Merge pull request #20 from QuantumPackage/master

Bug fix
2024-12-21 11:03:29 +01:00 · 2019-03-08 16:59:54 +01:00 · 2019-03-08 16:59:54 +01:00 · cab5c018cb
commit cab5c018cb
parent be902c6636 f1bafe47c0
2 changed files with 2 additions and 2 deletions
--- a/src/determinants/psi_energy_mono_elec.irp.f
+++ b/src/determinants/psi_energy_mono_elec.irp.f
@ -18,8 +18,8 @@
   enddo
  enddo
 double precision :: accu
- accu = 0.d0
 do i = 1, N_states
+  accu = 0.d0
  do j = 1, mo_num
   accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i)
  enddo
--- a/src/dft_utils_one_e/one_e_energy_dft.irp.f
+++ b/src/dft_utils_one_e/one_e_energy_dft.irp.f
@ -17,8 +17,8 @@
   enddo
  enddo
 enddo
- accu = 0.d0
 do i = 1, N_states
+  accu = 0.d0
  do j = 1, mo_num
   accu += one_e_dm_mo_alpha_for_dft(j,j,i) + one_e_dm_mo_beta_for_dft(j,j,i)
  enddo