diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index c69c8ad9..76080b02 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/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 diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml index d04d6629..ee988ccb 100644 --- a/ocaml/qptypes_generator.ml +++ b/ocaml/qptypes_generator.ml @@ -47,12 +47,8 @@ let input_data = " * States_number : int assert (x > 0) ; - if (x > 100) then - warning \"More than 100 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 ())); + if (x > 1000) then + warning \"More than 1000 states\"; * Bit_kind_size : int begin match x with diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index b5ae96e5..b495019a 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/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", - "default all", + "build all: make_all dummy_target", + "default ocaml_target", "", "build clean: make_clean dummy_target", "", ] diff --git a/src/Davidson/EZFIO.cfg b/src/Davidson/EZFIO.cfg new file mode 100644 index 00000000..de2a6954 --- /dev/null +++ b/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 + diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg index 4ab84b7a..41e05bda 100644 --- a/src/Determinants/EZFIO.cfg +++ b/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 diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index 1f2863eb..7d88634e 100644 --- a/src/Determinants/determinants.irp.f +++ b/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 diff --git a/src/Determinants/options.irp.f b/src/Determinants/options.irp.f deleted file mode 100644 index 365021db..00000000 --- a/src/Determinants/options.irp.f +++ /dev/null @@ -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 -