F12 with modifiable parameters

Basis/F12.ml

@@ -9,10 +9,13 @@ module T = struct
 
   let name = "F12"
 
-  let f12_factor = F12factor.gaussian_geminal 1.0
-
   let class_of_contracted_shell_pair_couple ~basis shell_pair_couple = 
-    let g = f12_factor.F12factor.gaussian in
+    let f12 =
+      match Basis.f12 basis with
+      | Some f12 -> f12
+      | None -> invalid_arg "f12 factor should not be None"
+    in 
+    let g = f12.F12factor.gaussian in
     F12RR.contracted_class_shell_pair_couple ~basis 
       g.GaussianOperator.expo_g_inv
       g.GaussianOperator.coef_g

run_fci_f12.ml

@@ -30,11 +30,9 @@ let () =
           arg=Without_arg ;
           doc="Freeze core MOs. Default is false."; } ;
 
-(*
         { short='e' ; long="expo" ; opt=Optional;
           arg=With_arg "<float>";
           doc="Exponent of the Gaussian geminal"; } ;
-*)
 
         { short='s' ; long="state" ; opt=Optional;
           arg=With_arg "<int>";
@@ -58,13 +56,12 @@ let () =
     | None   -> 0
   in
 
-(*
+
   let expo = 
     match Command_line.get "expo" with
     | Some x -> float_of_string x
     | None   -> 1.0
   in
-*)
 
   let state =
     match Command_line.get "state" with
@@ -83,14 +80,9 @@ let () =
     else Printing.ppf_dev_null
   in
 
-(*
   let f12 =
     F12factor.gaussian_geminal expo
   in
-*)
-  let f12 =
-    F12factor.gaussian_geminal 1.0
-  in
 
   let simulation =
     Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file