Update Angular_momentum

Angular_momentum.ml

@@ -4,34 +4,50 @@ type t =
   | S | P | D | F | G | H | I | J | K | L | M | N | O
 
 let of_char = function
-  | 's' | 'S' -> S
+  | 's' | 'S' -> S      | 'p' | 'P' -> P
-  | 'p' | 'P' -> P
+  | 'd' | 'D' -> D      | 'f' | 'F' -> F
-  | 'd' | 'D' -> D
+  | 'g' | 'G' -> G      | 'h' | 'H' -> H
-  | 'f' | 'F' -> F
+  | 'i' | 'I' -> I      | 'j' | 'J' -> J
-  | 'g' | 'G' -> G
+  | 'k' | 'K' -> K      | 'l' | 'L' -> L
-  | 'h' | 'H' -> H
+  | 'm' | 'M' -> M      | 'n' | 'N' -> N
-  | 'i' | 'I' -> I
-  | 'j' | 'J' -> J
-  | 'k' | 'K' -> K
-  | 'l' | 'L' -> L
-  | 'm' | 'M' -> M
-  | 'n' | 'N' -> N
   | 'o' | 'O' -> O
   | c -> raise (AngularMomentumError c)
 
 let to_string = function
-  | S -> "S"
+  | S -> "S"       | P -> "P"
-  | P -> "P"
+  | D -> "D"       | F -> "F"
-  | D -> "D"
+  | G -> "G"       | H -> "H"
-  | F -> "F"
+  | I -> "I"       | J -> "J"
-  | G -> "G"
+  | K -> "K"       | L -> "L"
-  | H -> "H"
+  | M -> "M"       | N -> "N"
-  | I -> "I"
-  | J -> "J"
-  | K -> "K"
-  | L -> "L"
-  | M -> "M"
-  | N -> "N"
   | O -> "O"
 
+let to_char = function
+  | S -> 'S'       | P -> 'P'
+  | D -> 'D'       | F -> 'F'
+  | G -> 'G'       | H -> 'H'
+  | I -> 'I'       | J -> 'J'
+  | K -> 'K'       | L -> 'L'
+  | M -> 'M'       | N -> 'N'
+  | O -> 'O'
+
+let to_int = function
+  | S -> 0         | P -> 1
+  | D -> 2         | F -> 3
+  | G -> 4         | H -> 5
+  | I -> 6         | J -> 7
+  | K -> 8         | L -> 9
+  | M -> 10        | N -> 11
+  | O -> 12
+
+let of_int = function
+  | 0 -> S         | 1 -> P
+  | 2 -> D         | 3 -> F
+  | 4 -> G         | 5 -> H
+  | 6 -> I         | 7 -> J
+  | 8 -> K         | 9 -> L
+  | 10 -> M       | 11 -> N
+  | 12 -> O
+
+
 

Basis_lexer.mll

@@ -3,6 +3,8 @@ exception SyntaxError of string
 
 open Basis_parser
 
+}
+
 let eol = ['\n']
 let white = [' ' '\t']+
 let element   = ['A'-'Z' 'a'-'z']+ white? eol

Basis_parser.mly

@@ -1,3 +1,5 @@
+/* Parses basis sets in GAMESS format */
+
 %{
 
 %}

Makefile

@@ -3,7 +3,7 @@
 LIBS=
 PKGS=
 OCAMLCFLAGS="-g"
-OCAMLBUILD=ocamlbuild -use-menhir -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) 
+OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) 
 MLLFILES=$(wildcard *.mll) 
 MLYFILES=$(wildcard *.mly) 
 MLFILES=$(wildcard *.ml)