mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Added list of basis sets
This commit is contained in:
parent
d3530303ed
commit
89a376512a
@ -17,7 +17,7 @@ let spec =
|
||||
~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1."
|
||||
+> flag "p" no_arg
|
||||
~doc:" Using pseudopotentials"
|
||||
+> anon ("xyz_file" %: string)
|
||||
+> anon ("xyz_file" %: file )
|
||||
|
||||
|
||||
let dummy_centers ~threshold ~molecule ~nuclei =
|
||||
@ -68,8 +68,21 @@ 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 =
|
||||
|
||||
@ -345,6 +358,13 @@ let command =
|
||||
Command.basic
|
||||
~summary: "Quantum Package command"
|
||||
~readme:(fun () -> "
|
||||
|
||||
=== Available basis sets ===
|
||||
|
||||
" ^ (list_basis ()) ^ "
|
||||
|
||||
============================
|
||||
|
||||
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,
|
||||
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.
|
||||
Otherwise, the basis set is obtained from the database.
|
||||
|
||||
")
|
||||
" )
|
||||
spec
|
||||
(fun o b c d m p xyz_file () ->
|
||||
run ?o b c d m p xyz_file )
|
||||
|
Loading…
Reference in New Issue
Block a user