Documentation

HartreeFock/HartreeFock_type.mli

@@ -1,10 +1,12 @@
+(** Data structure representing the output of a Hartree-Fock caculation *)
+
 type t = 
   {
-    guess        : Guess.t;
+    guess        : Guess.t;         (** Initial guess *)
-    eigenvectors : Lacaml.D.Mat.t ;
+    eigenvectors : Lacaml.D.Mat.t ; (** Final eigenvectors *)
-    eigenvalues  : Lacaml.D.Vec.t ;
+    eigenvalues  : Lacaml.D.Vec.t ; (** Final eigenvalues  *)
-    energy       : float ;
+    energy       : float ;          (** Final energy *)
-    iterations   : float array;
+    iterations   : float array;     (** Energies of all iterations *)
   }
 
 

Utils/Angstrom.mli

@@ -1,12 +1,4 @@
 (** 3D point in cartesian coordinates, where units are Angstroms. *)
 
-type t = private {
+include module type of Bohr
-  x : float ;
-  y : float ;
-  z : float ;
-}
-
-
-val make : Point.t -> t
-(** Create from a {!Point.t}. *)
 

Utils/Constants.mli

@@ -1,3 +1,7 @@
+(** All constants used in the program.
+ *)
+
+
 val epsilon : float
 (** Value below which a float is considered null. Default is 10{^-20}. *)
 

Utils/Zmap.mli

@@ -0,0 +1,5 @@
+(** Hash table where the keys are of type Zkey.t (tuples of integers). *)
+
+include module type of Hashtbl.Make(Zkey)
+
+