LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 14:03:37 +01:00
Code Releases Activity

fix bug save_wavefunction_general

Browse Source
This commit is contained in:
Yann Damour 2022-05-13 18:50:54 +02:00
parent 5c26322e86
commit 29c0dc2e2f
1 changed files with 2 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/determinants/determinants.irp.f
View File

@ -503,11 +503,12 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
integer :: i,j,k, ndet_qp_edit integer :: i,j,k, ndet_qp_edit
if (mpi_master) then if (mpi_master) then
ndet_qp_edit = min(ndet,10000)
call ezfio_set_determinants_N_int(N_int) call ezfio_set_determinants_N_int(N_int)
call ezfio_set_determinants_bit_kind(bit_kind) call ezfio_set_determinants_bit_kind(bit_kind)
call ezfio_set_determinants_N_det(ndet) 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_n_states(nstates)
call ezfio_set_determinants_mo_label(mo_label) call ezfio_set_determinants_mo_label(mo_label)