42 lines
678 B
Fortran
42 lines
678 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.unset_openmp()
|
|
print s
|
|
|
|
s = H_apply("FCI_PT2")
|
|
s.set_perturbation("epstein_nesbet_2x2")
|
|
s.unset_openmp()
|
|
print s
|
|
|
|
s = H_apply("FCI_PT2_new")
|
|
s.set_perturbation("decontracted")
|
|
s.unset_openmp()
|
|
print s
|
|
|
|
|
|
s = H_apply("FCI_no_skip")
|
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
|
s.unset_skip()
|
|
#s.unset_openmp()
|
|
print s
|
|
|
|
s = H_apply("FCI_no_selection")
|
|
s.set_selection_pt2("dummy")
|
|
s.unset_skip()
|
|
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
|
|
|