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https://github.com/LCPQ/quantum_package
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Removed input_cis.ml
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4
Makefile
4
Makefile
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@ -1,7 +1,3 @@
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IRPF90_TGZ = irpf90-latest-noarch-src.tar.gz
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EZFIO_TGZ = EZFIO.latest.tar.gz
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FETCH_FROM_WEB=./scripts/fetch_from_web.py
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BLUE=[34m
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BLACK=(B[m
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@ -6,7 +6,6 @@ open Core.Std;;
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include Input_ao_basis;;
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include Input_bi_integrals;;
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include Input_bitmasks;;
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include Input_cis;;
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include Input_cisd_sc2;;
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include Input_determinants;;
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include Input_electrons;;
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@ -1,156 +0,0 @@
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open Qptypes;;
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open Qputils;;
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open Core.Std;;
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module Cis_dressed : sig
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type t =
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{ n_state_cis : States_number.t;
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n_core_cis : Positive_int.t;
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n_act_cis : Positive_int.t;
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mp2_dressing : bool;
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standard_doubles : bool;
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en_2_2 : bool;
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} with sexp
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;;
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val read : unit -> t option
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val to_string : t -> string
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val to_rst : t -> Rst_string.t
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val of_rst : Rst_string.t -> t option
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end = struct
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type t =
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{ n_state_cis : States_number.t;
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n_core_cis : Positive_int.t;
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n_act_cis : Positive_int.t;
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mp2_dressing : bool;
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standard_doubles : bool;
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en_2_2 : bool;
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} with sexp
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;;
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let get_default = Qpackage.get_ezfio_default "cis_dressed";;
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let read_n_state_cis () =
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if not (Ezfio.has_cis_dressed_n_state_cis ()) then
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get_default "n_state_cis"
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|> Int.of_string
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|> Ezfio.set_cis_dressed_n_state_cis
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;
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Ezfio.get_cis_dressed_n_state_cis ()
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|> States_number.of_int
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;;
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let read_n_core_cis () =
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if not (Ezfio.has_cis_dressed_n_core_cis ()) then
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get_default "n_core_cis"
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|> Int.of_string
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|> Ezfio.set_cis_dressed_n_core_cis
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;
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Ezfio.get_cis_dressed_n_core_cis ()
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|> Positive_int.of_int
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;;
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let read_n_act_cis () =
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if not (Ezfio.has_cis_dressed_n_act_cis ()) then
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Ezfio.get_mo_basis_mo_tot_num ()
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|> Ezfio.set_cis_dressed_n_act_cis
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;
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Ezfio.get_cis_dressed_n_act_cis ()
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|> Positive_int.of_int
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;;
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let read_mp2_dressing () =
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if not (Ezfio.has_cis_dressed_mp2_dressing ()) then
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get_default "mp2_dressing"
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|> Bool.of_string
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|> Ezfio.set_cis_dressed_mp2_dressing
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;
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Ezfio.get_cis_dressed_mp2_dressing ()
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;;
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let read_standard_doubles () =
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if not (Ezfio.has_cis_dressed_standard_doubles ()) then
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get_default "standard_doubles"
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|> Bool.of_string
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|> Ezfio.set_cis_dressed_standard_doubles
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;
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Ezfio.get_cis_dressed_standard_doubles ()
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;;
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let read_en_2_2 () =
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if not (Ezfio.has_cis_dressed_en_2_2 ()) then
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get_default "en_2_2"
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|> Bool.of_string
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|> Ezfio.set_cis_dressed_en_2_2
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;
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Ezfio.get_cis_dressed_en_2_2 ()
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;;
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let read () =
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Some
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{ n_state_cis = read_n_state_cis ();
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n_core_cis = read_n_core_cis ();
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n_act_cis = read_n_act_cis ();
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mp2_dressing = read_mp2_dressing ();
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standard_doubles = read_standard_doubles ();
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en_2_2 = read_en_2_2 ();
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}
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;;
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let to_string b =
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Printf.sprintf "
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n_state_cis = %s
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n_core_cis = %s
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n_act_cis = %s
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mp2_dressing = %s
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standard_doubles = %s
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en_2_2 = %s
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"
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(States_number.to_string b.n_state_cis)
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(Positive_int.to_string b.n_core_cis)
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(Positive_int.to_string b.n_act_cis)
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(Bool.to_string b.mp2_dressing)
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(Bool.to_string b.standard_doubles)
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(Bool.to_string b.en_2_2)
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;;
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let to_rst b =
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Printf.sprintf "
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Number of states ::
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n_state_cis = %s
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Core and active MOs ::
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n_core_cis = %s
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n_act_cis = %s
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Dress with MP2 perturbation ::
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mp2_dressing = %s
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Use standard double-excitations ::
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standard_doubles = %s
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Epstein-Nesbet 2x2 diagonalization ::
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en_2_2 = %s
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"
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(States_number.to_string b.n_state_cis)
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(Positive_int.to_string b.n_core_cis)
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(Positive_int.to_string b.n_act_cis)
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(Bool.to_string b.mp2_dressing)
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(Bool.to_string b.standard_doubles)
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(Bool.to_string b.en_2_2)
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|> Rst_string.of_string
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;;
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include Generic_input_of_rst;;
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let of_rst = of_rst t_of_sexp;;
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end
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@ -39,14 +39,6 @@ let test_bitmasks () =
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print_endline (Input.Bitmasks.to_string b);
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;;
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let test_cis () =
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Ezfio.set_file "F2.ezfio" ;
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let b = match Input.Cis_dressed.read () with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Cis_dressed.to_string b);
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;;
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let test_dets () =
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Ezfio.set_file "F2.ezfio" ;
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@ -17,6 +17,7 @@ fi
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cd ${QPACKAGE_ROOT}
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rm -rf -- EZFIO
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${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
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tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
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mv EZFIO-master EZFIO
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