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36 lines
919 B
Fortran
36 lines
919 B
Fortran
BEGIN_SHELL [ /usr/bin/python ]
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from ezfio_with_default import EZFIO_Provider
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T = EZFIO_Provider()
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T.set_type ( "double precision" )
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T.set_name ( "thresh_SCF" )
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T.set_doc ( "Threshold on the convergence of the Hartree Fock energy" )
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T.set_ezfio_dir ( "Hartree_Fock" )
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T.set_ezfio_name( "thresh_SCF" )
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T.set_output ( "output_Hartree_Fock" )
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print T
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T = EZFIO_Provider()
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T.set_type ( "integer" )
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T.set_name ( "n_it_scf_max" )
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T.set_doc ( "Maximum number of SCF iterations" )
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T.set_ezfio_dir ( "Hartree_Fock" )
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T.set_ezfio_name( "n_it_scf_max" )
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T.set_output ( "output_Hartree_Fock" )
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print T
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T = EZFIO_Provider()
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T.set_type ( "character*(32)" )
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T.set_name ( "mo_guess_type" )
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T.set_doc ( "Initial MO guess. Can be [ Huckel | HCore ]" )
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T.set_ezfio_dir ( "Hartree_Fock" )
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T.set_ezfio_name( "guess" )
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T.set_output ( "output_Hartree_Fock" )
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print T
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END_SHELL
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