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https://github.com/LCPQ/quantum_package
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44 lines
873 B
Fortran
44 lines
873 B
Fortran
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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s = H_apply("CAS_SD")
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print s
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s = H_apply("CAS_SD_selected_no_skip")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_skip()
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print s
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s = H_apply("CAS_SD_selected")
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s.set_selection_pt2("epstein_nesbet_2x2")
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print s
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s = H_apply("CAS_SD_PT2")
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s.set_perturbation("epstein_nesbet_2x2")
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print s
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s = H_apply("CAS_S",do_double_exc=False)
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s.unset_double_excitations()
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print s
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s = H_apply("CAS_S_selected_no_skip",do_double_exc=False)
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s.unset_double_excitations()
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_skip()
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print s
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s = H_apply("CAS_S_selected",do_double_exc=False)
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s.unset_double_excitations()
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s.set_selection_pt2("epstein_nesbet_2x2")
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print s
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s = H_apply("CAS_S_PT2",do_double_exc=False)
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s.unset_double_excitations()
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s.set_perturbation("epstein_nesbet_2x2")
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print s
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END_SHELL
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