SCF

2018-01-10 16:54:12 +01:00 · 2018-01-10 16:54:12 +01:00 · 09ec85f5e9
parent 5e54333e0f
commit 09ec85f5e9
1 changed files with 2 additions and 0 deletions
--- 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),                 &