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https://github.com/LCPQ/quantum_package
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42 lines
1.3 KiB
Fortran
42 lines
1.3 KiB
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("mrcc")
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s.data["parameters"] = ", delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
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s.data["declarations"] += """
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integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
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double precision, intent(in) :: delta_ij_(Nstates, Ndet_non_ref, Ndet_ref)
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double precision, intent(in) :: delta_ii_(Nstates, Ndet_ref)
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"""
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s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Nstates,Ndet_non_ref,Ndet_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
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s.data["params_main"] += "delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet_ref, Ndet_non_ref, Nstates
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double precision, intent(in) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
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double precision, intent(in) :: delta_ii_(Nstates,Ndet_ref)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "3072"
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print s
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s = H_apply("mrcc_PT2")
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s.energy = "ci_electronic_energy_dressed"
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s.set_perturbation("epstein_nesbet_2x2")
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s.unset_openmp()
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print s
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s = H_apply("mrcepa_PT2")
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s.energy = "psi_energy"
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s.set_perturbation("epstein_nesbet_2x2")
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s.unset_openmp()
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print s
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END_SHELL
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