Added MD5 key in AOs for check in MOs

data/basis/3-21++g

@@ -279,7 +279,7 @@ S   1
 P   1
   1       0.0331000       1.0000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S   3
   1    1054.9000000       0.0655410
   2     159.1950000       0.3840360

data/basis/6-31g

@@ -314,7 +314,7 @@ S   1
 P   1
   1       0.0778369      1.00000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S   6
   1   19413.3000000       0.0018516
   2    2909.4200000       0.0142062

data/basis/6-31g_star

@@ -330,7 +330,7 @@ P   1
 D   1
   1       0.4500000       1.0000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S   6
   1   19413.3000000       0.0018516
   2    2909.4200000       0.0142062

data/basis/ano-rcc

@@ -3340,7 +3340,7 @@ G   2
   1    0.5188000000     -1.01551992
   2    0.2041000000      1.11150702
 
-PHOSPHOROUS
+PHOSPHORUS
 S  17
   1  296647.5500000000     -0.00027797
   2  42380.0300000000     -0.00091959

data/basis/ano-roos-dz

@@ -1519,7 +1519,7 @@ D   5
   4       0.1224809      0.11387560
   5       0.0489924     -0.98489900
 
-PHOSPHOROUS
+PHOSPHORUS
 S  17
   1  296647.5500000      0.00006562
   2   42380.0300000      0.00046254

data/basis/ano-roos-tz

@@ -2056,7 +2056,7 @@ F   4
   3       0.1680153     -0.47263890
   4       0.0672061       1.1086961
 
-PHOSPHOROUS
+PHOSPHORUS
 S  17
   1  296647.5500000      0.00006562
   2   42380.0300000      0.00046254

data/basis/aug-cc-pvdz

@@ -578,7 +578,7 @@ D   1
 D   1
   1       0.0823000       1.0000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S  11
   1   94840.0000000    0.255509D-03
   2   14220.0000000    0.198193D-02

data/basis/aug-cc-pvqz

@@ -940,7 +940,7 @@ G   1
 G   1
   1       0.2120000       1.0000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S  13
   1  615200.0000000    0.247450D-04
   2   92120.0000000    0.192465D-03

data/basis/aug-cc-pvtz

@@ -750,7 +750,7 @@ F   1
 F   1
   1       0.1250000       1.0000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S  13
   1  312400.0000000    0.576960D-04
   2   46800.0000000    0.448296D-03

data/basis/cc-pcvdz

@@ -534,7 +534,7 @@ D   1
 D   1
   1       5.8060000       1.0000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S  11
   1   94840.0000000    0.255509D-03
   2   14220.0000000    0.198193D-02

data/basis/cc-pcvqz

@@ -995,7 +995,7 @@ G   1
 G   1
   1       8.5770000       1.0000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S  13
   1  615200.0000000    0.247450D-04
   2   92120.0000000    0.192465D-03

data/basis/cc-pcvtz

@@ -745,7 +745,7 @@ F   1
 F   1
   1       7.0010000       1.0000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S  13
   1  312400.0000000    0.576960D-04
   2   46800.0000000    0.448296D-03

data/basis/cc-pvtz

@@ -642,7 +642,7 @@ D   1
 F   1
   1       0.3360000       1.0000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S  13
   1  312400.0000000    0.576960D-04
   2   46800.0000000    0.448296D-03

data/basis/vdz

@@ -242,7 +242,7 @@ P   1
 P   1
   1   0.10008513762       1.0000000
 
-PHOSPHOROUS
+PHOSPHORUS
 S   5
   1    8002.4795106  0.57503489302E-02
   2    1203.6813590  0.43007628959E-01

data/ezfio_defaults

@@ -22,7 +22,7 @@ determinants
   threshold_generators       0.99
   threshold_selectors        0.999
   read_wf                    False
-  s2_eig                     True
+  s2_eig                     False
 
 full_ci
   n_det_max_fci              10000

ocaml/Input_ao_basis.ml

@@ -92,22 +92,6 @@ end = struct
     |> Array.map ~f:AO_expo.of_float
   ;;
 
-  let read () =
-    if (Ezfio.has_ao_basis_ao_basis ()) then
-      Some
-      { ao_basis        = read_ao_basis ();
-        ao_num          = read_ao_num () ;
-        ao_prim_num     = read_ao_prim_num ();
-        ao_prim_num_max = read_ao_prim_num_max ();
-        ao_nucl         = read_ao_nucl ();
-        ao_power        = read_ao_power ();
-        ao_coef         = read_ao_coef () ;
-        ao_expo         = read_ao_expo () ;
-      }
-    else
-      None
-  ;;
-    
   let to_long_basis b =
     let ao_num = AO_number.to_int b.ao_num in
     let gto_array = Array.init (AO_number.to_int b.ao_num)
@@ -137,12 +121,41 @@ end = struct
       (Array.to_list gto_array)
       (Array.to_list b.ao_nucl)
   ;;
-
   let to_basis b =
     to_long_basis b
     |> Long_basis.to_basis
   ;;
       
+  let to_md5 b =
+    let short_basis = to_basis b in
+    Basis.to_md5 short_basis
+  ;;
+    
+
+  let read () =
+    if (Ezfio.has_ao_basis_ao_basis ()) then
+      begin
+        let result = 
+          { ao_basis        = read_ao_basis ();
+            ao_num          = read_ao_num () ;
+            ao_prim_num     = read_ao_prim_num ();
+            ao_prim_num_max = read_ao_prim_num_max ();
+            ao_nucl         = read_ao_nucl ();
+            ao_power        = read_ao_power ();
+            ao_coef         = read_ao_coef () ;
+            ao_expo         = read_ao_expo () ;
+          }
+        in
+        to_md5 result
+        |> MD5.to_string
+        |> Ezfio.set_ao_basis_ao_md5 ;
+        Some result
+      end
+    else
+      None
+  ;;
+    
+
   let to_rst b =
     let print_sym = 
       let l = List.init (Array.length b.ao_power) ~f:(
@@ -198,11 +211,6 @@ Basis set ::
     extract_basis s
   ;;
 
-  let to_md5 b =
-    let short_basis = to_basis b in
-    Basis.to_md5 short_basis
-  ;;
-    
   let to_string b =
     Printf.sprintf "
 ao_basis        = %s

ocaml/Input_mo_basis.ml

@@ -8,6 +8,7 @@ module Mo_basis : sig
       mo_label        : MO_label.t;
       mo_occ          : MO_occ.t array;
       mo_coef         : (MO_coef.t array) array;
+      ao_md5          : MD5.t;
     } with sexp
   ;;
   val read : unit -> t option
@@ -19,6 +20,7 @@ end = struct
       mo_label        : MO_label.t;
       mo_occ          : MO_occ.t array;
       mo_coef         : (MO_coef.t array) array;
+      ao_md5          : MD5.t;
     } with sexp
   ;;
 
@@ -32,6 +34,26 @@ end = struct
     |> MO_label.of_string
   ;;
 
+  let read_ao_md5 () = 
+    let ao_md5 = 
+      match (Input_ao_basis.Ao_basis.read ()) with
+      | None -> failwith "Unable to read AO basis"
+      | Some result -> Input_ao_basis.Ao_basis.to_md5 result
+    in
+    let result = 
+      if not (Ezfio.has_mo_basis_ao_md5 ()) then
+        begin
+          MD5.to_string ao_md5
+          |> Ezfio.set_mo_basis_ao_md5 
+        end;
+      Ezfio.get_mo_basis_ao_md5 ()
+      |> MD5.of_string
+    in
+    if (ao_md5 <> result) then
+      failwith "The current MOs don't correspond to the current AOs.";
+    result
+  ;;
+
   let read_mo_tot_num () =
     Ezfio.get_mo_basis_mo_tot_num ()
     |> MO_number.of_int
@@ -74,6 +96,7 @@ end = struct
         mo_label        = read_mo_label () ;
         mo_occ          = read_mo_occ ();
         mo_coef         = read_mo_coef ();
+        ao_md5          = read_ao_md5 ();
       }
     else
       None

ocaml/MO_label.ml

@@ -20,13 +20,13 @@ let to_string = function
 ;;
 
 let of_string  s = 
-  match String.lowercase s with 
+  match String.lowercase (String.strip s) with 
   | "guess"     -> Guess
   | "canonical" -> Canonical
   | "natural"   -> Natural
   | "localized" -> Localized
   | "orthonormalized" -> Orthonormalized
   | "none"      -> None
-  | _ -> failwith "MO_label should be one of:
+  | _ -> (print_endline s ; failwith "MO_label should be one of:
-    Guess | Orthonormalized | Canonical | Natural | Localized | None."
+Guess | Orthonormalized | Canonical | Natural | Localized | None.")
 ;;

ocaml/qp_edit.ml

@@ -159,6 +159,7 @@ let run ezfio_filename =
       Hartree_fock ;
       Cisd_sc2 ;
       Full_ci ;
+      Mo_basis;
       Determinants ;
   ]
   in

src/AOs/aos.ezfio_config

@@ -7,5 +7,6 @@ ao_basis
   ao_prim_num_max    integer       = maxval(ao_basis_ao_prim_num)
   ao_coef            double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
   ao_expo            double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
+  ao_md5             character*(32)
 
 

src/AOs/aos.irp.f

@@ -159,3 +159,12 @@ BEGIN_PROVIDER [ integer, ao_nucl, (ao_num)]
  call ezfio_get_ao_basis_ao_nucl(ao_nucl)
 END_PROVIDER
 
+BEGIN_PROVIDER [ character*(32), ao_md5 ]
+ BEGIN_DOC
+! MD5 key characteristic of the AO basis
+ END_DOC
+ implicit none
+ PROVIDE ezfio_filename
+ call ezfio_get_ao_basis_ao_md5(ao_md5)
+END_PROVIDER
+

src/MOs/mos.ezfio_config

@@ -3,4 +3,5 @@ mo_basis
   mo_coef            double precision  (ao_basis_ao_num,mo_basis_mo_tot_num)
   mo_label           character*(64)
   mo_occ             double precision  (mo_basis_mo_tot_num)
+  ao_md5             character*(32)
 

src/MOs/utils.irp.f

@@ -7,6 +7,7 @@ subroutine save_mos
   
   call ezfio_set_mo_basis_mo_tot_num(mo_tot_num)
   call ezfio_set_mo_basis_mo_label(mo_label)
+  call ezfio_set_mo_basis_ao_md5(ao_md5)
   allocate ( buffer(ao_num,mo_tot_num) )
   buffer = 0.d0
   do j = 1, mo_tot_num