diff --git a/HartreeFock/HartreeFock_type.mli b/HartreeFock/HartreeFock_type.mli index 7cdbcaa..3a7527b 100644 --- a/HartreeFock/HartreeFock_type.mli +++ b/HartreeFock/HartreeFock_type.mli @@ -1,10 +1,12 @@ +(** Data structure representing the output of a Hartree-Fock caculation *) + type t = { - guess : Guess.t; - eigenvectors : Lacaml.D.Mat.t ; - eigenvalues : Lacaml.D.Vec.t ; - energy : float ; - iterations : float array; + guess : Guess.t; (** Initial guess *) + eigenvectors : Lacaml.D.Mat.t ; (** Final eigenvectors *) + eigenvalues : Lacaml.D.Vec.t ; (** Final eigenvalues *) + energy : float ; (** Final energy *) + iterations : float array; (** Energies of all iterations *) } diff --git a/Utils/Angstrom.mli b/Utils/Angstrom.mli index b68535e..520d93c 100644 --- a/Utils/Angstrom.mli +++ b/Utils/Angstrom.mli @@ -1,12 +1,4 @@ (** 3D point in cartesian coordinates, where units are Angstroms. *) -type t = private { - x : float ; - y : float ; - z : float ; -} - - -val make : Point.t -> t -(** Create from a {!Point.t}. *) +include module type of Bohr diff --git a/Utils/Constants.mli b/Utils/Constants.mli index 73a1b08..38934ba 100644 --- a/Utils/Constants.mli +++ b/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}. *) diff --git a/Utils/Zmap.mli b/Utils/Zmap.mli new file mode 100644 index 0000000..b2a922a --- /dev/null +++ b/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) + +