quantum_package/plugins/Full_CI/H_apply.irp.f

use bitmasks
BEGIN_SHELL [ /usr/bin/env python2 ]
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
Move into plugins 2015-06-17 18:22:08 +02:00			`use bitmasks`
Python2 2018-05-02 19:52:23 +02:00			`BEGIN_SHELL [ /usr/bin/env python2 ]`
Move into plugins 2015-06-17 18:22:08 +02:00			`from generate_h_apply import *`

Updated lambda MRCC 2016-03-29 14:13:02 +02:00			`s = H_apply("FCI")`
Move into plugins 2015-06-17 18:22:08 +02:00			`s.set_selection_pt2("epstein_nesbet_2x2")`
qdpt test 2017-11-28 17:11:44 +01:00			`#s.set_selection_pt2("qdpt")`
Move into plugins 2015-06-17 18:22:08 +02:00			`print s`

New perturbation theory is working 2016-08-26 18:00:49 +02:00			`s = H_apply("FCI_PT2")`
Move into plugins 2015-06-17 18:22:08 +02:00			`s.set_perturbation("epstein_nesbet_2x2")`
qdpt test 2017-11-28 17:11:44 +01:00			`#s.set_perturbation("qdpt")`
Removed do_pt2_end for do_pt2 2017-06-26 19:12:44 +02:00			`s.unset_openmp()`
Move into plugins 2015-06-17 18:22:08 +02:00			`print s`

Added dummy selection 2016-09-28 21:14:35 +02:00			`s = H_apply("FCI_no_selection")`
			`s.set_selection_pt2("dummy")`
			`print s`

Move into plugins 2015-06-17 18:22:08 +02:00			`s = H_apply("FCI_mono")`
			`s.set_selection_pt2("epstein_nesbet_2x2")`
			`s.unset_double_excitations()`
Distributed PT2 2016-02-19 00:20:28 +01:00			`s.unset_openmp()`
Move into plugins 2015-06-17 18:22:08 +02:00			`print s`



			`END_SHELL`