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quantum_package/plugins/CISD_SC2_selected/H_apply.irp.f
Thomas Applencourt 6a91e63cf3 Move into plugins
2015-06-17 18:23:56 +02:00

19 lines
425 B
Fortran

use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
from perturbation import perturbations
s = H_apply("SC2_selected",SingleRef=True)
s.set_selection_pt2("epstein_nesbet_sc2_no_projected")
print s
s = H_apply("PT2",SingleRef=True)
s.set_perturbation("epstein_nesbet_sc2_no_projected")
print s
s = H_apply("PT2_en_sc2",SingleRef=True)
s.set_perturbation("epstein_nesbet_sc2")
print s
END_SHELL