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47 lines
1.3 KiB
Fortran
47 lines
1.3 KiB
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 ( "logical" )
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T.set_name ( "do_direct_integrals" )
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T.set_doc ( "If true, compute integrals on the fly" )
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T.set_ezfio_dir ( "bielec_integrals" )
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T.set_ezfio_name( "direct" )
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T.set_output ( "output_biints" )
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print T
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T.set_type ( "logical" )
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T.set_name ( "write_mo_integrals" )
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T.set_doc ( "If true, write MO integrals in EZFIO" )
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T.set_ezfio_name( "write_mo_integrals" )
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print T
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T.set_name ( "write_ao_integrals" )
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T.set_doc ( "If true, write AO integrals in EZFIO" )
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T.set_ezfio_name( "write_ao_integrals" )
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print T
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T.set_name ( "read_mo_integrals" )
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T.set_doc ( "If true, read MO integrals in EZFIO" )
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T.set_ezfio_name( "read_mo_integrals" )
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print T
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T.set_name ( "read_ao_integrals" )
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T.set_doc ( "If true, read AO integrals in EZFIO" )
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T.set_ezfio_name( "read_ao_integrals" )
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print T
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T.set_type ( "double precision" )
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T.set_name ( "ao_integrals_threshold" )
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T.set_doc ( "If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0" )
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T.set_ezfio_name( "threshold_ao" )
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print T
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T.set_name ( "mo_integrals_threshold" )
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T.set_doc ( "If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0" )
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T.set_ezfio_name( "threshold_mo" )
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print T
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END_SHELL
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