Merge pull request #126 from scemama/master

Level shift was deactivated
2016-01-19 08:06:23 -06:00 · 2016-01-19 08:06:23 -06:00 · 91dd73d115
parent 8d7de4d78f 824c539800
commit 91dd73d115
1 changed files with 5 additions and 5 deletions
--- a/plugins/Hartree_Fock/diagonalize_fock.irp.f
+++ b/plugins/Hartree_Fock/diagonalize_fock.irp.f
@ -71,8 +71,12 @@
       

       ! Insert level shift here
+       do i = elec_beta_num+1, elec_alpha_num
+         F(i,i) += 0.5d0*level_shift
+       enddo
+
       do i = elec_alpha_num+1, mo_tot_num
-         Fock_matrix_mo(i,i) += level_shift
+         F(i,i) += level_shift
       enddo

       n = mo_tot_num
@ -111,10 +115,6 @@
         0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
       deallocate(work, iwork, F)

-       ! Remove level shift 
-       do i = elec_alpha_num+1, mo_tot_num
-         Fock_matrix_mo(i,i) -= level_shift
-       enddo

 !  endif