295 lines
7.6 KiB
OCaml
295 lines
7.6 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Core;;
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module Ao_basis : sig
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type t =
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{ ao_basis : AO_basis_name.t;
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ao_num : AO_number.t ;
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ao_prim_num : AO_prim_number.t array;
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ao_prim_num_max : AO_prim_number.t;
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ao_nucl : Nucl_number.t array;
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ao_power : Symmetry.Xyz.t array;
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ao_coef : AO_coef.t array;
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ao_expo : AO_expo.t array;
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ao_cartesian : bool;
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} [@@deriving 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_basis : t -> Basis.t
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val write : t -> unit
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val to_md5 : t -> MD5.t
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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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{ ao_basis : AO_basis_name.t;
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ao_num : AO_number.t ;
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ao_prim_num : AO_prim_number.t array;
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ao_prim_num_max : AO_prim_number.t;
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ao_nucl : Nucl_number.t array;
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ao_power : Symmetry.Xyz.t array;
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ao_coef : AO_coef.t array;
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ao_expo : AO_expo.t array;
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ao_cartesian : bool;
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} [@@deriving sexp]
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;;
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let get_default = Qpackage.get_ezfio_default "ao_basis";;
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let read_ao_basis () =
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Ezfio.get_ao_basis_ao_basis ()
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|> AO_basis_name.of_string
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;;
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let read_ao_num () =
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Ezfio.get_ao_basis_ao_num ()
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|> AO_number.of_int
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;;
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let read_ao_prim_num () =
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Ezfio.get_ao_basis_ao_prim_num ()
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|> Ezfio.flattened_ezfio
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|> Array.map ~f:AO_prim_number.of_int
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;;
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let read_ao_prim_num_max () =
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Ezfio.get_ao_basis_ao_prim_num ()
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|> Ezfio.flattened_ezfio
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|> Array.fold ~f:(fun x y -> if x>y then x else y) ~init:0
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|> AO_prim_number.of_int
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;;
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let read_ao_nucl () =
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let nmax = Nucl_number.get_max () in
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Ezfio.get_ao_basis_ao_nucl ()
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|> Ezfio.flattened_ezfio
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|> Array.map ~f:(fun x-> Nucl_number.of_int ~max:nmax x)
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;;
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let read_ao_power () =
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let x = Ezfio.get_ao_basis_ao_power () in
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let dim = x.Ezfio.dim.(0) in
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let data = Ezfio.flattened_ezfio x in
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let result = Array.init dim ~f:(fun x -> "") in
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for i=1 to dim
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do
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if (data.(i-1) > 0) then
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result.(i-1) <- result.(i-1)^"x"^(Int.to_string data.(i-1));
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if (data.(dim+i-1) > 0) then
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result.(i-1) <- result.(i-1)^"y"^(Int.to_string data.(dim+i-1));
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if (data.(2*dim+i-1) > 0) then
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result.(i-1) <- result.(i-1)^"z"^(Int.to_string data.(2*dim+i-1));
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done;
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Array.map ~f:Symmetry.Xyz.of_string result
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;;
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let read_ao_coef () =
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Ezfio.get_ao_basis_ao_coef ()
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|> Ezfio.flattened_ezfio
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|> Array.map ~f:AO_coef.of_float
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;;
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let read_ao_expo () =
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Ezfio.get_ao_basis_ao_expo ()
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|> Ezfio.flattened_ezfio
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|> Array.map ~f:AO_expo.of_float
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;;
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let read_ao_cartesian () =
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if not (Ezfio.has_ao_basis_ao_cartesian ()) then
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get_default "ao_cartesian"
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|> Bool.of_string
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|> Ezfio.set_ao_basis_ao_cartesian
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;
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Ezfio.get_ao_basis_ao_cartesian ()
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;;
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let to_long_basis b =
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let ao_num = AO_number.to_int b.ao_num in
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let gto_array = Array.init (AO_number.to_int b.ao_num)
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~f:(fun i ->
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let s = Symmetry.Xyz.to_symmetry b.ao_power.(i) in
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let ao_prim_num = AO_prim_number.to_int b.ao_prim_num.(i) in
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let prims = List.init ao_prim_num ~f:(fun j ->
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let prim = { GaussianPrimitive.sym = s ;
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GaussianPrimitive.expo = b.ao_expo.(ao_num*j+i)
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}
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in
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let coef = b.ao_coef.(ao_num*j+i) in
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(prim,coef)
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) in
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Gto.of_prim_coef_list prims
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)
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in
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let rec do_work accu sym gto nucl =
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match (sym, gto, nucl) with
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| (s::srest, g::grest, n::nrest) ->
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do_work ((s,g,n)::accu) srest grest nrest
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| ([],[],[]) -> List.rev accu
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| _ -> assert false
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in
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do_work []
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(Array.to_list b.ao_power)
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(Array.to_list gto_array)
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(Array.to_list b.ao_nucl)
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;;
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let to_basis b =
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to_long_basis b
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|> Long_basis.to_basis
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;;
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let to_md5 b =
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let short_basis = to_basis b in
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Basis.to_md5 short_basis
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;;
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let write_md5 b =
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to_md5 b
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|> MD5.to_string
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|> Ezfio.set_ao_basis_ao_md5
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;;
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let write_ao_basis name =
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AO_basis_name.to_string name
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|> Ezfio.set_ao_basis_ao_basis
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;;
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let write b =
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let { ao_basis ;
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ao_num ;
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ao_prim_num ;
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ao_prim_num_max ;
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ao_nucl ;
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ao_power ;
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ao_coef ;
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ao_expo ;
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ao_cartesian ;
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} = b
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in
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write_md5 b ;
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write_ao_basis ao_basis;
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;;
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let read () =
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if (Ezfio.has_ao_basis_ao_basis ()) then
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begin
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let result =
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{ ao_basis = read_ao_basis ();
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ao_num = read_ao_num () ;
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ao_prim_num = read_ao_prim_num ();
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ao_prim_num_max = read_ao_prim_num_max ();
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ao_nucl = read_ao_nucl ();
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ao_power = read_ao_power ();
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ao_coef = read_ao_coef () ;
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ao_expo = read_ao_expo () ;
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ao_cartesian = read_ao_cartesian () ;
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}
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in
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to_md5 result
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|> MD5.to_string
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|> Ezfio.set_ao_basis_ao_md5 ;
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Some result
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end
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else
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None
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;;
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let to_rst b =
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let print_sym =
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let l = List.init (Array.length b.ao_power) ~f:(
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fun i -> ( (i+1),b.ao_nucl.(i),b.ao_power.(i) ) ) in
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let rec do_work = function
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| [] -> []
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| (i,n,x)::tail ->
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(Printf.sprintf " %5d %6d %-8s\n" i (Nucl_number.to_int n) (Symmetry.Xyz.to_string x))::
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(do_work tail)
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in do_work l
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|> String.concat
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in
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let short_basis = to_basis b in
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Printf.sprintf "
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Name of the AO basis ::
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ao_basis = %s
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Cartesian coordinates (6d,10f,...) ::
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ao_cartesian = %s
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Basis set (read-only) ::
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%s
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======= ========= ===========
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Basis Nucleus Symmetries
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======= ========= ===========
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%s
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======= ========= ===========
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" (AO_basis_name.to_string b.ao_basis)
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(Bool.to_string b.ao_cartesian)
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(Basis.to_string short_basis
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|> String.split ~on:'\n'
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|> List.map ~f:(fun x-> " "^x)
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|> String.concat ~sep:"\n"
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) print_sym
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|> Rst_string.of_string
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;;
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let read_rst s =
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let s = Rst_string.to_string s
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|> String.split ~on:'\n'
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in
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let rec extract_basis = function
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| [] -> failwith "Error in basis set"
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| line :: tail ->
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let line = String.strip line in
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if line = "Basis set (read-only) ::" then
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String.concat tail ~sep:"\n"
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else
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extract_basis tail
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in
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extract_basis s
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;;
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let to_string b =
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Printf.sprintf "
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ao_basis = %s
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ao_num = %s
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ao_prim_num = %s
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ao_prim_num_max = %s
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ao_nucl = %s
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ao_power = %s
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ao_coef = %s
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ao_expo = %s
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ao_cartesian = %s
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md5 = %s
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"
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(AO_basis_name.to_string b.ao_basis)
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(AO_number.to_string b.ao_num)
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(b.ao_prim_num |> Array.to_list |> List.map
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~f:(AO_prim_number.to_string) |> String.concat ~sep:", " )
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(AO_prim_number.to_string b.ao_prim_num_max)
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(b.ao_nucl |> Array.to_list |> List.map ~f:Nucl_number.to_string |>
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String.concat ~sep:", ")
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(b.ao_power |> Array.to_list |> List.map ~f:(fun x->
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"("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ~sep:", ")
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(b.ao_coef |> Array.to_list |> List.map ~f:AO_coef.to_string
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|> String.concat ~sep:", ")
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(b.ao_expo |> Array.to_list |> List.map ~f:AO_expo.to_string
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|> String.concat ~sep:", ")
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(b.ao_cartesian |> Bool.to_string)
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(to_md5 b |> MD5.to_string )
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;;
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end
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