Function to read the basis of an element

ocaml/gto.ml

@@ -2,6 +2,7 @@ open Core.Std;;
 open Qptypes;;
 
 exception GTO_Read_Failure of string
+exception End_Of_Basis
 
 type t =
 { sym  : Symmetry.t ;
@@ -32,6 +33,8 @@ let of_prim_coef_list pc =
 let read_one in_channel =
   (* Fetch number of lines to read on first line *)
   let buffer = input_line in_channel in
+  if ( (String.strip buffer) = "" ) then
+     raise End_Of_Basis;
   let sym_str = String.sub buffer 0 2 in
   let   n_str = String.sub buffer 2 ((String.length buffer)-2) in
   let sym = Symmetry.of_string (String.strip sym_str) in
@@ -62,7 +65,37 @@ let read_one in_channel =
   |> of_prim_coef_list
 ;;
 
+(** Read all the basis functions of an element *)
+let read_basis in_channel =
+  let rec read result =
+    try
+      let gto = read_one in_channel in
+      read (gto::result)
+    with
+    | End_Of_Basis -> List.rev result
+  in read []  
+;;
 
+(** Find an element in the basis set file *)
+let find in_channel element =
+  let element_read = ref Element.X in
+  while !element_read <> element
+  do
+    let buffer = input_line in_channel in
+    try
+      element_read := Element.of_string buffer
+    with
+    | Element.ElementError _ -> ()
+  done ;
+  !element_read
+;;
+
+let read_basis_of_element in_channel element =
+  find in_channel element ;
+  read_basis in_channel ;
+;;
+
+(** Transform the gto to a string *)
 let to_string { sym = sym ; lc = lc } =
   let f (p,c) = Printf.sprintf "( %s, %f )" (Primitive.to_string p) c
   in

ocaml/test_gto.ml

@@ -9,13 +9,28 @@ let test_prim () =
   |> print_string
 ;;
   
-let test_gto () =
+let test_gto_1 () =
   let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pVDZ" in
   ignore (input_line in_channel);
   let gto = Gto.read_one in_channel in
   print_string (Gto.to_string gto);
   let gto = Gto.read_one in_channel in
   print_string (Gto.to_string gto);
+  let gto = Gto.read_one in_channel in
+  print_string (Gto.to_string gto);
+;;
+
+let test_gto_2 () =
+  let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pVDZ" in
+  ignore (input_line in_channel);
+  let basis = Gto.read_basis in_channel in
+  List.iter basis ~f:(fun x-> Printf.printf "%s\n" (Gto.to_string x))
+;;
+
+let test_gto () =
+  let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pVDZ" in
+  let basis = Gto.read_basis_of_element in_channel Element.C in
+  List.iter basis ~f:(fun x-> Printf.printf "%s\n" (Gto.to_string x))
 ;;
 
 let test_module () =