10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 13:53:49 +01:00
quantum_package/plugins/Full_CI/H_apply.irp.f
2017-12-08 17:07:28 +01:00

30 lines
502 B
Fortran

use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
s = H_apply("FCI")
s.set_selection_pt2("epstein_nesbet_2x2")
#s.set_selection_pt2("qdpt")
print s
s = H_apply("FCI_PT2")
s.set_perturbation("epstein_nesbet_2x2")
#s.set_perturbation("qdpt")
s.unset_openmp()
print s
s = H_apply("FCI_no_selection")
s.set_selection_pt2("dummy")
print s
s = H_apply("FCI_mono")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_double_excitations()
s.unset_openmp()
print s
END_SHELL