diff --git a/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f b/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f index 860cc825..c66c8985 100644 --- a/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f +++ b/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f @@ -14,6 +14,8 @@ END_DOC integer :: i,j double precision, allocatable :: mo_coef_save(:,:) + + PROVIDE ao_md5 mo_occ level_shift allocate(mo_coef_save(ao_num,mo_tot_num), & Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), &