From 6eaadc9b0cbb9c2aea0c00381383371e10fa0021 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 9 Oct 2014 10:47:08 +0200 Subject: [PATCH] Update create_ezfio_fom_xyz to add basis set name --- ocaml/qp_create_ezfio_from_xyz.ml | 1 + 1 file changed, 1 insertion(+) diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index dda310a5..746a21a2 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -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=