diff --git a/ocaml/Qptypes.ml b/ocaml/Qptypes.ml deleted file mode 100644 index 091df99..0000000 --- a/ocaml/Qptypes.ml +++ /dev/null @@ -1,830 +0,0 @@ -open Core.Std -let warning = print_string - - - -module Positive_float : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x >= 0.) ; x ) - let to_string x = Float.to_string x -end - - -module Strictly_positive_float : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x > 0.) ; x ) - let to_string x = Float.to_string x -end - - -module Negative_float : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x <= 0.) ; x ) - let to_string x = Float.to_string x -end - - -module Strictly_negative_float : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x < 0.) ; x ) - let to_string x = Float.to_string x -end - - -module Positive_int : sig - type t with sexp - val to_int : t -> int - val of_int : int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_int x = x - let of_int x = ( assert (x >= 0) ; x ) - let to_string x = Int.to_string x -end - - -module Strictly_positive_int : sig - type t with sexp - val to_int : t -> int - val of_int : int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_int x = x - let of_int x = ( assert (x > 0) ; x ) - let to_string x = Int.to_string x -end - - -module Negative_int : sig - type t with sexp - val to_int : t -> int - val of_int : int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_int x = x - let of_int x = ( assert (x <= 0) ; x ) - let to_string x = Int.to_string x -end - - -module Det_coef : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x >= -1.) ; - assert (x <= 1.) ; x ) - let to_string x = Float.to_string x -end - - -module Normalized_float : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x <= 1.) ; - assert (x >= 0.) ; x ) - let to_string x = Float.to_string x -end - - -module Strictly_negative_int : sig - type t with sexp - val to_int : t -> int - val of_int : int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_int x = x - let of_int x = ( assert (x < 0) ; x ) - let to_string x = Int.to_string x -end - - -module Non_empty_string : sig - type t with sexp - val to_string : t -> string - val of_string : string -> t - val to_string : t -> string -end = struct - type t = string with sexp - let to_string x = x - let of_string x = ( assert (x <> "") ; x ) - let to_string x = String.to_string x -end - - -module Det_number_max : sig - type t with sexp - val to_int : t -> int - val of_int : int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_int x = x - let of_int x = ( assert (x > 0) ; - if (x > 100000000) then - warning "More than 100 million determinants"; x ) - let to_string x = Int.to_string x -end - - -module MO_coef : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( x ) - let to_string x = Float.to_string x -end - - -module MO_occ : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x >= 0.); x ) - let to_string x = Float.to_string x -end - - -module AO_coef : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( x ) - let to_string x = Float.to_string x -end - - -module AO_expo : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x >= 0.) ; x ) - let to_string x = Float.to_string x -end - - -module AO_prim_number : sig - type t with sexp - val to_int : t -> int - val of_int : int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_int x = x - let of_int x = ( assert (x > 0) ; x ) - let to_string x = Int.to_string x -end - - -module Threshold : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x >= 0.) ; - assert (x <= 1.) ; x ) - let to_string x = Float.to_string x -end - - -module PT2_energy : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x >=0.) ; x ) - let to_string x = Float.to_string x -end - - -module Elec_alpha_number : sig - type t with sexp - val to_int : t -> int - val of_int : int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_int x = x - let of_int x = ( assert (x > 0) ; x ) - let to_string x = Int.to_string x -end - - -module Elec_beta_number : sig - type t with sexp - val to_int : t -> int - val of_int : int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_int x = x - let of_int x = ( assert (x >= 0) ; x ) - let to_string x = Int.to_string x -end - - -module Elec_number : sig - type t with sexp - val to_int : t -> int - val of_int : int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_int x = x - let of_int x = ( assert (x > 0) ; x ) - let to_string x = Int.to_string x -end - - -module MD5 : sig - type t with sexp - val to_string : t -> string - val of_string : string -> t - val to_string : t -> string -end = struct - type t = string with sexp - let to_string x = x - let of_string x = ( assert ((String.length x) = 32); x ) - let to_string x = String.to_string x -end - - -module Rst_string : sig - type t with sexp - val to_string : t -> string - val of_string : string -> t - val to_string : t -> string -end = struct - type t = string with sexp - let to_string x = x - let of_string x = ( x ) - let to_string x = String.to_string x -end - - -module Weight : sig - type t with sexp - val to_float : t -> float - val of_float : float -> t - val to_string : t -> string -end = struct - type t = float with sexp - let to_float x = x - let of_float x = ( assert (x >= 0.) ; x ) - let to_string x = Float.to_string x -end - - -module Block_id : sig - type t with sexp - val to_int : t -> int - val of_int : int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_int x = x - let of_int x = ( assert (x > 0) ; x ) - let to_string x = Int.to_string x -end - - -module Compute_node : sig - type t with sexp - val to_string : t -> string - val of_string : string -> t - val to_string : t -> string -end = struct - type t = string with sexp - let to_string x = x - let of_string x = ( assert (x <> "") ; x ) - let to_string x = String.to_string x -end - - - -module MO_number : sig - type t with sexp - val to_int : t -> int - val get_max : unit -> int - val of_int : ?min:int -> ?max:int -> int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_string x = Int.to_string x - let get_max () = - if (Ezfio.has_mo_basis_mo_tot_num ()) then - Ezfio.get_mo_basis_mo_tot_num () - else - 10000 - let get_min () = - 1 - let to_int x = x - let of_int ?(min=get_min ()) ?(max=get_max ()) x = - begin - assert (x >= min) ; - if (x > 10000) then - warning "More than 10000 MOs"; - begin - match max with - | 1 -> () - | i -> assert ( x <= i ) - end ; - x - end -end - -module AO_number : sig - type t with sexp - val to_int : t -> int - val get_max : unit -> int - val of_int : ?min:int -> ?max:int -> int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_string x = Int.to_string x - let get_max () = - if (Ezfio.has_ao_basis_ao_num ()) then - Ezfio.get_ao_basis_ao_num () - else - 10000 - let get_min () = - 1 - let to_int x = x - let of_int ?(min=get_min ()) ?(max=get_max ()) x = - begin - assert (x >= min) ; - if (x > 10000) then - warning "More than 10000 AOs"; - begin - match max with - | 1 -> () - | i -> assert ( x <= i ) - end ; - x - end -end - -module Nucl_number : sig - type t with sexp - val to_int : t -> int - val get_max : unit -> int - val of_int : ?min:int -> ?max:int -> int -> t - val to_string : t -> string -end = struct - type t = int with sexp - let to_string x = Int.to_string x - let get_max () = - if (Ezfio.has_nuclei_nucl_num ()) then - Ezfio.get_nuclei_nucl_num () - else - 10000 - let get_min () = - 1 - let to_int x = x - let of_int ?(min=get_min ()) ?(max=get_max ()) x = - begin - assert (x >= min) ; - if (x > 10000) then - warning "More than 10000 nuclei"; - begin - match max with - | 1 -> () - | i -> assert ( x <= i ) - end ; - x - end -end - -let decode_ezfio_message msg = -match msg with - | "get_blocks_empty" -> Ezfio.read_string "blocks" "empty" - | "get_mo_basis_mo_tot_num" -> Ezfio.read_string "mo_basis" "mo_tot_num" - | "get_mo_basis_mo_coef" -> - Ezfio.read_string_array "mo_basis" "mo_coef" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_mo_basis_mo_classif" -> - Ezfio.read_string_array "mo_basis" "mo_classif" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_mo_basis_mo_energy" -> - Ezfio.read_string_array "mo_basis" "mo_energy" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_mo_basis_mo_occ" -> - Ezfio.read_string_array "mo_basis" "mo_occ" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_mo_basis_mo_symmetry" -> - Ezfio.read_string_array "mo_basis" "mo_symmetry" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_pseudo_ao_pseudo_grid" -> - Ezfio.read_string_array "pseudo" "ao_pseudo_grid" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_pseudo_do_pseudo" -> Ezfio.read_string "pseudo" "do_pseudo" - | "get_pseudo_mo_pseudo_grid" -> - Ezfio.read_string_array "pseudo" "mo_pseudo_grid" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_pseudo_pseudo_dz_k" -> - Ezfio.read_string_array "pseudo" "pseudo_dz_k" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_pseudo_pseudo_dz_kl" -> - Ezfio.read_string_array "pseudo" "pseudo_dz_kl" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_pseudo_pseudo_grid_rmax" -> Ezfio.read_string "pseudo" "pseudo_grid_rmax" - | "get_pseudo_pseudo_grid_size" -> Ezfio.read_string "pseudo" "pseudo_grid_size" - | "get_pseudo_pseudo_klocmax" -> Ezfio.read_string "pseudo" "pseudo_klocmax" - | "get_pseudo_pseudo_kmax" -> Ezfio.read_string "pseudo" "pseudo_kmax" - | "get_pseudo_pseudo_lmax" -> Ezfio.read_string "pseudo" "pseudo_lmax" - | "get_pseudo_pseudo_n_k" -> - Ezfio.read_string_array "pseudo" "pseudo_n_k" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_pseudo_pseudo_n_kl" -> - Ezfio.read_string_array "pseudo" "pseudo_n_kl" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_pseudo_pseudo_v_k" -> - Ezfio.read_string_array "pseudo" "pseudo_v_k" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_pseudo_pseudo_v_kl" -> - Ezfio.read_string_array "pseudo" "pseudo_v_kl" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_ezfio_creation" -> Ezfio.read_string "ezfio" "creation" - | "get_ezfio_user" -> Ezfio.read_string "ezfio" "user" - | "get_ezfio_library" -> Ezfio.read_string "ezfio" "library" - | "get_ezfio_last_library" -> Ezfio.read_string "ezfio" "last_library" - | "get_simulation_do_run" -> Ezfio.read_string "simulation" "do_run" - | "get_simulation_stop_time" -> Ezfio.read_string "simulation" "stop_time" - | "get_simulation_equilibration" -> Ezfio.read_string "simulation" "equilibration" - | "get_simulation_title" -> Ezfio.read_string "simulation" "title" - | "get_simulation_http_server" -> Ezfio.read_string "simulation" "http_server" - | "get_simulation_do_jast" -> Ezfio.read_string "simulation" "do_jast" - | "get_simulation_do_nucl_fitcusp" -> Ezfio.read_string "simulation" "do_nucl_fitcusp" - | "get_simulation_method" -> Ezfio.read_string "simulation" "method" - | "get_simulation_block_time" -> Ezfio.read_string "simulation" "block_time" - | "get_simulation_sampling" -> Ezfio.read_string "simulation" "sampling" - | "get_simulation_save_data" -> Ezfio.read_string "simulation" "save_data" - | "get_simulation_time_step" -> Ezfio.read_string "simulation" "time_step" - | "get_simulation_print_level" -> Ezfio.read_string "simulation" "print_level" - | "get_simulation_ci_threshold" -> Ezfio.read_string "simulation" "ci_threshold" - | "get_simulation_md5_key" -> Ezfio.read_string "simulation" "md5_key" - | "get_simulation_orig_time" -> Ezfio.read_string "simulation" "orig_time" - | "get_simulation_e_ref" -> Ezfio.read_string "simulation" "e_ref" - | "get_spindeterminants_n_det_alpha" -> Ezfio.read_string "spindeterminants" "n_det_alpha" - | "get_spindeterminants_n_det_beta" -> Ezfio.read_string "spindeterminants" "n_det_beta" - | "get_spindeterminants_n_det" -> Ezfio.read_string "spindeterminants" "n_det" - | "get_spindeterminants_n_int" -> Ezfio.read_string "spindeterminants" "n_int" - | "get_spindeterminants_bit_kind" -> Ezfio.read_string "spindeterminants" "bit_kind" - | "get_spindeterminants_n_states" -> Ezfio.read_string "spindeterminants" "n_states" - | "get_spindeterminants_psi_det_alpha" -> - Ezfio.read_string_array "spindeterminants" "psi_det_alpha" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_spindeterminants_psi_det_beta" -> - Ezfio.read_string_array "spindeterminants" "psi_det_beta" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_spindeterminants_psi_coef_matrix_rows" -> - Ezfio.read_string_array "spindeterminants" "psi_coef_matrix_rows" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_spindeterminants_psi_coef_matrix_columns" -> - Ezfio.read_string_array "spindeterminants" "psi_coef_matrix_columns" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_spindeterminants_psi_coef_matrix_values" -> - Ezfio.read_string_array "spindeterminants" "psi_coef_matrix_values" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_ao_basis_ao_num" -> Ezfio.read_string "ao_basis" "ao_num" - | "get_ao_basis_ao_prim_num" -> - Ezfio.read_string_array "ao_basis" "ao_prim_num" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_ao_basis_ao_nucl" -> - Ezfio.read_string_array "ao_basis" "ao_nucl" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_ao_basis_ao_power" -> - Ezfio.read_string_array "ao_basis" "ao_power" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_ao_basis_ao_coef" -> - Ezfio.read_string_array "ao_basis" "ao_coef" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_ao_basis_ao_expo" -> - Ezfio.read_string_array "ao_basis" "ao_expo" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_electrons_elec_alpha_num" -> Ezfio.read_string "electrons" "elec_alpha_num" - | "get_electrons_elec_beta_num" -> Ezfio.read_string "electrons" "elec_beta_num" - | "get_electrons_elec_walk_num_tot" -> Ezfio.read_string "electrons" "elec_walk_num_tot" - | "get_electrons_elec_walk_num" -> Ezfio.read_string "electrons" "elec_walk_num" - | "get_electrons_elec_coord_pool" -> - Ezfio.read_string_array "electrons" "elec_coord_pool" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_electrons_elec_coord_pool_size" -> Ezfio.read_string "electrons" "elec_coord_pool_size" - | "get_electrons_elec_fitcusp_radius" -> Ezfio.read_string "electrons" "elec_fitcusp_radius" - | "get_jastrow_jast_type" -> Ezfio.read_string "jastrow" "jast_type" - | "get_jastrow_jast_a_up_up" -> Ezfio.read_string "jastrow" "jast_a_up_up" - | "get_jastrow_jast_a_up_dn" -> Ezfio.read_string "jastrow" "jast_a_up_dn" - | "get_jastrow_jast_b_up_up" -> Ezfio.read_string "jastrow" "jast_b_up_up" - | "get_jastrow_jast_b_up_dn" -> Ezfio.read_string "jastrow" "jast_b_up_dn" - | "get_jastrow_jast_pen" -> - Ezfio.read_string_array "jastrow" "jast_pen" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_jastrow_jast_een_e_a" -> - Ezfio.read_string_array "jastrow" "jast_een_e_a" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_jastrow_jast_een_e_b" -> - Ezfio.read_string_array "jastrow" "jast_een_e_b" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_jastrow_jast_een_n" -> - Ezfio.read_string_array "jastrow" "jast_een_n" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_jastrow_jast_core_a1" -> - Ezfio.read_string_array "jastrow" "jast_core_a1" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_jastrow_jast_core_a2" -> - Ezfio.read_string_array "jastrow" "jast_core_a2" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_jastrow_jast_core_b1" -> - Ezfio.read_string_array "jastrow" "jast_core_b1" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_jastrow_jast_core_b2" -> - Ezfio.read_string_array "jastrow" "jast_core_b2" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_nuclei_nucl_num" -> Ezfio.read_string "nuclei" "nucl_num" - | "get_nuclei_nucl_label" -> - Ezfio.read_string_array "nuclei" "nucl_label" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_nuclei_nucl_charge" -> - Ezfio.read_string_array "nuclei" "nucl_charge" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_nuclei_nucl_coord" -> - Ezfio.read_string_array "nuclei" "nucl_coord" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_nuclei_nucl_fitcusp_radius" -> - Ezfio.read_string_array "nuclei" "nucl_fitcusp_radius" - |> Ezfio.flattened_ezfio - |> Array.to_list - |> String.concat ~sep:" " - | "get_properties_d_var_jast_a_up_dn" -> Ezfio.read_string "properties" "d_var_jast_a_up_dn" - | "get_properties_d_var_jast_a_up_up" -> Ezfio.read_string "properties" "d_var_jast_a_up_up" - | "get_properties_d_var_jast_b_up_dn" -> Ezfio.read_string "properties" "d_var_jast_b_up_dn" - | "get_properties_d_var_jast_b_up_up" -> Ezfio.read_string "properties" "d_var_jast_b_up_up" - | "get_properties_d_var_jast_core_a1" -> Ezfio.read_string "properties" "d_var_jast_core_a1" - | "get_properties_d_var_jast_core_b1" -> Ezfio.read_string "properties" "d_var_jast_core_b1" - | "get_properties_d_var_jast_een_e_a" -> Ezfio.read_string "properties" "d_var_jast_een_e_a" - | "get_properties_d_var_jast_een_e_b" -> Ezfio.read_string "properties" "d_var_jast_een_e_b" - | "get_properties_d_var_jast_een_n" -> Ezfio.read_string "properties" "d_var_jast_een_n" - | "get_properties_d_var_jast_pen" -> Ezfio.read_string "properties" "d_var_jast_pen" - | "get_properties_density1d" -> Ezfio.read_string "properties" "density1d" - | "get_properties_dipole" -> Ezfio.read_string "properties" "dipole" - | "get_properties_drift_mod" -> Ezfio.read_string "properties" "drift_mod" - | "get_properties_e_kin" -> Ezfio.read_string "properties" "e_kin" - | "get_properties_e_loc" -> Ezfio.read_string "properties" "e_loc" - | "get_properties_e_loc_one" -> Ezfio.read_string "properties" "e_loc_one" - | "get_properties_e_loc_per_electron" -> Ezfio.read_string "properties" "e_loc_per_electron" - | "get_properties_e_loc_split_core" -> Ezfio.read_string "properties" "e_loc_split_core" - | "get_properties_e_loc_two" -> Ezfio.read_string "properties" "e_loc_two" - | "get_properties_e_nucl" -> Ezfio.read_string "properties" "e_nucl" - | "get_properties_e_pot" -> Ezfio.read_string "properties" "e_pot" - | "get_properties_e_pot_one" -> Ezfio.read_string "properties" "e_pot_one" - | "get_properties_n_s_inverted" -> Ezfio.read_string "properties" "n_s_inverted" - | "get_properties_n_s_updated" -> Ezfio.read_string "properties" "n_s_updated" - | "get_properties_n_s_updates" -> Ezfio.read_string "properties" "n_s_updates" - | "get_properties_voronoi_charges" -> Ezfio.read_string "properties" "voronoi_charges" - | "get_properties_voronoi_charges_covariance" -> Ezfio.read_string "properties" "voronoi_charges_covariance" - | "get_properties_voronoi_dipoles" -> Ezfio.read_string "properties" "voronoi_dipoles" - | "get_properties_wf_extension" -> Ezfio.read_string "properties" "wf_extension" - | "has_blocks_empty" -> if (Ezfio.has_blocks_empty ()) then "T" else "F" - | "has_mo_basis_mo_tot_num" -> if (Ezfio.has_mo_basis_mo_tot_num ()) then "T" else "F" - | "has_mo_basis_mo_coef" -> if (Ezfio.has_mo_basis_mo_coef ()) then "T" else "F" - | "has_mo_basis_mo_classif" -> if (Ezfio.has_mo_basis_mo_classif ()) then "T" else "F" - | "has_mo_basis_mo_energy" -> if (Ezfio.has_mo_basis_mo_energy ()) then "T" else "F" - | "has_mo_basis_mo_occ" -> if (Ezfio.has_mo_basis_mo_occ ()) then "T" else "F" - | "has_mo_basis_mo_symmetry" -> if (Ezfio.has_mo_basis_mo_symmetry ()) then "T" else "F" - | "has_pseudo_ao_pseudo_grid" -> if (Ezfio.has_pseudo_ao_pseudo_grid ()) then "T" else "F" - | "has_pseudo_do_pseudo" -> if (Ezfio.has_pseudo_do_pseudo ()) then "T" else "F" - | "has_pseudo_mo_pseudo_grid" -> if (Ezfio.has_pseudo_mo_pseudo_grid ()) then "T" else "F" - | "has_pseudo_pseudo_dz_k" -> if (Ezfio.has_pseudo_pseudo_dz_k ()) then "T" else "F" - | "has_pseudo_pseudo_dz_kl" -> if (Ezfio.has_pseudo_pseudo_dz_kl ()) then "T" else "F" - | "has_pseudo_pseudo_grid_rmax" -> if (Ezfio.has_pseudo_pseudo_grid_rmax ()) then "T" else "F" - | "has_pseudo_pseudo_grid_size" -> if (Ezfio.has_pseudo_pseudo_grid_size ()) then "T" else "F" - | "has_pseudo_pseudo_klocmax" -> if (Ezfio.has_pseudo_pseudo_klocmax ()) then "T" else "F" - | "has_pseudo_pseudo_kmax" -> if (Ezfio.has_pseudo_pseudo_kmax ()) then "T" else "F" - | "has_pseudo_pseudo_lmax" -> if (Ezfio.has_pseudo_pseudo_lmax ()) then "T" else "F" - | "has_pseudo_pseudo_n_k" -> if (Ezfio.has_pseudo_pseudo_n_k ()) then "T" else "F" - | "has_pseudo_pseudo_n_kl" -> if (Ezfio.has_pseudo_pseudo_n_kl ()) then "T" else "F" - | "has_pseudo_pseudo_v_k" -> if (Ezfio.has_pseudo_pseudo_v_k ()) then "T" else "F" - | "has_pseudo_pseudo_v_kl" -> if (Ezfio.has_pseudo_pseudo_v_kl ()) then "T" else "F" - | "has_ezfio_creation" -> if (Ezfio.has_ezfio_creation ()) then "T" else "F" - | "has_ezfio_user" -> if (Ezfio.has_ezfio_user ()) then "T" else "F" - | "has_ezfio_library" -> if (Ezfio.has_ezfio_library ()) then "T" else "F" - | "has_ezfio_last_library" -> if (Ezfio.has_ezfio_last_library ()) then "T" else "F" - | "has_simulation_do_run" -> if (Ezfio.has_simulation_do_run ()) then "T" else "F" - | "has_simulation_stop_time" -> if (Ezfio.has_simulation_stop_time ()) then "T" else "F" - | "has_simulation_equilibration" -> if (Ezfio.has_simulation_equilibration ()) then "T" else "F" - | "has_simulation_title" -> if (Ezfio.has_simulation_title ()) then "T" else "F" - | "has_simulation_http_server" -> if (Ezfio.has_simulation_http_server ()) then "T" else "F" - | "has_simulation_do_jast" -> if (Ezfio.has_simulation_do_jast ()) then "T" else "F" - | "has_simulation_do_nucl_fitcusp" -> if (Ezfio.has_simulation_do_nucl_fitcusp ()) then "T" else "F" - | "has_simulation_method" -> if (Ezfio.has_simulation_method ()) then "T" else "F" - | "has_simulation_block_time" -> if (Ezfio.has_simulation_block_time ()) then "T" else "F" - | "has_simulation_sampling" -> if (Ezfio.has_simulation_sampling ()) then "T" else "F" - | "has_simulation_save_data" -> if (Ezfio.has_simulation_save_data ()) then "T" else "F" - | "has_simulation_time_step" -> if (Ezfio.has_simulation_time_step ()) then "T" else "F" - | "has_simulation_print_level" -> if (Ezfio.has_simulation_print_level ()) then "T" else "F" - | "has_simulation_ci_threshold" -> if (Ezfio.has_simulation_ci_threshold ()) then "T" else "F" - | "has_simulation_md5_key" -> if (Ezfio.has_simulation_md5_key ()) then "T" else "F" - | "has_simulation_orig_time" -> if (Ezfio.has_simulation_orig_time ()) then "T" else "F" - | "has_simulation_e_ref" -> if (Ezfio.has_simulation_e_ref ()) then "T" else "F" - | "has_spindeterminants_n_det_alpha" -> if (Ezfio.has_spindeterminants_n_det_alpha ()) then "T" else "F" - | "has_spindeterminants_n_det_beta" -> if (Ezfio.has_spindeterminants_n_det_beta ()) then "T" else "F" - | "has_spindeterminants_n_det" -> if (Ezfio.has_spindeterminants_n_det ()) then "T" else "F" - | "has_spindeterminants_n_int" -> if (Ezfio.has_spindeterminants_n_int ()) then "T" else "F" - | "has_spindeterminants_bit_kind" -> if (Ezfio.has_spindeterminants_bit_kind ()) then "T" else "F" - | "has_spindeterminants_n_states" -> if (Ezfio.has_spindeterminants_n_states ()) then "T" else "F" - | "has_spindeterminants_psi_det_alpha" -> if (Ezfio.has_spindeterminants_psi_det_alpha ()) then "T" else "F" - | "has_spindeterminants_psi_det_beta" -> if (Ezfio.has_spindeterminants_psi_det_beta ()) then "T" else "F" - | "has_spindeterminants_psi_coef_matrix_rows" -> if (Ezfio.has_spindeterminants_psi_coef_matrix_rows ()) then "T" else "F" - | "has_spindeterminants_psi_coef_matrix_columns" -> if (Ezfio.has_spindeterminants_psi_coef_matrix_columns ()) then "T" else "F" - | "has_spindeterminants_psi_coef_matrix_values" -> if (Ezfio.has_spindeterminants_psi_coef_matrix_values ()) then "T" else "F" - | "has_ao_basis_ao_num" -> if (Ezfio.has_ao_basis_ao_num ()) then "T" else "F" - | "has_ao_basis_ao_prim_num" -> if (Ezfio.has_ao_basis_ao_prim_num ()) then "T" else "F" - | "has_ao_basis_ao_nucl" -> if (Ezfio.has_ao_basis_ao_nucl ()) then "T" else "F" - | "has_ao_basis_ao_power" -> if (Ezfio.has_ao_basis_ao_power ()) then "T" else "F" - | "has_ao_basis_ao_coef" -> if (Ezfio.has_ao_basis_ao_coef ()) then "T" else "F" - | "has_ao_basis_ao_expo" -> if (Ezfio.has_ao_basis_ao_expo ()) then "T" else "F" - | "has_electrons_elec_alpha_num" -> if (Ezfio.has_electrons_elec_alpha_num ()) then "T" else "F" - | "has_electrons_elec_beta_num" -> if (Ezfio.has_electrons_elec_beta_num ()) then "T" else "F" - | "has_electrons_elec_walk_num_tot" -> if (Ezfio.has_electrons_elec_walk_num_tot ()) then "T" else "F" - | "has_electrons_elec_walk_num" -> if (Ezfio.has_electrons_elec_walk_num ()) then "T" else "F" - | "has_electrons_elec_coord_pool" -> if (Ezfio.has_electrons_elec_coord_pool ()) then "T" else "F" - | "has_electrons_elec_coord_pool_size" -> if (Ezfio.has_electrons_elec_coord_pool_size ()) then "T" else "F" - | "has_electrons_elec_fitcusp_radius" -> if (Ezfio.has_electrons_elec_fitcusp_radius ()) then "T" else "F" - | "has_jastrow_jast_type" -> if (Ezfio.has_jastrow_jast_type ()) then "T" else "F" - | "has_jastrow_jast_a_up_up" -> if (Ezfio.has_jastrow_jast_a_up_up ()) then "T" else "F" - | "has_jastrow_jast_a_up_dn" -> if (Ezfio.has_jastrow_jast_a_up_dn ()) then "T" else "F" - | "has_jastrow_jast_b_up_up" -> if (Ezfio.has_jastrow_jast_b_up_up ()) then "T" else "F" - | "has_jastrow_jast_b_up_dn" -> if (Ezfio.has_jastrow_jast_b_up_dn ()) then "T" else "F" - | "has_jastrow_jast_pen" -> if (Ezfio.has_jastrow_jast_pen ()) then "T" else "F" - | "has_jastrow_jast_een_e_a" -> if (Ezfio.has_jastrow_jast_een_e_a ()) then "T" else "F" - | "has_jastrow_jast_een_e_b" -> if (Ezfio.has_jastrow_jast_een_e_b ()) then "T" else "F" - | "has_jastrow_jast_een_n" -> if (Ezfio.has_jastrow_jast_een_n ()) then "T" else "F" - | "has_jastrow_jast_core_a1" -> if (Ezfio.has_jastrow_jast_core_a1 ()) then "T" else "F" - | "has_jastrow_jast_core_a2" -> if (Ezfio.has_jastrow_jast_core_a2 ()) then "T" else "F" - | "has_jastrow_jast_core_b1" -> if (Ezfio.has_jastrow_jast_core_b1 ()) then "T" else "F" - | "has_jastrow_jast_core_b2" -> if (Ezfio.has_jastrow_jast_core_b2 ()) then "T" else "F" - | "has_nuclei_nucl_num" -> if (Ezfio.has_nuclei_nucl_num ()) then "T" else "F" - | "has_nuclei_nucl_label" -> if (Ezfio.has_nuclei_nucl_label ()) then "T" else "F" - | "has_nuclei_nucl_charge" -> if (Ezfio.has_nuclei_nucl_charge ()) then "T" else "F" - | "has_nuclei_nucl_coord" -> if (Ezfio.has_nuclei_nucl_coord ()) then "T" else "F" - | "has_nuclei_nucl_fitcusp_radius" -> if (Ezfio.has_nuclei_nucl_fitcusp_radius ()) then "T" else "F" - | "has_properties_d_var_jast_a_up_dn" -> if (Ezfio.has_properties_d_var_jast_a_up_dn ()) then "T" else "F" - | "has_properties_d_var_jast_a_up_up" -> if (Ezfio.has_properties_d_var_jast_a_up_up ()) then "T" else "F" - | "has_properties_d_var_jast_b_up_dn" -> if (Ezfio.has_properties_d_var_jast_b_up_dn ()) then "T" else "F" - | "has_properties_d_var_jast_b_up_up" -> if (Ezfio.has_properties_d_var_jast_b_up_up ()) then "T" else "F" - | "has_properties_d_var_jast_core_a1" -> if (Ezfio.has_properties_d_var_jast_core_a1 ()) then "T" else "F" - | "has_properties_d_var_jast_core_b1" -> if (Ezfio.has_properties_d_var_jast_core_b1 ()) then "T" else "F" - | "has_properties_d_var_jast_een_e_a" -> if (Ezfio.has_properties_d_var_jast_een_e_a ()) then "T" else "F" - | "has_properties_d_var_jast_een_e_b" -> if (Ezfio.has_properties_d_var_jast_een_e_b ()) then "T" else "F" - | "has_properties_d_var_jast_een_n" -> if (Ezfio.has_properties_d_var_jast_een_n ()) then "T" else "F" - | "has_properties_d_var_jast_pen" -> if (Ezfio.has_properties_d_var_jast_pen ()) then "T" else "F" - | "has_properties_density1d" -> if (Ezfio.has_properties_density1d ()) then "T" else "F" - | "has_properties_dipole" -> if (Ezfio.has_properties_dipole ()) then "T" else "F" - | "has_properties_drift_mod" -> if (Ezfio.has_properties_drift_mod ()) then "T" else "F" - | "has_properties_e_kin" -> if (Ezfio.has_properties_e_kin ()) then "T" else "F" - | "has_properties_e_loc" -> if (Ezfio.has_properties_e_loc ()) then "T" else "F" - | "has_properties_e_loc_one" -> if (Ezfio.has_properties_e_loc_one ()) then "T" else "F" - | "has_properties_e_loc_per_electron" -> if (Ezfio.has_properties_e_loc_per_electron ()) then "T" else "F" - | "has_properties_e_loc_split_core" -> if (Ezfio.has_properties_e_loc_split_core ()) then "T" else "F" - | "has_properties_e_loc_two" -> if (Ezfio.has_properties_e_loc_two ()) then "T" else "F" - | "has_properties_e_nucl" -> if (Ezfio.has_properties_e_nucl ()) then "T" else "F" - | "has_properties_e_pot" -> if (Ezfio.has_properties_e_pot ()) then "T" else "F" - | "has_properties_e_pot_one" -> if (Ezfio.has_properties_e_pot_one ()) then "T" else "F" - | "has_properties_n_s_inverted" -> if (Ezfio.has_properties_n_s_inverted ()) then "T" else "F" - | "has_properties_n_s_updated" -> if (Ezfio.has_properties_n_s_updated ()) then "T" else "F" - | "has_properties_n_s_updates" -> if (Ezfio.has_properties_n_s_updates ()) then "T" else "F" - | "has_properties_voronoi_charges" -> if (Ezfio.has_properties_voronoi_charges ()) then "T" else "F" - | "has_properties_voronoi_charges_covariance" -> if (Ezfio.has_properties_voronoi_charges_covariance ()) then "T" else "F" - | "has_properties_voronoi_dipoles" -> if (Ezfio.has_properties_voronoi_dipoles ()) then "T" else "F" - | "has_properties_wf_extension" -> if (Ezfio.has_properties_wf_extension ()) then "T" else "F" - | x -> failwith (x^" : Unknown EZFIO function") -;; - diff --git a/src/AO/ao.irp.f b/src/AO/ao.irp.f index 9fd2590..09819e6 100644 --- a/src/AO/ao.irp.f +++ b/src/AO/ao.irp.f @@ -124,20 +124,6 @@ BEGIN_PROVIDER [ integer, ao_power_transp, (4,ao_num) ] END_PROVIDER -BEGIN_PROVIDER [ integer , ao_class, (ao_num_8) ] - implicit none - include '../types.F' - BEGIN_DOC -! t_Slater or t_Gaussian - END_DOC - - integer :: i - do i=1,ao_num - ao_class(i) = t_Gaussian - enddo - -END_PROVIDER - BEGIN_PROVIDER [ integer , ao_power_max ] implicit none diff --git a/src/det.irp.f b/src/det.irp.f index 6d00b8c..ef2db3d 100644 --- a/src/det.irp.f +++ b/src/det.irp.f @@ -829,7 +829,6 @@ END_PROVIDER slater_matrix_alpha_inv_det, & ddet) if (ddet /= 0.d0) then - n_updates_det += 1.d0 det_alpha_value_curr = ddet else n_to_do += 1 @@ -939,7 +938,6 @@ END_PROVIDER slater_matrix_beta_inv_det, & ddet) if (ddet /= 0.d0) then - n_updates_det += 1.d0 det_beta_value_curr = ddet else n_to_do += 1