From adbb78a5ffab4445a1e892e8c2e0d4a8d76b9387 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Barth=C3=A9l=C3=A9my=20Pradines?= Date: Fri, 8 Mar 2019 16:14:43 +0100 Subject: [PATCH] fixed h_core energy for multistate --- src/determinants/psi_energy_mono_elec.irp.f | 2 +- src/dft_utils_one_e/one_e_energy_dft.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/determinants/psi_energy_mono_elec.irp.f b/src/determinants/psi_energy_mono_elec.irp.f index d4334c0b..74e69160 100644 --- 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 diff --git a/src/dft_utils_one_e/one_e_energy_dft.irp.f b/src/dft_utils_one_e/one_e_energy_dft.irp.f index 2c01aa24..1fc4d453 100644 --- 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