Solved problem with lowercases

data/ezfio_defaults/q_package.ezfio_default

@@ -1,12 +1,3 @@
-bielec_integrals
-  read_ao_integrals          False
-  read_mo_integrals          False
-  write_ao_integrals         False
-  write_mo_integrals         False
-  threshold_ao               1.e-15
-  threshold_mo               1.e-15
-  direct                     False
-
 cis_dressed 
   n_state_cis                10
   n_core_cis                 0
@@ -25,13 +16,6 @@ determinants
   s2_eig                     False
   only_single_double_dm      False
 
-full_ci
-  n_det_max_fci              10000
-  n_det_max_fci_property     50000
-  pt2_max                    1.e-4
-  do_pt2_end                 True
-  var_pt2_ratio              0.75
-
 all_singles
   n_det_max_fci              50000
   pt2_max                    1.e-8
@@ -41,20 +25,3 @@ cassd
   n_det_max_cassd            10000
   pt2_max                    1.e-4
   do_pt2_end                 True
-                            
-hartree_fock
-  n_it_scf_max               200
-  thresh_scf                 1.e-10
-  guess                      "Huckel"
-
-cisd_selected
-  n_det_max_cisd         10000
-  pt2_max                    1.e-4
-
-cisd_sc2_selected
-  n_det_max_cisd_sc2         10000
-  pt2_max                    1.e-4
-  do_pt2_end                 True
-
-properties 
-  z_one_point                3.9

ocaml/Qpackage.ml

@@ -94,7 +94,7 @@ let get_ezfio_default_in_file ~directory ~data ~filename =
             match (String.lsplit2 ~on:' ' (String.strip line)) with
               | Some (l,r) -> 
                 if (l = data) then 
-                  String.lowercase (String.strip r)
+                  String.strip r
                 else
                   find_data rest
               | None -> raise Not_found

ocaml/qp_run.ml

@@ -20,6 +20,10 @@ let run exe ezfio_file =
   Printf.printf "===============\nQuantum Package\n===============\n\n";
   Printf.printf "Date : %s\n\n%!" (Time.to_string time_start);
 
+  match (Sys.command ("qp_edit -c "^ezfio_file)) with
+  | 0 -> ()
+  | i -> failwith "Error: Input inconsistent\n";
+  ;
   let exe =
     match (List.find ~f:(fun (x,_) -> x = exe) executables) with
     | None -> assert false

ocaml/qptypes_generator.ml

@@ -150,15 +150,12 @@ end = struct
 
   let to_string = function
   | Huckel -> \"Huckel\"
-  | HCore  -> \"HCore\"
+  | HCore  -> \"Hcore\"
 
   let of_string  s = 
-    let s = 
-      String.lowercase s
-    in
     match s with
-    | \"huckel\" -> Huckel
+    | \"Huckel\" -> Huckel
-    | \"hcore\"  -> HCore
+    | \"Hcore\"  -> HCore
     | _ -> failwith (\"Wrong Guess type : \"^s)
 
 end
@@ -179,13 +176,10 @@ end = struct
   | Write  -> \"Write\"
   | None   -> \"None\"
   let of_string  s = 
-    let s = 
-      String.lowercase s
-    in
     match s with
-    | \"read\"  -> Read
+    | \"Read\"  -> Read
-    | \"write\" -> Write
+    | \"Write\" -> Write
-    | \"none\"  -> None
+    | \"None\"  -> None
     | _ -> failwith (\"Wrong IO type : \"^s)
 
 end

scripts/ezfio_interface/ei_handler.py

@@ -12,8 +12,8 @@ By default all the option are executed.
 Options:
     -h --help
     --path             The path of the `EZFIO.cfg`, by default will look in the ${pwd}
-    --irpf90           Create the `ezfio_interface.ipf90`
+    --irpf90           Create the `ezfio_interface.irpf90`
-                             who containt all the provider needed
+                             which contains all the providers needed
                              (aka all with the `interface: input` parameter)
                              in `${pwd}`
     --ezfio_config     Create the `${module_lower}_ezfio_interface_config` in
@@ -28,7 +28,7 @@ Options:
 Format specification :
     [provider_name]  | the name of the provider in irp.f90
     doc:{str}        | Is the doc
-    Type:{str}       | Is a fancy_type support by the ocaml
+    Type:{str}       | Is a fancy_type supported by the ocaml
     ezfio_name:{str} | Will be the name of the file for the ezfio
                        (optional by default is the name of the provider)
     interface:{str}  | The provider is a imput or a output
@@ -67,13 +67,13 @@ Type = namedtuple('Type', 'fancy ocaml fortran')
 
 def is_bool(str_):
     """
-    Take a string, if is a bool return the convert into
+    Take a string, if is a bool return the conversion into
-        fortran and ocaml one.
+        fortran and ocaml.
     """
     if str_.lower() in ['true', '.true.']:
-        return Type(None, "True", ".True.")
+        return Type(None, "true", ".True.")
-    elif str_.lower() in ['false', '.False.']:
+    elif str_.lower() in ['false', '.false.']:
-        return Type(None, "False", ".False")
+        return Type(None, "false", ".False")
     else:
         raise TypeError
 
@@ -81,7 +81,7 @@ def is_bool(str_):
 def get_type_dict():
     """
     This function makes the correspondance between the type of value read in
-    ezfio.cfg into the f90 and Ocam Type
+    ezfio.cfg into the f90 and Ocaml Type
     return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
     For example fancy_type['Ndet'].fortran = interger
                                   .ocaml   = int
@@ -154,7 +154,7 @@ def get_type_dict():
     # q p _ t y p e s _ g e n e r a t e #
     # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
 
-    # Read the fancy_type, the ocaml. and convert the ocam to the fortran
+    # Read the fancy_type, the ocaml. and convert the ocaml to the fortran
     for i in l_gen + l_un:
         str_fancy_type = i.split()[1].strip()
         str_ocaml_type = i.split()[3]

src/Bielec_integrals/EZFIO.cfg

@@ -7,26 +7,26 @@ ezfio_name: direct
 
 [disk_access_mo_integrals]
 type: Disk_access
-doc: Write, Read, None for  MO integrals from disk (EZFIO folder)
+doc: Read/Write MO integrals from/to disk [ Write | Read | None ] 
 interface: input
 default: None
 
 [disk_access_ao_integrals]
 type: Disk_access
-doc: Write or Read or None for AO integrals from disk (EZFIO folder)
+doc: Read/Write AO integrals from/to disk [ Write | Read | None ] 
 interface: input
 default: None
 
 [ao_integrals_threshold]
 type: Threshold
-doc: If <pq|rs> < ao_integrals_threshold then <pq|rs> is null
+doc: If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
 interface: input
 default: 1.e-15
 ezfio_name: threshold_ao
 
 [mo_integrals_threshold]
 type: Threshold
-doc: If <ij|kl> < ao_integrals_threshold then <pq|rs> is null
+doc: If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
 interface: input
 default: 1.e-15
-ezfio_name: threshold_mo
+ezfio_name: threshold_mo

src/CISD/cisd.irp.f

@@ -13,8 +13,5 @@ program cisd
    print *,  'E_corr  = ',CI_electronic_energy(i) - ref_bitmask_energy
   enddo
 
-! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
+  call save_wavefunction
-! do i = 1, N_states
-!  print*,'eigvalues(i) = ',eigvalues(i)
-! enddo
 end

src/CISD_SC2_selected/EZFIO.cfg

@@ -1,6 +1,6 @@
 [N_det_max_cisd_sc2]
 type: Det_number_max
-doc: Get n_det_max_cisd_sc2 from EZFIO file
+doc: Max number of determinants
 interface: input
 default: 10000
 
@@ -12,8 +12,8 @@ default: true
 
 [PT2_max]
 type: PT2_energy
-doc: The selection process stops when the largest PT2 (for all the state) is lower
+doc: The selection process stops when the largest PT2 (for all the states) is lower
-     than pt2_max in absolute value
+     than abs(pt2_max)
 interface: input
 default: 0.0001
 

src/Dets/det_svd.irp.f

@@ -3,7 +3,7 @@ program det_svd
   BEGIN_DOC
 ! Computes the SVD of the Alpha x Beta determinant coefficient matrix
   END_DOC
-  integer                        :: i,j
+  integer                        :: i,j,k
 
   read_wf = .True.
   TOUCH read_wf
@@ -40,17 +40,22 @@ program det_svd
   print *,  'N_det_alpha = ', N_det_alpha_unique
   print *,  'N_det_beta  = ', N_det_beta_unique
   print *,  ''
-
-!  do i=1,N_det_alpha_unique
-!    do j=1,N_det_beta_unique
-!      print *,  i,j,psi_svd_matrix(i,j,:)
-!    enddo
-!  enddo
-
   print *,  ''
+  call diagonalize_ci
   print *,  'Energy = ', ci_energy
+
+  do i=1,N_det_alpha_unique
+    do j=1,N_det_beta_unique
+      do k=1,N_states
+        if (dabs(psi_svd_matrix(i,j,k)) < 1.d-15) then
+          psi_svd_matrix(i,j,k) = 0.d0
+        endif
+      enddo
+    enddo
+  enddo
+
   print *,  ''
   print *,  psi_svd_coefs(1:20,1)
-!  call save_wavefunction
+  call save_wavefunction
 
 end

src/Full_CI/EZFIO.cfg

@@ -32,11 +32,11 @@ default: 0.75
 
 [energy]
 type: double precision
-doc: "Calculated Full CI energy"
+doc: Calculated Selected FCI energy
 interface: output
 
 [energy_pt2]
 type: double precision
-doc: "Calculated Full CI energy"
+doc: Calculated FCI energy + PT2
 interface: output