Cleaned AO Basis

Basis/AOBasis.ml

@@ -12,6 +12,16 @@ type t =
   cartesian     : bool;
 }
 
+let basis     t = t.basis
+let overlap   t = Lazy.force t.overlap
+let ortho     t = Lazy.force t.ortho
+let eN_ints   t = Lazy.force t.eN_ints
+let ee_ints   t = Lazy.force t.ee_ints
+let kin_ints  t = Lazy.force t.kin_ints
+let cartesian t = t.cartesian
+
+
+
 let make ~cartesian ~basis nuclei =
 
   let overlap = lazy (

Basis/AOBasis.mli

@@ -1,16 +1,32 @@
 (** Data structure for Atomic Orbitals. *)
 
-type t = private
-{
-  basis      : Basis.t ;                      (* One-electron basis set *)
-  overlap    : Overlap.t lazy_t;              (* Overlap matrix *)
-  ortho      : Orthonormalization.t lazy_t;   (* Orthonormalization matrix of the overlap *)
-  eN_ints    : NucInt.t lazy_t;               (* Electron-nucleus potential integrals *)
-  ee_ints    : ERI.t lazy_t;                  (* Electron-electron potential integrals *)
-  kin_ints   : KinInt.t lazy_t;               (* Kinetic energy integrals *)
-  cartesian  : bool ;                         (* If true, use cartesian Gaussians (6d, 10f, ...) *)
-}
+type t 
 
+(** {1 Accessors} *)
+
+val basis : t -> Basis.t 
+(** One-electron basis set *)
+
+val overlap : t -> Overlap.t 
+(** Overlap matrix *)
+
+val ortho : t -> Orthonormalization.t 
+(** Orthonormalization matrix of the overlap *)
+
+val eN_ints : t -> NucInt.t 
+(** Electron-nucleus potential integrals *)
+
+val ee_ints : t -> ERI.t 
+(** Electron-electron potential integrals *)
+
+val kin_ints : t -> KinInt.t 
+(** Kinetic energy integrals *)
+
+val cartesian : t -> bool 
+(** If true, use cartesian Gaussians (6d, 10f, ...) *)
+
+
+(** {1 Creators} *)
 
 val make : cartesian:bool -> basis:Basis.t -> Nuclei.t -> t
 (** Creates the data structure for atomic orbitals from a {Basis.t} and the
@@ -18,4 +34,5 @@ val make : cartesian:bool -> basis:Basis.t -> Nuclei.t -> t
 
 
 (** {2 Tests} *)
+
 val test_case : t -> unit Alcotest.test_case list

MOBasis/MOBasis.ml

@@ -130,19 +130,19 @@ let make ~simulation ~mo_type ~mo_occupation ~mo_coef ()  =
     Si.ao_basis simulation
   in
   let eN_ints = lazy (
-    Lazy.force ao_basis.AOBasis.eN_ints 
+    AOBasis.eN_ints ao_basis
     |> NucInt.matrix
     |> mo_matrix_of_ao_matrix ~mo_coef   
     |> NucInt.of_matrix
   )
   and kin_ints = lazy (
-    Lazy.force ao_basis.AOBasis.kin_ints 
+    AOBasis.kin_ints ao_basis
     |> KinInt.matrix
     |> mo_matrix_of_ao_matrix ~mo_coef  
     |> KinInt.of_matrix
   )
   and ee_ints = lazy (
-    Lazy.force ao_basis.AOBasis.ee_ints 
+    AOBasis.ee_ints ao_basis
     |> four_index_transform ~mo_coef   
   )
   in

SCF/Fock.ml

@@ -18,9 +18,9 @@ module Ao = AOBasis
 
 let make ~density ?(threshold=Constants.epsilon) ao_basis =
   let m_P  = density
-  and m_T  = Lazy.force ao_basis.Ao.kin_ints |> KinInt.matrix 
-  and m_V  = Lazy.force ao_basis.Ao.eN_ints  |> NucInt.matrix
-  and m_G  = Lazy.force ao_basis.Ao.ee_ints  
+  and m_T  = Ao.kin_ints ao_basis |> KinInt.matrix 
+  and m_V  = Ao.eN_ints  ao_basis |> NucInt.matrix
+  and m_G  = Ao.ee_ints  ao_basis 
   in
   let nBas = Mat.dim1 m_T
   in

SCF/Guess.ml

@@ -12,19 +12,19 @@ module El = Electrons
 module Ov = Overlap
 
 let hcore_guess ao_basis = 
-  let eN_ints  = Lazy.force ao_basis.Ao.eN_ints  |> NucInt.matrix
-  and kin_ints = Lazy.force ao_basis.Ao.kin_ints |> KinInt.matrix
+  let eN_ints  = Ao.eN_ints  ao_basis |> NucInt.matrix
+  and kin_ints = Ao.kin_ints ao_basis |> KinInt.matrix
   in
   Mat.add eN_ints kin_ints
 
 
 let huckel_guess ao_basis =
   let c = 0.5 *. 1.75 in
-  let ao_num = Basis.size ao_basis.Ao.basis in
-  let eN_ints  = Lazy.force ao_basis.Ao.eN_ints  |> NucInt.matrix
-  and kin_ints = Lazy.force ao_basis.Ao.kin_ints |> KinInt.matrix
-  and overlap  = Lazy.force ao_basis.Ao.overlap  |> Ov.matrix
-  and m_X = Lazy.force ao_basis.Ao.ortho
+  let ao_num   = Ao.basis    ao_basis |> Basis.size in
+  let eN_ints  = Ao.eN_ints  ao_basis |> NucInt.matrix
+  and kin_ints = Ao.kin_ints ao_basis |> KinInt.matrix
+  and overlap  = Ao.overlap  ao_basis |> Ov.matrix
+  and m_X      = Ao.ortho    ao_basis
   in
   let diag = Array.init (ao_num+1) (fun i -> if i=0 then 0. else
     eN_ints.{i,i} +. kin_ints.{i,i})
@@ -62,8 +62,8 @@ let test_case ao_basis =
       let a = Lacaml.D.Mat.to_array matrix in
       let reference =
         Lacaml.D.Mat.add 
-          (Lazy.force ao_basis.AOBasis.eN_ints   |> NucInt.matrix)
-          (Lazy.force ao_basis.AOBasis.kin_ints  |> KinInt.matrix)
+          (AOBasis.eN_ints  ao_basis |> NucInt.matrix)
+          (AOBasis.kin_ints ao_basis |> KinInt.matrix)
         |> Lacaml.D.Mat.to_array
       in
       Array.iteri (fun i x ->

SCF/RHF.ml

@@ -30,18 +30,18 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
 
   (* Orthogonalization matrix *)
   let m_X = 
-    Lazy.force ao_basis.Ao.ortho
+    Ao.ortho ao_basis
   in
 
 
   (* Overlap matrix *)
   let m_S =
-    Lazy.force  ao_basis.Ao.overlap
+    Ao.overlap ao_basis
     |> Ov.matrix
   in
 
-  let m_T = Lazy.force ao_basis.Ao.kin_ints |> KinInt.matrix
-  and m_V = Lazy.force ao_basis.Ao.eN_ints  |> NucInt.matrix
+  let m_T = Ao.kin_ints ao_basis |> KinInt.matrix
+  and m_V = Ao.eN_ints  ao_basis |> NucInt.matrix
   in
 
   (* Level shift in MO basis *)

run_integrals.ml

@@ -37,10 +37,10 @@ let run ~out =
   print_endline @@ Basis.to_string  @@ Simulation.basis s;
 
   let ao_basis = Simulation.ao_basis s in
-  let overlap  = Lazy.force ao_basis.AOBasis.overlap  in
-  let eN_ints  = Lazy.force ao_basis.AOBasis.eN_ints  in
-  let kin_ints = Lazy.force ao_basis.AOBasis.kin_ints in
-  let ee_ints  = Lazy.force ao_basis.AOBasis.ee_ints  in
+  let overlap  = AOBasis.overlap  ao_basis in
+  let eN_ints  = AOBasis.eN_ints  ao_basis in
+  let kin_ints = AOBasis.kin_ints ao_basis in
+  let ee_ints  = AOBasis.ee_ints  ao_basis in
   Overlap.to_file ~filename:(out_file^".overlap") overlap;
   NucInt.to_file ~filename:(out_file^".nuc") eN_ints;
   KinInt.to_file ~filename:(out_file^".kin") kin_ints;