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Modifying qp_create_ezfio_from_xyz.ml
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@ -81,6 +81,8 @@ File : %s\n" c m b xyz_file;
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~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords);
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(* Write Basis set *)
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let basis =
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let long_basis = Long_basis
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;;
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@ -244,9 +244,10 @@ let spec =
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let command =
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Command.basic
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~summary: "Set the orbital classes in an EZFIO directory"
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~summary: "Quantum Package command"
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~readme:(fun () ->
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"The range of MOs has the form : \"[36-53,72-107,126-131]\"
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"Set the orbital classes in an EZFIO directory
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The range of MOs has the form : \"[36-53,72-107,126-131]\"
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")
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spec
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(fun core inact act virt del ezfio_filename () -> run ?core ?inact ?act ?virt ?del ezfio_filename )
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