Open-shell FCI OK

Basis/AtomicShell.ml

@@ -4,12 +4,12 @@ open Constants
 type t = {
   expo      : float array array;
   coef      : float array array;
-  center    : Coordinate.t;
-  ang_mom   : AngularMomentum.t;
   norm_coef : float array array;
   norm_coef_scale : float array;
-  index     : int;
   contr     : ContractedShell.t array;
+  index     : int;
+  center    : Coordinate.t;
+  ang_mom   : AngularMomentum.t;
 }
 
 module Am = AngularMomentum

Basis/AtomicShellPair.ml

@@ -5,9 +5,9 @@ exception Null_contribution
 
 type t =
 {
+  contracted_shell_pairs : ContractedShellPair.t list;
   atomic_shell_a         : AtomicShell.t;
   atomic_shell_b         : AtomicShell.t;
-  contracted_shell_pairs : ContractedShellPair.t list;
 }
 
 

Basis/AtomicShellPairCouple.ml

@@ -2,14 +2,14 @@ open Util
 
 type t = 
 {
+  contracted_shell_pair_couples : ContractedShellPairCouple.t list ;
   atomic_shell_pair_p: AtomicShellPair.t ;
   atomic_shell_pair_q: AtomicShellPair.t ;
   atomic_shell_a     : AtomicShell.t ;
   atomic_shell_b     : AtomicShell.t ;
   atomic_shell_c     : AtomicShell.t ;
   atomic_shell_d     : AtomicShell.t ;
-  ang_mom     : AngularMomentum.t ;
+  ang_mom            : AngularMomentum.t ;
-  contracted_shell_pair_couples : ContractedShellPairCouple.t list ;
 }
 
 module Am   = AngularMomentum

Basis/ContractedShell.ml

@@ -4,12 +4,12 @@ open Constants
 type t = {
   expo      : float array;
   coef      : float array;
-  center    : Coordinate.t;
-  ang_mom   : AngularMomentum.t;
   norm_coef : float array;
   norm_coef_scale : float array;
-  index     : int;
   prim      : PrimitiveShell.t array;
+  center    : Coordinate.t;
+  ang_mom   : AngularMomentum.t;
+  index     : int;
 }
 
 module Am = AngularMomentum

Basis/ContractedShellPair.ml

@@ -5,9 +5,9 @@ exception Null_contribution
 
 type t =
 {
+  coefs_and_shell_pairs     : (float * PrimitiveShellPair.t) list;
   shell_a         : ContractedShell.t;
   shell_b         : ContractedShell.t;
-  coefs_and_shell_pairs     : (float * PrimitiveShellPair.t) list;
 }
 
 

Basis/ContractedShellPairCouple.ml

@@ -2,6 +2,7 @@ open Util
 
 type t = 
 {
+  coefs_and_shell_pair_couples : (float * PrimitiveShellPairCouple.t) list ;
   shell_pair_p: ContractedShellPair.t ;
   shell_pair_q: ContractedShellPair.t ;
   shell_a     : ContractedShell.t ;
@@ -9,7 +10,6 @@ type t =
   shell_c     : ContractedShell.t ;
   shell_d     : ContractedShell.t ;
   ang_mom     : AngularMomentum.t ;
-  coefs_and_shell_pair_couples : (float * PrimitiveShellPairCouple.t) list ;
 }
 
 module Am   = AngularMomentum

Basis/PrimitiveShell.ml

@@ -3,9 +3,9 @@ open Constants
 open Coordinate
 
 type t = {
+  norm_scales   : float array lazy_t;
   exponent      : float;
   normalization : float;
-  norm_scales   : float array lazy_t;
   center    : Coordinate.t;
   ang_mom   : AngularMomentum.t;
 }

Basis/PrimitiveShellPair.ml

@@ -3,15 +3,15 @@ open Constants
 
 
 type t = {
+  norm_scales     : float array lazy_t;
   exponent        : float;              (* {% $\alpha + \beta$ %} *)
   exponent_inv    : float;              (* {% $1/(\alpha + \beta)$ %} *)
+  a_minus_b_sq    : float;              (* {% $|A-B|^2$ %} *)
+  normalization   : float;              (* [norm_coef_a * norm_coef_b * g], with
+                     {% $g = (\pi/(\alpha+\beta))^(3/2) \exp (-|A-B|^2 \alpha\beta/(\alpha+\beta))$ %} *)
   center          : Coordinate.t;       (* {% $P = (\alpha A + \beta B)/(\alpha+\beta)$ %} *)
   center_minus_a  : Coordinate.t;       (* {% $P - A$ %} *)
   a_minus_b       : Coordinate.t;       (* {% $A - B$ %} *)
-  a_minus_b_sq    : float;              (* {% $|A-B|^2$ %} *)
-  norm_scales     : float array lazy_t;
-  normalization   : float;              (* [norm_coef_a * norm_coef_b * g], with
-                     {% $g = (\pi/(\alpha+\beta))^(3/2) \exp (-|A-B|^2 \alpha\beta/(\alpha+\beta))$ %} *)
   ang_mom         : AngularMomentum.t; 
   shell_a         : PrimitiveShell.t;
   shell_b         : PrimitiveShell.t;

Basis/PrimitiveShellPairCouple.ml

@@ -2,6 +2,7 @@ exception NullContribution
 
 type t = 
 {
+  zkey_array  : Zkey.t array lazy_t;
   shell_pair_p: PrimitiveShellPair.t ;
   shell_pair_q: PrimitiveShellPair.t ;
   shell_a     : PrimitiveShell.t ;
@@ -9,7 +10,6 @@ type t =
   shell_c     : PrimitiveShell.t ;
   shell_d     : PrimitiveShell.t ;
   ang_mom     : AngularMomentum.t ;
-  zkey_array  : Zkey.t array lazy_t;
 }
 
 module Am  = AngularMomentum

MOBasis/MOBasis.ml

@@ -157,52 +157,25 @@ let make ~simulation ~mo_type ~mo_occupation ~mo_coef ()  =
 
 
 let of_rhf hf =
-  let mo_num        = Vec.dim hf.HF.eigenvalues in
   let mo_coef       = hf.HF.eigenvectors in
   let simulation    = hf.HF.simulation in
   let mo_type       = RHF in
-  let nocc          = hf.HF.nocc in
+  let mo_occupation = hf.HF.occupation in
-  let mo_occupation =
+  make ~simulation ~mo_type ~mo_occupation ~mo_coef ()
-    Array.init mo_num (fun i ->
-        if i < nocc then 2. else 0.)
-    |> Vec.of_array
-  in
-  let result = 
-    make ~simulation ~mo_type ~mo_occupation ~mo_coef ()
-  in
 
-(*
+
-  let () =
+let of_rohf hf =
-    let e = ref 0. in
+  let mo_coef       = hf.HF.eigenvectors in
-    let t = KinInt.matrix (Lazy.force result.kin_ints) in
+  let simulation    = hf.HF.simulation in
-    let v = NucInt.matrix (Lazy.force result.eN_ints) in
+  let mo_type       = ROHF in
-    let g = Lazy.force result.ee_ints in
+  let mo_occupation = hf.HF.occupation in
-    for i = 1 to 5 do
+  make ~simulation ~mo_type ~mo_occupation ~mo_coef ()
-      e := !e +. 2. *. (t.{i,i} +. v.{i,i})
-    done;
-    Printf.printf "Energy one-e = %20.15f\n" !e;
-    let e2 = ref 0. in
-    for i = 1 to 5 do
-      for j = i+1 to 5 do
-        e2 := !e2 +. 2. *. (ERI.get_phys g i j i j -.
-                            ERI.get_phys g i j j i)
-      done;
-    done;
-    for i = 1 to 5 do
-      for j = 1 to 5 do
-        e2 := !e2 +. ERI.get_phys g i j i j 
-      done;
-    done;
-    Printf.printf "Energy two-e = %20.15f\n" !e2;
-    Printf.printf "Energy       = %20.15f\n" (Si.nuclear_repulsion simulation +. !e +. !e2)
-  in
-  *)
-  result
 
 
 let of_hartree_fock = function
-  | HF.RHF hf -> of_rhf hf
+  | HF.RHF  hf -> of_rhf hf
-  | _ -> assert false
+  | HF.ROHF hf -> of_rohf hf
+  | HF.UHF  _ -> assert false
 
 
 

SCF/HartreeFock_type.ml

@@ -5,16 +5,17 @@ type s =
   {
     simulation        : Simulation.t;
     guess             : Guess.t;
-    eigenvectors      : Lacaml.D.Mat.t ;
+    eigenvectors      : Mat.t ;
-    eigenvalues       : Lacaml.D.Vec.t ;
+    eigenvalues       : Vec.t ;
-    nocc              : int;
+    occupation        : Vec.t ;
+    iterations        : (float * float * float) array;
     energy            : float ;
     nuclear_repulsion : float ;
     kin_energy        : float ;
     eN_energy         : float ;
     coulomb_energy    : float ;
     exchange_energy   : float ;
-    iterations        : (float * float * float) array;
+    nocc              : int;
   }
 
 

SCF/HartreeFock_type.mli

@@ -1,19 +1,22 @@
+open Lacaml.D
+
 (** Data structure representing the output of a Hartree-Fock caculation *)
 
 type s = 
   {
     simulation        : Simulation.t;    (** Simulation which was used for HF calculation *)
     guess             : Guess.t;         (** Initial guess *)
-    eigenvectors      : Lacaml.D.Mat.t ; (** Final eigenvectors *)
+    eigenvectors      : Mat.t ;          (** Final eigenvectors *)
-    eigenvalues       : Lacaml.D.Vec.t ; (** Final eigenvalues  *)
+    eigenvalues       : Vec.t ;          (** Final eigenvalues  *)
-    nocc              : int   ;          (** Number of occupied MOs *)
+    occupation        : Vec.t ;          (** Diagonal of the density matrix *)
+    iterations        : (float * float * float) array;
     energy            : float ;          (** Final energy *)
     nuclear_repulsion : float ;          (** Nucleus-Nucleus potential energy *)
     kin_energy        : float ;          (** Kinetic energy *)
     eN_energy         : float ;          (** Electron-nucleus potential energy *)
     coulomb_energy    : float ;          (** Electron-Electron potential energy *)
     exchange_energy   : float ;          (** Exchange energy *)
-    iterations        : (float * float * float) array;
+    nocc              : int   ;          (** Number of occupied MOs *)
                                          (** Energy, convergence and HOMO-LUMO gap of all iterations *)
   }
 

SCF/RHF.ml

@@ -174,7 +174,8 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
             eN_energy = Mat.gemm_trace m_P m_V;
             coulomb_energy  = 0.5 *. Mat.gemm_trace m_P m_J;
             exchange_energy = 0.5 *. Mat.gemm_trace m_P m_K;
-          })
+            occupation = Mat.copy_diag m_P;
+            })
   in
 
 

SCF/ROHF.ml

@@ -265,6 +265,7 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
                                               0.5 *. (Mat.gemm_trace m_P_b m_J_b);
                             exchange_energy = 0.5 *. (Mat.gemm_trace m_P_a m_K_a) +.
                                               0.5 *. (Mat.gemm_trace m_P_b m_K_b);
+                            occupation = Mat.copy_diag m_P;
                           })
   in