Added basis module for easy export

ocaml/qp_create_ezfio.ml

@@ -562,6 +562,57 @@ let run ?o b au c d m p cart xyz_file =
       and ao_expo = create_expo_coef `Expos
       in
       let () =
+        let shell_num = List.length basis in
+        let lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list list =
+             list_map ( fun (g,_) -> g.Gto.lc ) basis
+        in
+        let ang_mom =
+          list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list)  -> 
+            let x, _ = List.hd l in
+            Angmom.to_l x.GaussianPrimitive.sym |> Qptypes.Positive_int.to_int
+             ) lc
+        in
+        let expo =
+          list_map (fun l -> list_map (fun (x,_) -> Qptypes.AO_expo.to_float x.GaussianPrimitive.expo) l ) lc
+          |> List.concat
+        in
+        let coef =
+          list_map (fun l -> 
+            list_map (fun (_,x) -> Qptypes.AO_coef.to_float x) l
+             ) lc
+          |> List.concat
+        in
+        let shell_prim_num =
+          list_map List.length  lc
+        in
+        let shell_prim_idx =
+          let rec aux count accu = function
+          | [] -> List.rev accu
+          | l::rest ->
+            let newcount = count+(List.length l) in
+            aux newcount (count::accu) rest
+          in
+          aux 1 [] lc
+        in
+        let prim_num = List.length coef in
+        Ezfio.set_basis_typ "Gaussian";
+        Ezfio.set_basis_shell_num shell_num;
+        Ezfio.set_basis_prim_num prim_num ;
+        Ezfio.set_basis_shell_prim_num  (Ezfio.ezfio_array_of_list
+          ~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num);
+        Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list
+          ~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
+        Ezfio.set_basis_shell_prim_index (Ezfio.ezfio_array_of_list
+          ~rank:1 ~dim:[| shell_num |] ~data:shell_prim_idx) ;
+        Ezfio.set_basis_shell_nucl (Ezfio.ezfio_array_of_list
+          ~rank:1 ~dim:[| shell_num |]
+          ~data:(list_map (fun (_,n) -> Nucl_number.to_int n) basis) ) ;
+        Ezfio.set_basis_shell_prim_coef (Ezfio.ezfio_array_of_list
+          ~rank:1 ~dim:[| prim_num |] ~data:coef) ;
+        Ezfio.set_basis_shell_prim_expo (Ezfio.ezfio_array_of_list
+          ~rank:1 ~dim:[| prim_num |] ~data:expo) ;
+
+
         Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
           ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
         Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list

src/ao_basis/NEED

@@ -1 +1,2 @@
 nuclei
+basis

src/ao_basis/aos.irp.f

@@ -56,39 +56,6 @@ END_PROVIDER
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num) ]
-  implicit none
-  BEGIN_DOC
-  ! |AO| normalization for interfacing with libint
-  END_DOC
-  double precision               :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
-  integer                        :: l, powA(3), nz
-  integer                        :: i,j,k
-  nz=100
-  C_A(1) = 0.d0
-  C_A(2) = 0.d0
-  C_A(3) = 0.d0
-
-  do i=1,ao_num
-    powA(1) = ao_l(i)
-    powA(2) = 0
-    powA(3) = 0
-
-    ! Normalization of the contracted basis functions
-    norm = 0.d0
-    do j=1,ao_prim_num(i)
-     do k=1,ao_prim_num(i)
-      call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
-      norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
-     enddo
-    enddo
-    ao_coef_normalization_libint_factor(i) = ao_coef_normalization_factor(i) * sqrt(norm)
-
-  enddo
-
-END_PROVIDER
-
-
  BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num,ao_prim_num_max) ]
 &BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num,ao_prim_num_max) ]
   implicit none

src/basis/EZFIO.cfg

@@ -1,7 +1,12 @@
 [basis]
 type: character*(256)
 doc: Name of the |AO| basis set
-interface: ezfio
+interface: ezfio, provider
+
+[typ]
+type: character*(32)
+doc: Type of basis set. Only 'Gaussian' is supported
+interface: ezfio, provider
 
 [shell_num]
 type: integer
@@ -14,9 +19,20 @@ doc: Number of primitives per |AO|
 size: (basis.shell_num)
 interface: ezfio, provider
 
+[prim_num]
+type: integer
+doc: Total number of primitives
+interface: ezfio, provider
+
+[shell_ang_mom]
+type: integer
+doc: Angular momentum of each shell
+size: (basis.shell_num)
+interface: ezfio, provider
+
 [shell_prim_num]
 type: integer
-doc: Max number of primitives in a shell
+doc: Number of primitives in a shell
 size: (basis.shell_num)
 interface: ezfio, provider
 
@@ -32,16 +48,16 @@ doc: Index of the nucleus on which the shell is centered
 size: (basis.shell_num)
 interface: ezfio, provider
 
-[shell_coef]
+[shell_prim_coef]
 type: double precision
 doc: Primitive coefficients
-size: (basis.shell_prim_num)
+size: (basis.prim_num)
 interface: ezfio, provider
 
-[shell_expo]
+[shell_prim_expo]
 type: double precision
 doc: Exponents in the shell
-size: (basis.shell_prim_num)
+size: (basis.prim_num)
 interface: ezfio, provider