2015-06-17 18:22:08 +02:00
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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2016-03-29 14:13:02 +02:00
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s = H_apply("FCI")
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2015-06-17 18:22:08 +02:00
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s.set_selection_pt2("epstein_nesbet_2x2")
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2017-11-28 17:11:44 +01:00
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#s.set_selection_pt2("qdpt")
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2017-06-26 19:12:44 +02:00
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s.unset_skip()
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2015-06-17 18:22:08 +02:00
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print s
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2016-08-26 18:00:49 +02:00
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s = H_apply("FCI_PT2")
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2015-06-17 18:22:08 +02:00
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s.set_perturbation("epstein_nesbet_2x2")
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2017-11-28 17:11:44 +01:00
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#s.set_perturbation("qdpt")
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2015-06-17 18:22:08 +02:00
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s.unset_skip()
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2017-06-26 19:12:44 +02:00
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s.unset_openmp()
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2015-06-17 18:22:08 +02:00
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print s
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2016-09-28 21:14:35 +02:00
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s = H_apply("FCI_no_selection")
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s.set_selection_pt2("dummy")
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s.unset_skip()
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print s
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2015-06-17 18:22:08 +02:00
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s = H_apply("FCI_mono")
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s.set_selection_pt2("epstein_nesbet_2x2")
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2017-06-26 19:12:44 +02:00
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s.unset_skip()
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2015-06-17 18:22:08 +02:00
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s.unset_double_excitations()
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2016-02-19 00:20:28 +01:00
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s.unset_openmp()
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2015-06-17 18:22:08 +02:00
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print s
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END_SHELL
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