LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 10:05:57 +01:00
Code Issues Releases Wiki Activity

Bohr possible in xyz

Browse Source
This commit is contained in:
Anthony Scemama 2017-11-20 12:25:12 +01:00
parent 5b942e2db0
commit 31557a1180
1 changed files with 11 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

16
ocaml/qp_create_ezfio_from_xyz.ml
View File

@ -9,6 +9,8 @@ let spec =
~doc:"file Name of the created EZFIO file."
+> flag "b" (required string)
~doc:"string Name of basis set."
+> flag "au" no_arg
~doc:"Input geometry is in atomic units."
+> flag "c" (optional_with_default 0 int)
~doc:"int Total charge of the molecule. Default is 0."
+> flag "d" (optional_with_default 0. float)
@ -92,12 +94,16 @@ let list_basis () =
(** Run the program *)
let run ?o b c d m p cart xyz_file =
let run ?o b au c d m p cart xyz_file =
(* Read molecule *)
let molecule =
(Molecule.of_file xyz_file ~charge:(Charge.of_int c)
~multiplicity:(Multiplicity.of_int m) )
if au then
(Molecule.of_file xyz_file ~charge:(Charge.of_int c)
~multiplicity:(Multiplicity.of_int m) ~units:Units.Bohr)
else
(Molecule.of_file xyz_file ~charge:(Charge.of_int c)
~multiplicity:(Multiplicity.of_int m) )
in
let dummy =
dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
@ -682,8 +688,8 @@ Otherwise, the basis set is obtained from the database.
" )
spec
(fun o b c d m p cart xyz_file () ->
run ?o b c d m p cart xyz_file )
(fun o b au c d m p cart xyz_file () ->
run ?o b au c d m p cart xyz_file )
let () =