Implemented read MOs from trexio

gaussian/lib/basis.mli

@@ -43,7 +43,7 @@ val general_basis : t -> General_basis.t
 (** Returns the [!GeneralBasis] that was used to build the current basis. *)
 
 
-(** {TREXIO} *)
+(** {1 TREXIO} *)
 
 val of_trexio : Trexio.trexio_file -> t
 val to_trexio : Trexio.trexio_file -> t -> unit

linear_algebra/lib/matrix.mli

@@ -25,7 +25,7 @@ val reshape_inplace : int -> int -> ('a,'b) t -> ('c,'d) t
 (** Changes the dimensions of the matrix *)
 
 val reshape_vec_inplace : int -> int -> ('a*'b) Vector.t -> ('a,'b) t
-(** Reshapres a vector into a matrix *)
+(** Reshapes a vector into a matrix *)
 
 val init_cols : int -> int -> (int -> int -> float) -> ('a,'b) t
 (** Creates an uninitialized matrix. *)

mo/lib/basis.ml

@@ -12,6 +12,7 @@ type mo_type =
   | RHF | ROHF | UHF | CASSCF | Projected
   | Natural of string
   | Localized of string
+  | From_trexio
 
 type t =
   {
@@ -162,7 +163,87 @@ let of_mo_basis simulation other =
 
 
 
+(** TREXIO *)
 
+let of_trexio ?mo_occupation ~simulation f =
+  let mo_type = From_trexio in
+  let mo_num = Trexio.read_mo_num f in
+  let ao_basis = Si.ao_basis simulation in
+  let mo_occupation = match mo_occupation with
+    | Some x -> x
+    | None ->
+        try
+          Trexio.read_mo_occupation f
+          |> Linear_algebra.Vector.of_array
+        with
+        | Failure _ -> 
+            let electrons = Si.electrons simulation in
+            let n_alfa = Particles.Electrons.n_alfa electrons in
+            let n_beta = Particles.Electrons.n_beta electrons in
+            Array.init mo_num (fun i ->
+              if i < n_beta then 2. else
+              if i < n_alfa then 1. else
+                0.)
+            |> Linear_algebra.Vector.of_array
+  in
+  let ao_num = 
+    Trexio.read_ao_num f
+  in
+  let mo_coef =
+    Trexio.read_mo_coefficient f
+    |> Linear_algebra.Vector.of_array
+    |> Linear_algebra.Matrix.reshape_vec_inplace ao_num mo_num
+  in
+  let eN_ints = 
+    try
+      let result =
+        Trexio.read_mo_1e_int_potential_n_e f
+        |> Linear_algebra.Vector.of_array
+        |> Linear_algebra.Matrix.reshape_vec_inplace mo_num mo_num
+      in lazy result
+    with
+    | Failure _ -> lazy (
+      Ao.Basis.eN_ints ao_basis
+      |> mo_matrix_of_ao_matrix ~mo_coef
+    )
+  and kin_ints =
+    try
+      let result =
+        Trexio.read_mo_1e_int_kinetic f
+        |> Linear_algebra.Vector.of_array
+        |> Linear_algebra.Matrix.reshape_vec_inplace mo_num mo_num
+      in lazy result
+    with
+    | Failure _ -> lazy (
+      Ao.Basis.kin_ints ao_basis
+      |> mo_matrix_of_ao_matrix ~mo_coef
+    )
+  and ee_ints =
+    (* TODO *)
+    lazy (failwith "Not implemented")
+  in
+  let one_e_ints = 
+    try
+      let result =
+        Trexio.read_mo_1e_int_core_hamiltonian f
+        |> Linear_algebra.Vector.of_array
+        |> Linear_algebra.Matrix.reshape_vec_inplace mo_num mo_num
+      in lazy result
+    with
+    | Failure _ -> lazy (
+      Matrix.add (Lazy.force eN_ints) (Lazy.force kin_ints)
+    )
+  in
+  { simulation ; mo_type ; mo_occupation ; mo_coef ;
+    eN_ints ; ee_ints ; kin_ints ; one_e_ints ;
+  }
+  
+
+let to_trexio _t =
+  failwith "Not implemented"
+
+
+(** Printers *)
 
 let pp_range ?(start=1) ?(finish=0) ppf t =
     let rows = Matrix.dim1 t.mo_coef

mo/lib/basis.mli

@@ -11,6 +11,7 @@ type mo_type =
   | RHF | ROHF | UHF | CASSCF | Projected
   | Natural of string
   | Localized of string
+  | From_trexio
 
 type t
 type mo = Mo_dim.t
@@ -90,7 +91,19 @@ val ao_matrix_of_mo_matrix :
   (mo,mo) Matrix.t -> (ao,ao) Matrix.t
 (** Build a matrix in AO basis from a matrix in MO basis. *)
 
-(** {1 Printers} *)
+
+(** {1 TREXIO} *)
+
+val of_trexio :
+   ?mo_occupation:mo Linear_algebra.Vector.t ->
+   simulation:Simulation.t ->
+   Trexio.trexio_file ->
+   t
+
+val to_trexio : Trexio.trexio_file -> t -> unit
+
+
+(** {2 Printers} *)
 
 val pp_range : ?start:int -> ?finish:int -> Format.formatter -> t -> unit
 val pp : Format.formatter -> t -> unit