mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-21 20:52:18 +02:00
151 lines
3.5 KiB
OCaml
151 lines
3.5 KiB
OCaml
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
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val to_string : t -> string
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val to_rst : t -> Rst_string.t
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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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{ 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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end
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