LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

Update create_ezfio_fom_xyz to add basis set name

Browse Source
This commit is contained in:
Anthony Scemama 2014-10-09 10:47:08 +02:00
parent 72c8a93249
commit 6eaadc9b0c
1 changed files with 1 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
ocaml/qp_create_ezfio_from_xyz.ml
View File

@ -88,6 +88,7 @@ let run ?o b c m xyz_file =
let long_basis = Long_basis.of_basis basis in
let ao_num = List.length long_basis in
Ezfio.set_ao_basis_ao_num ao_num;
Ezfio.set_ao_basis_ao_basis b;
let ao_prim_num = List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc)
and ao_nucl = List.map long_basis ~f:(fun (_,_,n) -> Atom_number.to_int n)
and ao_power=