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https://github.com/LCPQ/quantum_package
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45 lines
846 B
Fortran
45 lines
846 B
Fortran
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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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s = H_apply("FCI")
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s.set_selection_pt2("epstein_nesbet_2x2")
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print s
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s = H_apply("FCI_PT2")
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s.set_perturbation("epstein_nesbet_2x2")
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print s
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s = H_apply("FCI_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("FCI_mono")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_double_excitations()
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print s
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s = H_apply("select_mono_delta_rho")
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s.unset_double_excitations()
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s.set_selection_pt2("delta_rho_one_point")
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print s
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s = H_apply("pt2_mono_delta_rho")
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s.unset_double_excitations()
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s.set_perturbation("delta_rho_one_point")
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print s
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s = H_apply("select_mono_di_delta_rho")
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s.set_selection_pt2("delta_rho_one_point")
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print s
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s = H_apply("pt2_mono_di_delta_rho")
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s.set_perturbation("delta_rho_one_point")
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print s
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END_SHELL
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