10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 21:03:56 +01:00
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