qp_plugins_scemama/stable/mp2/H_apply.irp.f

use bitmasks
BEGIN_SHELL [ /usr/bin/env python3 ]
from generate_h_apply import *
from perturbation import perturbations

s = H_apply("mp2")
s.set_perturbation("Moller_plesset")
#s.set_perturbation("epstein_nesbet")
print(s)

s = H_apply("mp2_selection")
s.set_selection_pt2("Moller_Plesset")
print(s)
END_SHELL
Add mp2 2019-04-08 10:20:00 +02:00			`use bitmasks`
Added export_integrals 2020-03-23 17:34:43 +01:00			`BEGIN_SHELL [ /usr/bin/env python3 ]`
Add mp2 2019-04-08 10:20:00 +02:00			`from generate_h_apply import *`
			`from perturbation import perturbations`

			`s = H_apply("mp2")`
			`s.set_perturbation("Moller_plesset")`
			`#s.set_perturbation("epstein_nesbet")`
Added export_integrals 2020-03-23 17:34:43 +01:00			`print(s)`
Add mp2 2019-04-08 10:20:00 +02:00
			`s = H_apply("mp2_selection")`
			`s.set_selection_pt2("Moller_Plesset")`
Added export_integrals 2020-03-23 17:34:43 +01:00			`print(s)`
Add mp2 2019-04-08 10:20:00 +02:00			`END_SHELL`