mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 12:03:57 +01:00
40 lines
757 B
Fortran
40 lines
757 B
Fortran
use bitmasks
|
|
BEGIN_SHELL [ /usr/bin/env python ]
|
|
from generate_h_apply import *
|
|
|
|
s = H_apply("CAS_SD")
|
|
print s
|
|
|
|
s = H_apply("CAS_SD_selected_no_skip")
|
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
|
s.unset_skip()
|
|
print s
|
|
|
|
s = H_apply("CAS_SD_selected")
|
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
|
print s
|
|
|
|
s = H_apply("CAS_SD_PT2")
|
|
s.set_perturbation("epstein_nesbet_2x2")
|
|
print s
|
|
|
|
|
|
s = H_apply("CAS_S",do_double_exc=False)
|
|
print s
|
|
|
|
s = H_apply("CAS_S_selected_no_skip",do_double_exc=False)
|
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
|
s.unset_skip()
|
|
print s
|
|
|
|
s = H_apply("CAS_S_selected",do_double_exc=False)
|
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
|
print s
|
|
|
|
s = H_apply("CAS_S_PT2",do_double_exc=False)
|
|
s.set_perturbation("epstein_nesbet_2x2")
|
|
print s
|
|
|
|
END_SHELL
|
|
|