From 42dacb14057ce7274ebc3029d258bb6e034c2b53 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 19 Jan 2015 16:41:21 +0100 Subject: [PATCH] Removed input_cis.ml --- Makefile | 4 - ocaml/Input.ml | 1 - ocaml/Input_cis.ml | 156 --------------------------------------- ocaml/test_input.ml | 8 -- scripts/install_ezfio.sh | 1 + 5 files changed, 1 insertion(+), 169 deletions(-) delete mode 100644 ocaml/Input_cis.ml diff --git a/Makefile b/Makefile index 05dd498d..3d196585 100644 --- a/Makefile +++ b/Makefile @@ -1,7 +1,3 @@ -IRPF90_TGZ = irpf90-latest-noarch-src.tar.gz -EZFIO_TGZ = EZFIO.latest.tar.gz -FETCH_FROM_WEB=./scripts/fetch_from_web.py - BLUE= BLACK=(B diff --git a/ocaml/Input.ml b/ocaml/Input.ml index 6b3932bc..df293cc7 100644 --- a/ocaml/Input.ml +++ b/ocaml/Input.ml @@ -6,7 +6,6 @@ open Core.Std;; include Input_ao_basis;; include Input_bi_integrals;; include Input_bitmasks;; -include Input_cis;; include Input_cisd_sc2;; include Input_determinants;; include Input_electrons;; diff --git a/ocaml/Input_cis.ml b/ocaml/Input_cis.ml deleted file mode 100644 index 1094c56b..00000000 --- a/ocaml/Input_cis.ml +++ /dev/null @@ -1,156 +0,0 @@ -open Qptypes;; -open Qputils;; -open Core.Std;; - -module Cis_dressed : sig - type t = - { n_state_cis : States_number.t; - n_core_cis : Positive_int.t; - n_act_cis : Positive_int.t; - mp2_dressing : bool; - standard_doubles : bool; - en_2_2 : bool; - } with sexp - ;; - val read : unit -> t option - val to_string : t -> string - val to_rst : t -> Rst_string.t - val of_rst : Rst_string.t -> t option -end = struct - type t = - { n_state_cis : States_number.t; - n_core_cis : Positive_int.t; - n_act_cis : Positive_int.t; - mp2_dressing : bool; - standard_doubles : bool; - en_2_2 : bool; - } with sexp - ;; - - let get_default = Qpackage.get_ezfio_default "cis_dressed";; - - let read_n_state_cis () = - if not (Ezfio.has_cis_dressed_n_state_cis ()) then - get_default "n_state_cis" - |> Int.of_string - |> Ezfio.set_cis_dressed_n_state_cis - ; - Ezfio.get_cis_dressed_n_state_cis () - |> States_number.of_int - ;; - - let read_n_core_cis () = - if not (Ezfio.has_cis_dressed_n_core_cis ()) then - get_default "n_core_cis" - |> Int.of_string - |> Ezfio.set_cis_dressed_n_core_cis - ; - Ezfio.get_cis_dressed_n_core_cis () - |> Positive_int.of_int - ;; - - let read_n_act_cis () = - if not (Ezfio.has_cis_dressed_n_act_cis ()) then - Ezfio.get_mo_basis_mo_tot_num () - |> Ezfio.set_cis_dressed_n_act_cis - ; - Ezfio.get_cis_dressed_n_act_cis () - |> Positive_int.of_int - ;; - - let read_mp2_dressing () = - if not (Ezfio.has_cis_dressed_mp2_dressing ()) then - get_default "mp2_dressing" - |> Bool.of_string - |> Ezfio.set_cis_dressed_mp2_dressing - ; - Ezfio.get_cis_dressed_mp2_dressing () - ;; - - let read_standard_doubles () = - if not (Ezfio.has_cis_dressed_standard_doubles ()) then - get_default "standard_doubles" - |> Bool.of_string - |> Ezfio.set_cis_dressed_standard_doubles - ; - Ezfio.get_cis_dressed_standard_doubles () - ;; - - let read_en_2_2 () = - if not (Ezfio.has_cis_dressed_en_2_2 ()) then - get_default "en_2_2" - |> Bool.of_string - |> Ezfio.set_cis_dressed_en_2_2 - ; - Ezfio.get_cis_dressed_en_2_2 () - ;; - - let read () = - Some - { n_state_cis = read_n_state_cis (); - n_core_cis = read_n_core_cis (); - n_act_cis = read_n_act_cis (); - mp2_dressing = read_mp2_dressing (); - standard_doubles = read_standard_doubles (); - en_2_2 = read_en_2_2 (); - } - ;; - - let to_string b = - Printf.sprintf " -n_state_cis = %s -n_core_cis = %s -n_act_cis = %s -mp2_dressing = %s -standard_doubles = %s -en_2_2 = %s -" - (States_number.to_string b.n_state_cis) - (Positive_int.to_string b.n_core_cis) - (Positive_int.to_string b.n_act_cis) - (Bool.to_string b.mp2_dressing) - (Bool.to_string b.standard_doubles) - (Bool.to_string b.en_2_2) - ;; - - - let to_rst b = - Printf.sprintf " -Number of states :: - - n_state_cis = %s - -Core and active MOs :: - - n_core_cis = %s - n_act_cis = %s - -Dress with MP2 perturbation :: - - mp2_dressing = %s - -Use standard double-excitations :: - - standard_doubles = %s - -Epstein-Nesbet 2x2 diagonalization :: - - en_2_2 = %s - -" - (States_number.to_string b.n_state_cis) - (Positive_int.to_string b.n_core_cis) - (Positive_int.to_string b.n_act_cis) - (Bool.to_string b.mp2_dressing) - (Bool.to_string b.standard_doubles) - (Bool.to_string b.en_2_2) - - |> Rst_string.of_string - ;; - - include Generic_input_of_rst;; - let of_rst = of_rst t_of_sexp;; - -end - - diff --git a/ocaml/test_input.ml b/ocaml/test_input.ml index a2351321..d7e0c9d3 100644 --- a/ocaml/test_input.ml +++ b/ocaml/test_input.ml @@ -39,14 +39,6 @@ let test_bitmasks () = print_endline (Input.Bitmasks.to_string b); ;; -let test_cis () = - Ezfio.set_file "F2.ezfio" ; - let b = match Input.Cis_dressed.read () with - | Some x -> x - | None -> assert false - in - print_endline (Input.Cis_dressed.to_string b); -;; let test_dets () = Ezfio.set_file "F2.ezfio" ; diff --git a/scripts/install_ezfio.sh b/scripts/install_ezfio.sh index 12aa7720..e43363cf 100755 --- a/scripts/install_ezfio.sh +++ b/scripts/install_ezfio.sh @@ -17,6 +17,7 @@ fi cd ${QPACKAGE_ROOT} +rm -rf -- EZFIO ${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1 mv EZFIO-master EZFIO