From 29c0dc2e2fdcb029dd6e04f2cc3288d46db162aa Mon Sep 17 00:00:00 2001 From: ydamour Date: Fri, 13 May 2022 18:50:54 +0200 Subject: [PATCH] fix bug save_wavefunction_general --- src/determinants/determinants.irp.f | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f index d9e1303e..36da8c07 100644 --- a/src/determinants/determinants.irp.f +++ b/src/determinants/determinants.irp.f @@ -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)