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Merge pull request #205 from Ydrnan/qp2_dev

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fix bug save_wavefunction_general
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Anthony Scemama 2022-05-13 19:10:49 +02:00 committed by GitHub
commit 35627a6c22
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1 changed files with 2 additions and 1 deletions
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src/determinants/determinants.irp.f
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@ -503,11 +503,12 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
integer :: i,j,k, ndet_qp_edit
if (mpi_master) then
ndet_qp_edit = min(ndet,10000)
call ezfio_set_determinants_N_int(N_int)
call ezfio_set_determinants_bit_kind(bit_kind)
call ezfio_set_determinants_N_det(ndet)
call ezfio_set_determinants_N_det_qp_edit(min(ndet,10000))
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
call ezfio_set_determinants_n_states(nstates)
call ezfio_set_determinants_mo_label(mo_label)