diff --git a/src/qs_energy_utils.F b/src/qs_energy_utils.F index eb866c73a2..87c2c92039 100644 --- a/src/qs_energy_utils.F +++ b/src/qs_energy_utils.F @@ -258,6 +258,7 @@ CONTAINS .NOT. dft_control%qs_control%dftb) THEN CALL get_qs_env(qs_env=qs_env, natom=natom) ALLOCATE (atcore(natom)) + atcore = 0.0_dp ALLOCATE (core_mat(1)) ALLOCATE (core_mat(1)%matrix) CALL dbcsr_create(core_mat(1)%matrix, template=matrix_h(1)%matrix)