1
0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-12-23 04:43:38 +01:00
qp_plugins_scemama/stable/mp2/H_apply.irp.f

16 lines
312 B
FortranFixed
Raw Normal View History

2019-04-08 10:20:00 +02:00
use bitmasks
2020-03-23 17:34:43 +01:00
BEGIN_SHELL [ /usr/bin/env python3 ]
2019-04-08 10:20:00 +02:00
from generate_h_apply import *
from perturbation import perturbations
s = H_apply("mp2")
s.set_perturbation("Moller_plesset")
#s.set_perturbation("epstein_nesbet")
2020-03-23 17:34:43 +01:00
print(s)
2019-04-08 10:20:00 +02:00
s = H_apply("mp2_selection")
s.set_selection_pt2("Moller_Plesset")
2020-03-23 17:34:43 +01:00
print(s)
2019-04-08 10:20:00 +02:00
END_SHELL