Merge branch 'master' of https://gitlab.com/zetalpha321/QCaml

run_hartree_fock.ml

@@ -54,7 +54,7 @@ let () =
 
   let guess = 
     match Command_line.get "guess" with
-    | None -> `Hcore
+    | None -> `Huckel
     | Some filename ->
       let s_guess = Simulation.of_filenames
           ~charge ~multiplicity ~nuclei:nuclei_file filename in

run_integrals.ml

@@ -1,16 +1,22 @@
-let out_file    : string option ref = ref None
+let out_file         : string option ref = ref None
-let basis_file  : string option ref = ref None
+let basis_file       : string option ref = ref None
-let nuclei_file : string option ref = ref None
+let nuclei_file      : string option ref = ref None
-let range_separation      : float  option ref = ref None
+let charge           : int    option ref = ref None
+let multiplicity     : int    option ref = ref None
+let range_separation : float  option ref = ref None
 
 
 let speclist = [
   ( "-b" , Arg.String (fun x -> basis_file := Some x),
     "File containing the atomic basis set") ;
+  ( "-c" , Arg.Int    (fun x -> charge := Some x),
+    "Total charge of the system") ;
+  ( "-m" , Arg.Int    (fun x -> multiplicity := Some x),
+    "Multiplicity of the system") ;
   ( "-x" , Arg.String (fun x -> nuclei_file := Some x),
     "File containing the nuclear coordinates") ;
-  ( "-m" , Arg.Float  (fun x -> range_separation := Some x),
+  ( "-u" , Arg.Float  (fun x -> range_separation := Some x),
-    "Value of mu, the range separation factor.") ;
+    "Value of mu, the range separation factor") ;
 ]
 
 let run () =
@@ -23,10 +29,13 @@ let run () =
     | None -> raise (Invalid_argument "Coordinate file should be specified with -x")
     | Some x -> x
   and range_separation = !range_separation
+  and charge = !charge
+  and multiplicity = !multiplicity
   in
 
   let s =
-    Simulation.of_filenames ?range_separation ~nuclei:nuclei_file basis_file 
+    Simulation.of_filenames ?range_separation ?charge ?multiplicity
+      ~nuclei:nuclei_file basis_file 
   in
 
   print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;