Moved n_states_diag

ocaml/Input_determinants_by_hand.ml

@@ -93,23 +93,6 @@ end = struct
   ;;
 
 
-  let read_n_states_diag () =
-    if not (Ezfio.has_determinants_n_states_diag ()) then
-      read_n_states ()
-      |> States_number.to_int
-      |> Ezfio.set_determinants_n_states_diag 
-    ;
-    Ezfio.get_determinants_n_states_diag ()
-    |> States_number.of_int
-  ;;
-
-  let write_n_states_diag ~n_states n =
-    let n_states = States_number.to_int n_states
-    and n = States_number.to_int n
-    in
-    Ezfio.set_determinants_n_states_diag (max n_states n)
-  ;;
-
   let read_expected_s2 () =
     if not (Ezfio.has_determinants_expected_s2 ()) then
       begin

ocaml/qptypes_generator.ml

@@ -47,12 +47,8 @@ let input_data = "
 
 * States_number : int 
   assert (x > 0) ; 
-  if (x > 100) then
+  if (x > 1000) then
-    warning \"More than 100 states\";
+    warning \"More than 1000 states\";
-  if (Ezfio.has_determinants_n_states_diag ()) then
-    assert (x <= (Ezfio.get_determinants_n_states_diag ()))
-  else if (Ezfio.has_determinants_n_states ()) then
-    assert (x <= (Ezfio.get_determinants_n_states ()));
 
 * Bit_kind_size : int  
   begin match x with

scripts/compilation/qp_create_ninja.py

@@ -796,10 +796,10 @@ def create_build_ninja_global():
 
 
     l_string += ["build dummy_target: update_build_ninja_root",
-                 "build ocaml_target: make_ocaml | dummy_target",
+                 "build ocaml_target: make_ocaml all",
                  "",
-                 "build all: make_all dummy_target ocaml_target",
+                 "build all: make_all dummy_target",
-                 "default all",
+                 "default ocaml_target",
                  "",
                  "build clean: make_clean dummy_target",
                  "", ]

src/Davidson/EZFIO.cfg

@@ -0,0 +1,12 @@
+[threshold_davidson]
+type: Threshold
+doc: Thresholds of Davidson's algorithm
+interface: ezfio,provider,ocaml
+default: 1.e-12
+
+[n_states_diag]
+type: States_number
+doc: n_states_diag
+default: 1
+interface: ezfio,provider,ocaml
+

src/Determinants/EZFIO.cfg

@@ -40,12 +40,6 @@ doc: Force the wave function to be an eigenfunction of S^2
 interface: ezfio,provider,ocaml
 default: False
 
-[threshold_davidson]
-type: Threshold
-doc: Thresholds of Davidson's algorithm
-interface: ezfio,provider,ocaml
-default: 1.e-12
-
 [threshold_generators]
 type: Threshold
 doc: Thresholds on generators (fraction of the norm) 
@@ -58,12 +52,6 @@ doc: Thresholds on selectors (fraction of the norm)
 interface: ezfio,provider,ocaml
 default:        0.999
 
-[n_states_diag]
-type: States_number
-doc: n_states_diag
-default: 1
-interface: ezfio,provider,ocaml
-
 [n_int]
 interface: ezfio
 doc: n_int

src/Determinants/determinants.irp.f

@@ -11,7 +11,7 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
     diag_algorithm = "Lapack"
   endif
 
-  if (N_det < N_states_diag) then
+  if (N_det < N_states) then
     diag_algorithm = "Lapack"
   endif
 END_PROVIDER

src/Determinants/options.irp.f

@@ -1,25 +0,0 @@
-BEGIN_PROVIDER [ integer, N_states_diag ]
-  implicit none
-  BEGIN_DOC  
-!  Number of states to consider for the diagonalization 
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_n_states_diag(has)
-  if (has) then
-    call ezfio_get_determinants_n_states_diag(N_states_diag)
-  else
-    N_states_diag = N_states
-  endif
-  if (N_states_diag < N_states) then
-    N_states_diag = N_states
-  endif
-  
-  call write_time(output_determinants)
-  call write_int(output_determinants, N_states_diag, &
-      'N_states_diag')
-      
-
-END_PROVIDER
-