero_m
                         {zero with
@@ -761,7 +761,7 @@ let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p
                   z = (center_qc Co.Z).(cd) ;
                 })
             in
-            Array.iteri (fun ab shell_ab ->
+            Array.iteri (fun ab _shell_ab ->
                 let center_pa = Coordinate.make { Coordinate.
                     x = (center_pa Co.X).(ab) ;
                     y = (center_pa Co.Y).(ab) ;
@@ -769,7 +769,7 @@ let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p
                   }
                 in
                 let zero_m_array_tmp =
-                  Array.mapi (fun cd shell_cd ->
+                  Array.mapi (fun cd _shell_cd ->
                       if (abs_float coef.(ab).(cd) < cutoff) then
                         empty
                       else
@@ -783,7 +783,7 @@ let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p
                         let norm_pq_sq =
                           x *. x +. y *. y +. z *. z
                         in
-                        let zero = Zp.zero ?mu_erf zero_m in
+                        let zero = Zp.zero ?range_separation zero_m in
                         zero_m {zero with
                                 maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ;
                                 center_pq = Coordinate.make Coordinate.{x ; y ; z} ;

Basis/Zero_m_parameters.ml

@@ -8,15 +8,15 @@ type t =
   center_pa   : Coordinate.t ;
   center_qc   : Coordinate.t ;
   f12_factor  : F12factor.t option;
-  mu_erf      : float option;
+  range_separation : float option;
   zero_m_func : t -> float array ;
 }
 
-let zero ?f12_factor ?mu_erf zero_m_func = 
+let zero ?f12_factor ?range_separation zero_m_func = 
 {
   zero_m_func ;
   f12_factor ;
-  mu_erf;
+  range_separation ;
   maxm=0 ; 
   expo_p_inv = 0.;
   expo_q_inv = 0.;

Simulation.ml

@@ -5,7 +5,7 @@ type t = {
   basis             : Basis.t;
   ao_basis          : AOBasis.t;
   f12               : F12factor.t option;
-  mu_erf            : float option;
+  range_separation  : float option;
   nuclear_repulsion : float;
 }
 
@@ -15,14 +15,14 @@ let electrons         t = t.electrons
 let basis             t = t.basis
 let ao_basis          t = t.ao_basis
 let nuclear_repulsion t = t.nuclear_repulsion
-let mu_erf            t = t.mu_erf
+let range_separation  t = t.range_separation
 let f12               t = t.f12
 
 let make ?cartesian:(cartesian=false)
       ?multiplicity:(multiplicity=1)
       ?charge:(charge=0)
       ?f12
-      ?mu_erf
+      ?range_separation
       ~nuclei
       basis
   =
@@ -48,12 +48,12 @@ let make ?cartesian:(cartesian=false)
   in
 
   {
-    charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ; mu_erf ;
+    charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ; range_separation ;
     nuclear_repulsion ; 
   }
 
 
-let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?mu_erf ~nuclei ?(aux_basis_filenames=[]) basis_filename =
+let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?range_separation ~nuclei ?(aux_basis_filenames=[]) basis_filename =
   let nuclei =
     Nuclei.of_filename nuclei
   in
@@ -61,6 +61,6 @@ let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?mu_erf ~
     Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filenames)
   in
 
-  lazy (make ?mu_erf ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis)
+  lazy (make ?range_separation ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis)
   |> Parallel.broadcast
 

Simulation.mli

@@ -21,7 +21,7 @@ val nuclear_repulsion : t -> float
 val f12 : t -> F12factor.t option
 (** f12 correlation factor *)
 
-val mu_erf : t -> float option
+val range_separation : t -> float option
 (** Range-separation parameter of the electron repulsion integrals potential *)
 
 (** {1 Creation} *)
@@ -29,10 +29,10 @@ val mu_erf : t -> float option
 val make :
   ?cartesian:bool ->
   ?multiplicity:int -> ?charge:int -> ?f12:F12factor.t -> 
-  ?mu_erf:float -> nuclei:Nuclei.t -> Basis.t -> t
+  ?range_separation:float -> nuclei:Nuclei.t -> Basis.t -> t
 
 val of_filenames :
   ?cartesian:bool ->
   ?multiplicity:int -> ?charge:int -> ?f12:F12factor.t -> 
-  ?mu_erf: float -> nuclei:string -> ?aux_basis_filenames:string list -> string -> t
+  ?range_separation: float -> nuclei:string -> ?aux_basis_filenames:string list -> string -> t
 

run_integrals.ml

@@ -1,7 +1,7 @@
 let out_file    : string option ref = ref None
 let basis_file  : string option ref = ref None
 let nuclei_file : string option ref = ref None
-let mu_erf      : float  option ref = ref None
+let range_separation      : float  option ref = ref None
 
 
 let speclist = [
@@ -9,7 +9,7 @@ let speclist = [
     "File containing the atomic basis set") ;
   ( "-x" , Arg.String (fun x -> nuclei_file := Some x),
     "File containing the nuclear coordinates") ;
-  ( "-m" , Arg.Float  (fun x -> mu_erf := Some x),
+  ( "-m" , Arg.Float  (fun x -> range_separation := Some x),
     "Value of mu, the range separation factor.") ;
 ]
 
@@ -22,11 +22,11 @@ let run () =
     match !nuclei_file with
     | None -> raise (Invalid_argument "Coordinate file should be specified with -x")
     | Some x -> x
-  and mu_erf = !mu_erf
+  and range_separation = !range_separation
   in
 
   let s =
-    Simulation.of_filenames ?mu_erf ~nuclei:nuclei_file basis_file 
+    Simulation.of_filenames ?range_separation ~nuclei:nuclei_file basis_file 
   in
 
   print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
@@ -43,8 +43,8 @@ let run () =
   NucInt.to_file ~filename:("Nuc.dat") eN_ints;
   KinInt.to_file ~filename:("Kin.dat") kin_ints;
   ERI.to_file    ~filename:("ERI.dat") ee_ints;
-  match mu_erf with
-  | Some mu_erf ->
+  match range_separation with
+  | Some _mu ->
       ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis)
   | None -> ()
 

run_tests.ml

@@ -27,7 +27,7 @@ let () =
     in
 
     let simulation_closed_shell =
-      Simulation.of_filenames ~mu_erf:0.5 ~charge:0 ~cartesian:true ~multiplicity:1 ~nuclei:nuclei_file basis_file
+      Simulation.of_filenames ~range_separation:0.5 ~charge:0 ~cartesian:true ~multiplicity:1 ~nuclei:nuclei_file basis_file
     in
 
     let ao_basis =