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Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'

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This commit is contained in:
Anthony Scemama 2017-04-04 17:35:29 +02:00
parent 7c8506386f
commit ea86e8f62b
1 changed files with 39 additions and 11 deletions
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50
ocaml/qp_create_ezfio_from_xyz.ml
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@ -21,6 +21,9 @@ let spec =
~doc:" Compute AOs in the Cartesian basis set (6d, 10f, ...)"
+> anon ("(xyz_file|zmt_file)" %: file )
type element =
| Element of Element.t
| Int_elem of (Nucl_number.t * Element.t)
(** Handle dummy atoms placed on bonds *)
let dummy_centers ~threshold ~molecule ~nuclei =
@ -115,17 +118,14 @@ let run ?o b c d m p cart xyz_file =
(* Open basis set channels *)
let basis_channel element =
let key =
Element.to_string element
match element with
| Element e -> Element.to_string e
| Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i) (Element.to_string e)
in
match Hashtbl.find basis_table key with
| Some in_channel ->
in_channel
| None ->
let msg =
Printf.sprintf "%s is not defined in basis %s.%!"
(Element.to_long_string element) b ;
in
failwith msg
| None -> raise Not_found
in
let temp_filename =
@ -189,12 +189,21 @@ let run ?o b c d m p cart xyz_file =
| Some (key, basis) -> (*Aux basis *)
begin
let elem =
Element.of_string key
try
Element (Element.of_string key)
with Element.ElementError _ ->
let result =
match (String.split ~on:',' key) with
| i :: k :: [] -> (Nucl_number.of_int @@ int_of_string i, Element.of_string k)
| _ -> failwith "Expected format is int,Element:basis"
in Int_elem result
and basis =
String.lowercase basis
in
let key =
Element.to_string elem
match elem with
| Element e -> Element.to_string e
| Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i) (Element.to_string e)
in
let new_channel =
fetch_channel basis
@ -202,7 +211,13 @@ let run ?o b c d m p cart xyz_file =
begin
match Hashtbl.add basis_table ~key:key ~data:new_channel with
| `Ok -> ()
| `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem))
| `Duplicate ->
let e =
match elem with
| Element e -> e
| Int_elem (_,e) -> e
in
failwith ("Duplicate definition of basis for "^(Element.to_long_string e))
end
end
end;
@ -537,7 +552,20 @@ let run ?o b c d m p cart xyz_file =
| Element.X -> Element.H
| e -> e
in
Basis.read_element (basis_channel x.Atom.element) i e
let key =
Int_elem (i,x.Atom.element)
in
try
Basis.read_element (basis_channel key) i e
with Not_found ->
let key =
Element x.Atom.element
in
try
Basis.read_element (basis_channel key) i e
with Not_found ->
failwith (Printf.sprintf "Basis not found for atom %d (%s)" (Nucl_number.to_int i)
(Element.to_string x.Atom.element) )
with
| End_of_file -> failwith
("Element "^(Element.to_string x.Atom.element)^" not found in basis set.")