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

17 lines
289 B
Fortran

use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
s = H_apply("DDCI_selection")
s.set_selection_pt2("epstein_nesbet_2x2")
s.set_filter_2h_2p()
print s
s = H_apply("DDCI_PT2")
s.set_perturbation("epstein_nesbet_2x2")
s.set_filter_2h_2p()
print s
END_SHELL