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Added list of basis sets

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This commit is contained in:
Anthony Scemama 2015-11-25 23:46:09 +01:00
parent d3530303ed
commit 89a376512a
1 changed files with 24 additions and 4 deletions
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26
ocaml/qp_create_ezfio_from_xyz.ml
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@ -17,7 +17,7 @@ let spec =
~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1." ~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1."
+> flag "p" no_arg +> flag "p" no_arg
~doc:" Using pseudopotentials" ~doc:" Using pseudopotentials"
+> anon ("xyz_file" %: string) +> anon ("xyz_file" %: file )
let dummy_centers ~threshold ~molecule ~nuclei = let dummy_centers ~threshold ~molecule ~nuclei =
@ -68,7 +68,20 @@ let dummy_centers ~threshold ~molecule ~nuclei =
) )
let list_basis () =
let basis_list =
Qpackage.root ^ "/install/emsl/EMSL_api.py list_basis"
|> Unix.open_process_in
|> In_channel.input_lines
|> List.map ~f:(fun x ->
match String.split x ~on:'\'' with
| [] -> ""
| a :: []
| _ :: a :: _ -> String.strip a
)
in
List.sort basis_list ~cmp:String.ascending
|> String.concat ~sep:"\t"
let run ?o b c d m p xyz_file = let run ?o b c d m p xyz_file =
@ -345,6 +358,13 @@ let command =
Command.basic Command.basic
~summary: "Quantum Package command" ~summary: "Quantum Package command"
~readme:(fun () -> " ~readme:(fun () -> "
=== Available basis sets ===
" ^ (list_basis ()) ^ "
============================
Creates an EZFIO directory from a standard xyz file. The basis set is defined Creates an EZFIO directory from a standard xyz file. The basis set is defined
as a single string if all the atoms are taken from the same basis set, as a single string if all the atoms are taken from the same basis set,
otherwise specific elements can be defined as follows: otherwise specific elements can be defined as follows:
@ -354,7 +374,7 @@ otherwise specific elements can be defined as follows:
If a file with the same name as the basis set exists, this file will be read. If a file with the same name as the basis set exists, this file will be read.
Otherwise, the basis set is obtained from the database. Otherwise, the basis set is obtained from the database.
") " )
spec spec
(fun o b c d m p xyz_file () -> (fun o b c d m p xyz_file () ->
run ?o b c d m p xyz_file ) run ?o b c d m p xyz_file )