LCPQ/qp2
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bug fixed by peter

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eginer 2019-02-18 15:11:17 +01:00
parent 1e35816a61
commit ee20f8ede1
2 changed files with 8 additions and 1 deletions
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1
ocaml/.gitignore vendored
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@ -21,6 +21,7 @@ Input_nuclei.ml
Input_perturbation.ml Input_perturbation.ml
Input_pseudo.ml Input_pseudo.ml
Input_scf_utils.ml Input_scf_utils.ml
Input_two_body_dm.ml
qp_create_ezfio qp_create_ezfio
qp_create_ezfio.native qp_create_ezfio.native
qp_edit qp_edit

8
src/determinants/create_excitations.irp.f
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@ -19,12 +19,18 @@ subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok)
! hole ! hole
k = shiftr(i_hole-1,bit_kind_shift)+1 k = shiftr(i_hole-1,bit_kind_shift)+1
j = i_hole-shiftl(k-1,bit_kind_shift)-1 j = i_hole-shiftl(k-1,bit_kind_shift)-1
key_in(k,ispin) = ibclr(key_in(k,ispin),j) ! check whether position j is occupied
if (ibits(key_in(k,ispin),j,1).eq.1) then
key_in(k,ispin) = ibclr(key_in(k,ispin),j)
else
i_ok= -1
end if
! particle ! particle
k = shiftr(i_particle-1,bit_kind_shift)+1 k = shiftr(i_particle-1,bit_kind_shift)+1
j = i_particle-shiftl(k-1,bit_kind_shift)-1 j = i_particle-shiftl(k-1,bit_kind_shift)-1
key_in(k,ispin) = ibset(key_in(k,ispin),j) key_in(k,ispin) = ibset(key_in(k,ispin),j)
integer :: n_elec_tmp integer :: n_elec_tmp
n_elec_tmp = 0 n_elec_tmp = 0
do i = 1, N_int do i = 1, N_int