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https://github.com/LCPQ/quantum_package
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Added ~mo_tot_num in MO_number.of_int
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@ -106,13 +106,14 @@ let of_mo_number_list n_int l =
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let to_mo_number_list l =
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let a = Array.of_list l in
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let mo_tot_num = MO_number.get_mo_tot_num () in
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let rec do_work accu = function
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| 0 -> accu
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| i ->
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begin
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let new_accu =
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match a.(i-1) with
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| Bit.One -> (MO_number.of_int i)::accu
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| Bit.One -> (MO_number.of_int ~mo_tot_num:mo_tot_num i)::accu
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| Bit.Zero -> accu
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in
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do_work new_accu (i-1)
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@ -177,9 +177,10 @@ end = struct
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let n_int = read_n_int () in
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if not (Ezfio.has_determinants_psi_det ()) then
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begin
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let mo_tot_num = MO_number.get_mo_tot_num () in
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let rec build_data accu = function
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| 0 -> accu
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| n -> build_data ((MO_number.of_int n)::accu) (n-1)
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| n -> build_data ((MO_number.of_int ~mo_tot_num:mo_tot_num n)::accu) (n-1)
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in
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let det_a = build_data [] (Ezfio.get_electrons_elec_alpha_num ())
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|> Bitlist.of_mo_number_list n_int
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@ -246,8 +247,8 @@ end = struct
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;;
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let to_rst b =
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let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num ()
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|> MO_number.of_int in
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let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
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let mo_tot_num = MO_number.of_int mo_tot_num ~mo_tot_num:mo_tot_num in
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let det_text =
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List.map2_exn ~f:(fun coef det ->
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Printf.sprintf " %f\n%s\n"
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@ -313,8 +314,8 @@ Determinants ::
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;;
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let to_string b =
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let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num ()
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|> MO_number.of_int in
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let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
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let mo_tot_num = MO_number.of_int mo_tot_num ~mo_tot_num:mo_tot_num in
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Printf.sprintf "
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n_int = %s
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bit_kind = %s
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@ -36,12 +36,6 @@ let input_data = "
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* Non_empty_string : string
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assert (x <> \"\") ;
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* MO_number : int
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assert (x > 0) ;
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if (x > 1000) then
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warning \"More than 1000 MOs\";
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if (Ezfio.has_mo_basis_mo_tot_num ()) then
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assert (x <= (Ezfio.get_mo_basis_mo_tot_num ()));
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* AO_number : int
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assert (x > 0) ;
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@ -138,27 +132,36 @@ let input_data = "
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;;
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let untouched = "
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(*
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module Determinant : sig
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module MO_number : sig
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type t with sexp
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val to_int64_array : t -> int64 array
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val of_int64_array : int64 array -> t
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val to_int : t -> int
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val get_mo_tot_num : unit -> int
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val of_int : ?mo_tot_num:int -> int -> t
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val to_string : t -> string
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end = struct
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type t = int64 array with sexp
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let to_int64_array x = x
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let of_int64_array x =
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if (Ezfio.has_determinants_n_int ()) then
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begin
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let n_int = Ezfio.get_determinants_n_int () in
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assert ((Array.length x) = n_int*2)
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end
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; x
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let to_string x = Array.to_list x
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|> List.map ~f:Int64.to_string
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|> String.concat ~sep:\", \"
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type t = int with sexp
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let get_mo_tot_num () =
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if (Ezfio.has_mo_basis_mo_tot_num ()) then
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Ezfio.get_mo_basis_mo_tot_num ()
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else
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0
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let to_int x = x
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let of_int ?mo_tot_num x = ( assert (x > 0) ;
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if (x > 1000) then
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warning \"More than 1000 MOs\";
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let mo_tot_num = match mo_tot_num with
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| Some i -> i
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| None -> get_mo_tot_num ()
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in
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begin
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match mo_tot_num with
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| 0 -> ()
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| i -> assert ( x <= i )
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end
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; x )
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let to_string x = Int.to_string x
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end
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*)
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"
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@ -166,12 +169,12 @@ let template = format_of_string "
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module %s : sig
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type t with sexp
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val to_%s : t -> %s
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val of_%s : %s -> t
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val of_%s : %s %s -> t
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val to_string : t -> string
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end = struct
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type t = %s with sexp
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let to_%s x = x
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let of_%s x = ( %s x )
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let of_%s %s x = ( %s x )
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let to_string x = %s.to_string x
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end
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@ -184,13 +187,18 @@ let parse_input input=
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| [] -> result
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| ( "" , "" )::tail -> parse result tail
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| ( t , text )::tail ->
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let name , typ = String.lsplit2_exn ~on:':' t
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let name,typ,params,params_val =
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match String.split ~on:':' t with
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| [name;typ] -> (name,typ,"","")
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| name::typ::params::params_val -> (name,typ,params,
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(String.concat params_val ~sep:":") )
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| _ -> assert false
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in
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let typ = String.strip typ
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and name = String.strip name in
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let typ_cap = String.capitalize typ in
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let newstring = Printf.sprintf template name typ typ typ typ typ typ typ
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( String.strip text ) typ_cap
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let newstring = Printf.sprintf template name typ typ typ params_val typ typ
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typ typ params ( String.strip text ) typ_cap
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in
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List.rev (parse (newstring::result) tail )
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in
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@ -3,7 +3,7 @@ program H_CORE_guess
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character*(64) :: label
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mo_coef = ao_ortho_lowdin_coef
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TOUCH mo_coef
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label = "H_CORE_GUESS"
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label = "Guess"
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call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),label)
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call save_mos
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