quantum_package/plugins/CID_SC2_selected/H_apply.irp.f

use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
from perturbation import perturbations

s = H_apply("PT2",SingleRef=True,do_mono_exc=False,do_double_exc=True)
s.set_perturbation("epstein_nesbet_sc2_projected")
print s
END_SHELL
add CID, CID_selected, CID_SC2_selected, just for fun ... 2014-06-11 00:44:07 +02:00			`use bitmasks`
			`BEGIN_SHELL [ /usr/bin/env python ]`
			`from generate_h_apply import *`
			`from perturbation import perturbations`

Put do_mono/diexcitations in generate_h_apply.py 2014-06-20 15:23:04 +02:00			`s = H_apply("PT2",SingleRef=True,do_mono_exc=False,do_double_exc=True)`
add CID, CID_selected, CID_SC2_selected, just for fun ... 2014-06-11 00:44:07 +02:00			`s.set_perturbation("epstein_nesbet_sc2_projected")`
			`print s`
			`END_SHELL`