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Modifying qp_create_ezfio_from_xyz.ml

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This commit is contained in:
Anthony Scemama 2014-09-17 22:15:39 +02:00
parent 61d54ffbfc
commit 6955bbe816
2 changed files with 5 additions and 2 deletions
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2
ocaml/qp_create_ezfio_from_xyz.ml
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@ -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
;;

5
ocaml/qp_set_mo_class.ml
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@ -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 )