diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f index 740640c3..0422a502 100644 --- a/src/davidson/diagonalize_ci.irp.f +++ b/src/davidson/diagonalize_ci.irp.f @@ -313,7 +313,7 @@ END_PROVIDER H_prime(j,j) = H_prime(j,j) + alpha*(s_z2_sz - expected_s2) enddo call lapack_diag_complex(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det) - ci_electronic_energy_complex(:) = (0.d0,0.d0) + ci_electronic_energy_complex(:) = 0.d0 i_state = 0 allocate (s2_eigvalues(N_det)) allocate(index_good_state_array(N_det),good_state_array(N_det)) diff --git a/src/determinants/density_matrix_cplx.irp.f b/src/determinants/density_matrix_cplx.irp.f index 18bae7db..e7b08604 100644 --- a/src/determinants/density_matrix_cplx.irp.f +++ b/src/determinants/density_matrix_cplx.irp.f @@ -290,8 +290,8 @@ END_PROVIDER integer :: i,j,k,l complex*16 :: mo_alpha,mo_beta - one_e_dm_ao_alpha = (0.d0,0.d0) - one_e_dm_ao_beta = (0.d0,0.d0) + one_e_dm_ao_alpha_complex = (0.d0,0.d0) + one_e_dm_ao_beta_complex = (0.d0,0.d0) do k = 1, ao_num do l = 1, ao_num do i = 1, mo_num diff --git a/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f b/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f index 3196c1ad..4d513c2f 100644 --- a/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f +++ b/src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f @@ -28,7 +28,7 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_n_e_ints_cplx, (mo_num,mo_num)] integer :: i1,j1,i,j complex*16 :: c_i1,c_j1 - ao_ortho_lowdin_nucl_elec_integrals = (0.d0,0.d0) + ao_ortho_lowdin_n_e_ints_cplx = (0.d0,0.d0) !$OMP PARALLEL DO DEFAULT(none) & !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) & !$OMP SHARED(mo_num,ao_num,ao_ortho_lowdin_coef_complex, &