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bug fixed by peter
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ocaml/.gitignore
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ocaml/.gitignore
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@ -21,6 +21,7 @@ Input_nuclei.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_scf_utils.ml
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Input_two_body_dm.ml
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qp_create_ezfio
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qp_create_ezfio.native
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qp_edit
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@ -19,12 +19,18 @@ subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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! hole
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k = shiftr(i_hole-1,bit_kind_shift)+1
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j = i_hole-shiftl(k-1,bit_kind_shift)-1
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key_in(k,ispin) = ibclr(key_in(k,ispin),j)
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! check whether position j is occupied
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if (ibits(key_in(k,ispin),j,1).eq.1) then
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key_in(k,ispin) = ibclr(key_in(k,ispin),j)
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else
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i_ok= -1
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end if
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! particle
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k = shiftr(i_particle-1,bit_kind_shift)+1
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j = i_particle-shiftl(k-1,bit_kind_shift)-1
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key_in(k,ispin) = ibset(key_in(k,ispin),j)
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integer :: n_elec_tmp
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n_elec_tmp = 0
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do i = 1, N_int
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