Added Hartree-Fock guess with projection

Basis/AOBasis.ml

@@ -7,8 +7,8 @@ type t =
   overlap       : Overlap.t lazy_t;
   ortho         : Orthonormalization.t lazy_t;
   eN_ints       : NucInt.t lazy_t;
-  ee_ints       : ERI.t lazy_t;
   kin_ints      : KinInt.t lazy_t;
+  ee_ints       : ERI.t lazy_t;
   cartesian     : bool;
 }
 
@@ -16,8 +16,8 @@ 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 ee_ints   t = Lazy.force t.ee_ints
 let cartesian t = t.cartesian
 
 

Basis/KinInt.ml

@@ -161,6 +161,8 @@ let of_basis basis =
   Mat.detri result;
   result
 
+let of_basis_pair first_basis second_basis =
+  failwith "Not implemented"
 
 (** Write all kinetic integrals to a file *)
 let to_file ~filename kinetic =

Basis/MatrixOnBasis.mli

@@ -7,6 +7,9 @@ type t
 val of_basis : Basis.t -> t
 (** Build from a {!Basis.t}. *)
 
+val of_basis_pair : Basis.t -> Basis.t -> t
+(** Build from a pair of {!Basis.t}. *)
+
 val to_file : filename:string -> t -> unit
 (** Write the integrals in a file. *)
 

Basis/NucInt.ml

@@ -114,3 +114,6 @@ let to_file ~filename eni_array =
 let of_basis basis =
   invalid_arg "of_basis_nuclei should be called for NucInt"
 
+let of_basis_pair basis =
+  failwith "Not implemented"
+

Basis/Overlap.ml

@@ -130,6 +130,50 @@ let of_basis basis =
   result
 
 
+(** Create mixed overlap matrix *)
+let of_basis_pair first_basis second_basis =
+  let to_powers x = 
+    let open Zkey in
+    match to_powers x with
+    | Three x -> x
+    | _ -> assert false
+  in
+
+  let n      = Bs.size first_basis
+  and m      = Bs.size second_basis 
+  and first  = Bs.contracted_shells first_basis
+  and second = Bs.contracted_shells second_basis
+  in
+
+  let result = Mat.create n m in
+  for j=0 to (Array.length second) - 1 do
+    for i=0 to  (Array.length first) - 1 do
+      (* Compute all the integrals of the class *)
+      let cls =
+        contracted_class first.(i) second.(j) 
+      in
+
+      Array.iteri (fun j_c powers_j ->
+          let j_c = Cs.index second.(j) + j_c + 1 in
+          let xj = to_powers powers_j in
+          Array.iteri (fun i_c powers_i ->
+              let i_c = Cs.index first.(i) + i_c + 1 in
+              let xi = to_powers powers_i in
+              let key = 
+                Zkey.of_powers_six xi xj
+              in
+              let value = 
+                try Zmap.find cls key 
+                with Not_found -> 0.
+              in
+              result.{i_c,j_c} <- value;
+            ) (Am.zkey_array (Singlet (Cs.ang_mom first.(i))))
+        ) (Am.zkey_array (Singlet (Cs.ang_mom second.(j))))
+    done;
+  done;
+  result
+
+
 
 (** Write all overlap integrals to a file *)
 let to_file ~filename overlap =

MOBasis/MOBasis.ml

@@ -8,7 +8,7 @@ module HF = HartreeFock
 module Si = Simulation
 
 type mo_type =
-  | RHF | ROHF | UHF | CASSCF
+  | RHF | ROHF | UHF | CASSCF | Projected
   | Natural of string
   | Localized of string
 
@@ -200,6 +200,45 @@ let of_hartree_fock hf =
   make ~simulation ~mo_type ~mo_occupation ~mo_coef ()
 
 
+let of_mo_basis simulation other =
+
+  let mo_coef = 
+    let basis = Simulation.ao_basis simulation in
+    let basis_other = ao_basis other in
+    let m_S =
+      Overlap.(matrix @@ of_basis_pair
+        (AOBasis.basis basis)
+        (AOBasis.basis basis_other) )
+    in
+    let m_X = AOBasis.ortho basis in
+    (* Project other vectors in the current basis *)
+    let m_C =
+      gemm m_S @@ mo_coef other
+    in
+    (* Append dummy vectors to the input vectors *)
+    let result =
+      let vecs = Mat.to_col_vecs m_X in
+      Array.iteri (fun i v -> if (i < Array.length vecs) then vecs.(i) <- v)
+	(Mat.to_col_vecs m_C) ;
+      Mat.of_col_vecs vecs
+    in
+    (* Gram-Schmidt Orthonormalization *)
+    gemm m_X @@ (Util.qr_ortho @@ gemm ~transa:`T m_X result)
+  in
+
+  let mo_occupation =
+    let occ = mo_occupation other in
+    Vec.init (Mat.dim2 mo_coef) (fun i ->
+      if (i <= Vec.dim occ) then occ.{i}
+      else 0.)
+  in
+  make ~simulation ~mo_type:Projected ~mo_occupation ~mo_coef ()
+  
+
+  
+
+
+
 
 let pp_mo ?(start=1) ?finish ppf t =
     let open Lacaml.Io in

MOBasis/MOBasis.mli

@@ -7,7 +7,7 @@
 open Lacaml.D
 
 type mo_type =
-  | RHF | ROHF | UHF | CASSCF
+  | RHF | ROHF | UHF | CASSCF | Projected
   | Natural of string
   | Localized of string
 
@@ -51,7 +51,7 @@ val size : t -> int
 
 (** {1 Creators} *)
 
-val make :  simulation:Simulation.t ->
+val make : simulation:Simulation.t ->
   mo_type:mo_type ->
   mo_occupation:Vec.t ->
   mo_coef:Mat.t ->
@@ -61,6 +61,8 @@ val make :  simulation:Simulation.t ->
 val of_hartree_fock : HartreeFock.t -> t
 (** Build MOs from a Restricted Hartree-Fock calculation. *)
 
+val of_mo_basis : Simulation.t -> t -> t
+(** Project the MOs of the other basis on the current one. *)
 
 (** {1 Printers} *)
 

Makefile.include

@@ -1,6 +1,6 @@
 .NOPARALLEL:
 
-INCLUDE_DIRS=Parallel,Nuclei,Utils,Basis,SCF,MOBasis,CI
+INCLUDE_DIRS=Parallel,Nuclei,Utils,Basis,SCF,MOBasis,CI,F12
 LIBS=
 PKGS=
 OCAMLBUILD=ocamlbuild -j 0 -cflags $(ocamlcflags) -lflags $(ocamllflags) $(ocamldocflags) -Is $(INCLUDE_DIRS) -ocamlopt $(ocamloptflags) $(mpi)

SCF/Guess.ml

@@ -4,6 +4,7 @@ open Util
 type guess = 
 | Hcore  of Mat.t
 | Huckel of Mat.t
+| Matrix of Mat.t
 
 type t = guess
 
@@ -49,8 +50,7 @@ let make ?(nocc=0) ~guess ao_basis =
   match guess with
   | `Hcore  -> Hcore  (hcore_guess  ao_basis)
   | `Huckel -> Huckel (huckel_guess ao_basis nocc)
-
-
+  | `Matrix m -> Matrix m
 
 
 

SCF/Guess.mli

@@ -1,13 +1,16 @@
+open Lacaml.D
+
 (** Guess for Hartree-Fock calculations. *)
 
 type guess = 
-| Hcore  of Lacaml.D.Mat.t
-| Huckel of Lacaml.D.Mat.t
+| Hcore  of Mat.t  (* Core Hamiltonian Matrix *)
+| Huckel of Mat.t  (* Huckel Hamiltonian Matrix *)
+| Matrix of Mat.t  (* Guess Eigenvectors *)
 
 type t = guess
 
 
-val make : ?nocc:int -> guess:[ `Hcore | `Huckel ] -> AOBasis.t -> t
+val make : ?nocc:int -> guess:[ `Hcore | `Huckel | `Matrix of Mat.t ] -> AOBasis.t -> t
 
 
 (** {2 Tests} *)

SCF/HartreeFock.ml

@@ -211,10 +211,6 @@ let make
     Si.ao_basis simulation
   in
 
-  (* Initial guess *)
-  let guess = 
-    Guess.make ~nocc ~guess ao_basis
-  in
 
   (* Orthogonalization matrix *)
   let m_X = 
@@ -236,17 +232,21 @@ let make
   in
 
   (* Guess coefficients *)
-  let m_C =
-    let m_H = 
-      match guess with
-      | Guess.Hcore  m_H -> m_H 
-      | Guess.Huckel m_H -> m_H 
-    in
-    let m_Hmo   = xt_o_x  m_H  m_X in
-    let m_C', _ = diagonalize_symm  m_Hmo in
-    gemm  m_X  m_C'
+  let guess =
+    Guess.make ~nocc ~guess ao_basis
   in
 
+  let m_C = 
+    let c_of_h m_H = 
+      let m_Hmo   = xt_o_x  m_H  m_X in
+      let m_C', _ = diagonalize_symm  m_Hmo in
+      gemm  m_X  m_C'
+    in
+    match guess with
+      | Guess.Hcore  m_H -> c_of_h m_H
+      | Guess.Huckel m_H -> c_of_h m_H
+      | Guess.Matrix m_C -> m_C 
+  in
 
   (* A single SCF iteration *)
   let scf_iteration_rhf data =

SCF/HartreeFock.mli

@@ -57,9 +57,10 @@ val empty: hartree_fock_data
 
 val make : 
   ?kind:hartree_fock_kind ->
-  ?guess:[ `Hcore | `Huckel ] ->
+  ?guess:[ `Hcore | `Huckel | `Matrix of Mat.t ] ->
   ?max_scf:int ->
-  ?level_shift:float -> ?threshold_SCF:float -> Simulation.t -> t
+  ?level_shift:float -> ?threshold_SCF:float ->
+  Simulation.t -> t
 
 
 (** {1 Printers} *)

run_hartree_fock.ml

@@ -1,3 +1,5 @@
+open Lacaml.D 
+
 let () =
   let open Command_line in
   begin
@@ -19,10 +21,18 @@ let () =
         { short='c' ; long="charge" ; opt=Optional;
           arg=With_arg "<int>";
           doc="Total charge of the molecule. Default is 0"; } ;
+
+        { short='g' ; long="guess" ; opt=Optional;
+          arg=With_arg "<string>";
+          doc="Guess with another basis set."; } ;
       ]
   end;
 
-  (* Handle options *)
+  let ppf = 
+    if Parallel.master then Format.std_formatter
+    else Printing.ppf_dev_null
+  in
+
   let basis_file  = Util.of_some @@ Command_line.get "basis" in
 
   let nuclei_file = Util.of_some @@ Command_line.get "xyz" in
@@ -39,20 +49,30 @@ let () =
     | None -> 1
   in
 
-  let s =
-    Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
+  let s = Simulation.of_filenames
+      ~charge ~multiplicity ~nuclei:nuclei_file basis_file in
+
+  let guess = 
+    match Command_line.get "guess" with
+    | None -> `Huckel
+    | Some filename ->
+      let s_guess = Simulation.of_filenames
+          ~charge ~multiplicity ~nuclei:nuclei_file filename in
+      let hf = HartreeFock.make s_guess in
+      Format.fprintf ppf "@[%a@]@." HartreeFock.pp_hf hf;
+      let guess_mos =
+        MOBasis.of_hartree_fock hf
+        |> MOBasis.of_mo_basis s
+      in
+      `Matrix (MOBasis.mo_coef guess_mos)
   in
 
-  let hf = 
-    HartreeFock.make s 
-  in
+  let hf = HartreeFock.make ~guess s in
 
-  let ppf = 
-    if Parallel.master then Format.std_formatter
-    else Printing.ppf_dev_null
-  in
-  Format.fprintf ppf "@[%a@]@." HartreeFock.pp_hf hf;
+  Format.fprintf ppf "@[%a@]@." HartreeFock.pp_hf hf
+  (*
   let mos = MOBasis.of_hartree_fock hf in
   Format.fprintf ppf "@[%a@]@." (fun ppf x -> MOBasis.pp_mo ppf x) mos
+  *)