LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Added H_apply.irp.f in All_singles

Browse Source
This commit is contained in:
Emmanuel Giner 2016-02-16 11:26:24 +01:00
parent 92dd252be0
commit 843a9b3b88
1 changed files with 18 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
plugins/All_singles/H_apply.irp.f Normal file
View File

@ -0,0 +1,18 @@
use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
s = H_apply("just_1h_1p")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
s.filter_only_1h1p()
print s
s = H_apply("just_mono")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
s.unset_double_excitations()
print s
END_SHELL