Merge pull request #241 from kgasperich/patch-4

alpha/beta correction
2018-06-12 15:39:37 -05:00 · 2018-06-12 15:39:37 -05:00 · 318eb9bdae
parent 9d6c22e261 eb8176ee18
commit 318eb9bdae
1 changed files with 1 additions and 1 deletions
--- a/plugins/Hartree_Fock/localize_mos.irp.f
+++ b/plugins/Hartree_Fock/localize_mos.irp.f
@ -21,7 +21,7 @@ program localize_mos
    mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
  print *,  rank

-  if (elec_alpha_num>elec_alpha_num) then
+  if (elec_alpha_num>elec_beta_num) then
    W = 0.d0
    do k=elec_beta_num+1,elec_alpha_num
      do j=1,ao_num