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quantum_package/ocaml/Input_ao_basis.ml

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open Qptypes;;
open Qputils;;
open Core.Std;;
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;
ao_prim_num_max : AO_prim_number.t;
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ao_nucl : Nucl_number.t array;
ao_power : Symmetry.Xyz.t array;
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ao_coef : AO_coef.t array;
ao_expo : AO_expo.t array;
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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
val to_md5 : t -> MD5.t
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val to_rst : t -> Rst_string.t
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end = struct
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;
ao_prim_num_max : AO_prim_number.t;
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ao_nucl : Nucl_number.t array;
ao_power : Symmetry.Xyz.t array;
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ao_coef : AO_coef.t array;
ao_expo : AO_expo.t array;
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} with 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 () =
Ezfio.get_ao_basis_ao_basis ()
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|> AO_basis_name.of_string
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;;
let read_ao_num () =
Ezfio.get_ao_basis_ao_num ()
|> AO_number.of_int
;;
let read_ao_prim_num () =
Ezfio.get_ao_basis_ao_prim_num ()
|> Ezfio.flattened_ezfio
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|> Array.map ~f:AO_prim_number.of_int
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;;
let read_ao_prim_num_max () =
Ezfio.get_ao_basis_ao_prim_num ()
|> 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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;;
let read_ao_nucl () =
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let nmax = Nucl_number.get_max () in
Ezfio.get_ao_basis_ao_nucl ()
|> Ezfio.flattened_ezfio
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|> Array.map ~f:(fun x-> Nucl_number.of_int ~max:nmax x)
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;;
let read_ao_power () =
let x = Ezfio.get_ao_basis_ao_power () in
let dim = x.Ezfio.dim.(0) in
let data = Ezfio.flattened_ezfio x in
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let result = Array.init dim ~f:(fun x -> "") in
for i=1 to dim
do
if (data.(i-1) > 0) then
result.(i-1) <- result.(i-1)^"x"^(Int.to_string data.(i-1));
if (data.(dim+i-1) > 0) then
result.(i-1) <- result.(i-1)^"y"^(Int.to_string data.(dim+i-1));
if (data.(2*dim+i-1) > 0) then
result.(i-1) <- result.(i-1)^"z"^(Int.to_string data.(2*dim+i-1));
done;
Array.map ~f:Symmetry.Xyz.of_string result
;;
let read_ao_coef () =
Ezfio.get_ao_basis_ao_coef ()
|> Ezfio.flattened_ezfio
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|> Array.map ~f:AO_coef.of_float
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;;
let read_ao_expo () =
Ezfio.get_ao_basis_ao_expo ()
|> Ezfio.flattened_ezfio
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|> Array.map ~f:AO_expo.of_float
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;;
let read () =
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if (Ezfio.has_ao_basis_ao_basis ()) then
Some
{ ao_basis = read_ao_basis ();
ao_num = read_ao_num () ;
ao_prim_num = read_ao_prim_num ();
ao_prim_num_max = read_ao_prim_num_max ();
ao_nucl = read_ao_nucl ();
ao_power = read_ao_power ();
ao_coef = read_ao_coef () ;
ao_expo = read_ao_expo () ;
}
else
None
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;;
let to_long_basis b =
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let ao_num = AO_number.to_int b.ao_num in
let gto_array = Array.init (AO_number.to_int b.ao_num)
~f:(fun i ->
let s = Symmetry.Xyz.to_symmetry b.ao_power.(i) in
let ao_prim_num = AO_prim_number.to_int b.ao_prim_num.(i) in
let prims = List.init ao_prim_num ~f:(fun j ->
let prim = { Primitive.sym = s ;
Primitive.expo = b.ao_expo.(ao_num*j+i)
}
in
let coef = b.ao_coef.(ao_num*j+i) in
(prim,coef)
) in
Gto.of_prim_coef_list prims
)
in
let rec do_work accu sym gto nucl =
match (sym, gto, nucl) with
| (s::srest, g::grest, n::nrest) ->
do_work ((s,g,n)::accu) srest grest nrest
| ([],[],[]) -> List.rev accu
| _ -> assert false
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in
do_work []
(Array.to_list b.ao_power)
(Array.to_list gto_array)
(Array.to_list b.ao_nucl)
;;
let to_basis b =
to_long_basis b
|> Long_basis.to_basis
;;
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let to_rst b =
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let print_sym =
let l = List.init (Array.length b.ao_power) ~f:(
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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| [] -> []
| (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))::
(do_work tail)
in do_work l
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|> String.concat
in
let short_basis = to_basis b in
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Printf.sprintf "
Name of the AO basis ::
ao_basis = %s
Basis set ::
%s
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======= ========= ===========
Basis Nucleus Symmetries
======= ========= ===========
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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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(Basis.to_string short_basis
|> String.split ~on:'\n'
|> List.map ~f:(fun x-> " "^x)
|> 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 =
let s = Rst_string.to_string s
|> String.split ~on:'\n'
in
let rec extract_basis = function
| [] -> failwith "Error in basis set"
| line :: tail ->
let line = String.strip line in
if line = "Basis set ::" then
String.concat tail ~sep:"\n"
else
extract_basis tail
in
extract_basis s
;;
let to_md5 b =
let short_basis = to_basis b in
Basis.to_md5 short_basis
;;
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let to_string b =
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Printf.sprintf "
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ao_basis = %s
ao_num = %s
ao_prim_num = %s
ao_prim_num_max = %s
ao_nucl = %s
ao_power = %s
ao_coef = %s
ao_expo = %s
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)
(b.ao_prim_num |> Array.to_list |> List.map
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~f:(AO_prim_number.to_string) |> String.concat ~sep:", " )
(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 |>
String.concat ~sep:", ")
(b.ao_power |> Array.to_list |> List.map ~f:(fun x->
"("^(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:", ")
(to_md5 b |> MD5.to_string )
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;;
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end