Merlin

.merlin

@@ -1,5 +1,7 @@
-EXCLUDE_QUERY_DIR
+B _build/
 B _build/**
 S .
 S ./**
 FLG -w @a-4-29-40-41-42-44-45-48-58-59-60-40 -strict-sequence -strict-formats -short-paths -keep-locs
+PKG str unix bigarray lacaml alcotest zarith getopt
+

Basis/.merlin

@@ -0,0 +1 @@
+REC

Basis/AOBasis.ml

@@ -28,58 +28,66 @@ let f12_ints     t = Lazy.force t.f12_ints
 let f12_over_r12_ints t = Lazy.force t.f12_over_r12_ints
 let cartesian    t = t.cartesian
 
-module Am = AngularMomentum
 module Cs = ContractedShell
 
 let values t point =
-   let result = Vec.create (Basis.size t.basis) in
+  let result = Vec.create (Basis.size t.basis) in
-   Array.iter (fun shell ->
+  Array.iter (fun shell ->
-       Cs.values shell point
+      Cs.values shell point
-       |> Array.iteri
+      |> Array.iteri
            (fun i_c value ->
-               let i = Cs.index shell + i_c + 1 in
+             let i = Cs.index shell + i_c + 1 in
-               result.{i} <- value)
+             result.{i} <- value)
-       ) (Basis.contracted_shells t.basis);
+    ) (Basis.contracted_shells t.basis);
-    result
+  result
-
 
+  
 let make ~cartesian ~basis ?f12 nuclei =
+  
+  let overlap =
+    lazy (
+        Overlap.of_basis basis
+      ) in
+  
+  let ortho =
+    lazy (
+        Orthonormalization.make ~cartesian ~basis (Lazy.force overlap)
+      ) in
 
-  let overlap = lazy (
+  let eN_ints  =
-    Overlap.of_basis basis
+    lazy (
-  ) in
+        NucInt.of_basis_nuclei ~basis nuclei
+      ) in
 
-  let ortho = lazy (
+  let kin_ints =
-    Orthonormalization.make ~cartesian ~basis (Lazy.force overlap)
+    lazy (
-  ) in
+        KinInt.of_basis basis
+      ) in
 
-  let eN_ints  = lazy (
+  let ee_ints  =
-    NucInt.of_basis_nuclei ~basis nuclei
+    lazy (
-  ) in
+        ERI.of_basis basis
+      ) in
 
-  let kin_ints = lazy (
+  let ee_lr_ints  =
-    KinInt.of_basis basis
+    lazy (
-  ) in
+        ERI_lr.of_basis basis
+      ) in
 
-  let ee_ints  = lazy (
+  let f12_ints =
-    ERI.of_basis basis
+    lazy (
-  ) in
+        F12.of_basis basis
+      ) in
 
-  let ee_lr_ints  = lazy (
+  let f12_over_r12_ints =
-    ERI_lr.of_basis basis
+    lazy (
-  ) in
+        ScreenedERI.of_basis basis
+      ) in
 
-  let f12_ints = lazy (
+  let multipole =
-    F12.of_basis basis
+    lazy (
-  ) in
+        Multipole.of_basis basis
-
+      ) in
-  let f12_over_r12_ints = lazy (
-    ScreenedERI.of_basis basis
-  ) in
-
-  let multipole = lazy (
-    Multipole.of_basis basis
-  ) in
 
   { basis ; overlap ; multipole ; ortho ; eN_ints ; kin_ints ; ee_ints ;
     ee_lr_ints ; f12_ints ; f12_over_r12_ints ; cartesian ;
@@ -100,7 +108,7 @@ let test_case name t =
         )
   in
 
-  let check_eri title a r =
+  let check_eri a r =
     let f { ERI.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } =
       (i_r1, (j_r2, (k_r1, (l_r2, value))))
     in
@@ -109,7 +117,7 @@ let test_case name t =
     Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-10))))))) "ERI" a r
   in
 
-  let check_eri_lr title a r =
+  let check_eri_lr a r =
     let f { ERI_lr.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } =
       (i_r1, (j_r2, (k_r1, (l_r2, value))))
     in
@@ -155,7 +163,7 @@ let test_case name t =
     let ee_ints =
       Lazy.force t.ee_ints
     in
-    check_eri "ee_ints" ee_ints reference
+    check_eri ee_ints reference
     ;
   in
 
@@ -167,7 +175,7 @@ let test_case name t =
     let ee_lr_ints =
       Lazy.force t.ee_lr_ints
     in
-    check_eri_lr "ee_lr_ints" ee_lr_ints reference
+    check_eri_lr ee_lr_ints reference
   in
 
   [
@@ -177,7 +185,3 @@ let test_case name t =
     "ee_ints",     `Quick,  test_ee_ints;
     "ee_lr_ints",  `Quick,  test_ee_lr_ints;
   ]
-
-
-
-

Basis/ERI_lr.ml

@@ -18,7 +18,7 @@ module T = struct
     let mu_erf = 
       match z.mu_erf with
       | Some x -> x
-      | None   -> 0.5  (*TODO invalid_arg "mu_erf is None"*)
+      | None   -> 0.5  (* TODO invalid_arg "mu_erf is None" *)
     in
     let m = mu_erf *. mu_erf in
     let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in

CI/.merlin

@@ -0,0 +1 @@
+REC

MOBasis/.merlin

@@ -0,0 +1 @@
+REC

Nuclei/.merlin

@@ -0,0 +1 @@
+REC

Perturbation/.merlin

@@ -0,0 +1 @@
+REC

Utils/FourIdxStorage.mli

@@ -26,6 +26,7 @@ val create : size:int -> ?temp_dir:string -> [< `Dense | `Sparse ] -> t
 *)
 
 (** {2 Accessors} *)
+
 val get_chem : t -> int -> int -> int -> int -> float
 (** Get an integral using the Chemist's convention {% $(ij|kl)$ %}. *)