10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-09 07:33:53 +01:00
quantum_package/plugins/CISD_SC2_selected/H_apply.irp.f

19 lines
425 B
Fortran
Raw Normal View History

2014-06-05 02:45:31 +02:00
use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
from perturbation import perturbations
2015-03-19 21:14:52 +01:00
s = H_apply("SC2_selected",SingleRef=True)
s.set_selection_pt2("epstein_nesbet_sc2_no_projected")
print s
2014-06-06 16:19:14 +02:00
s = H_apply("PT2",SingleRef=True)
2014-10-06 15:49:16 +02:00
s.set_perturbation("epstein_nesbet_sc2_no_projected")
2014-06-05 02:45:31 +02:00
print s
2014-08-21 11:14:30 +02:00
s = H_apply("PT2_en_sc2",SingleRef=True)
s.set_perturbation("epstein_nesbet_sc2")
print s
2014-06-05 02:45:31 +02:00
END_SHELL