From 6955bbe8160fe6e1b13ae7759315e34a1f5cb7d4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 17 Sep 2014 22:15:39 +0200 Subject: [PATCH] Modifying qp_create_ezfio_from_xyz.ml --- ocaml/qp_create_ezfio_from_xyz.ml | 2 ++ ocaml/qp_set_mo_class.ml | 5 +++-- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index 8a40155b..a4716075 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -81,6 +81,8 @@ File : %s\n" c m b xyz_file; ~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords); (* Write Basis set *) + let basis = + let long_basis = Long_basis ;; diff --git a/ocaml/qp_set_mo_class.ml b/ocaml/qp_set_mo_class.ml index 203ec0bb..91034ae1 100644 --- a/ocaml/qp_set_mo_class.ml +++ b/ocaml/qp_set_mo_class.ml @@ -244,9 +244,10 @@ let spec = let command = Command.basic - ~summary: "Set the orbital classes in an EZFIO directory" + ~summary: "Quantum Package command" ~readme:(fun () -> - "The range of MOs has the form : \"[36-53,72-107,126-131]\" + "Set the orbital classes in an EZFIO directory + The range of MOs has the form : \"[36-53,72-107,126-131]\" ") spec (fun core inact act virt del ezfio_filename () -> run ?core ?inact ?act ?virt ?del ezfio_filename )