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https://github.com/LCPQ/quantum_package
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33 lines
1.0 KiB
FortranFixed
33 lines
1.0 KiB
FortranFixed
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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 ( "integer" )
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T.set_name ( "N_det_max_fci" )
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T.set_doc ( "Max number of determinants in the wave function" )
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T.set_ezfio_dir ( "full_ci" )
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T.set_ezfio_name( "N_det_max_fci" )
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T.set_output ( "output_full_ci" )
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print T
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T.set_type ( "logical" )
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T.set_name ( "do_pt2_end" )
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T.set_doc ( "If true, compute the PT2 at the end of the selection" )
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T.set_ezfio_name( "do_pt2_end" )
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print T
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T.set_type ( "double precision" )
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T.set_name ( "pt2_max" )
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T.set_doc ( """The selection process stops when the largest PT2 (for all the states)
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is lower than pt2_max in absolute value""" )
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T.set_ezfio_name( "pt2_max" )
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print T
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T.set_type ( "double precision" )
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T.set_name ( "var_pt2_ratio" )
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T.set_doc ( """The selection process stops when the energy ratio variational/(variational+PT2)
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is equal to var_pt2_ratio""" )
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T.set_ezfio_name( "var_pt2_ratio" )
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print T
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END_SHELL
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