diff --git a/src/davidson/print_e_components.irp.f b/src/davidson/print_e_components.irp.f index 920daa18..9c3caf23 100644 --- a/src/davidson/print_e_components.irp.f +++ b/src/davidson/print_e_components.irp.f @@ -5,6 +5,7 @@ subroutine print_energy_components() END_DOC integer, save :: ifirst = 0 double precision :: Vee, Ven, Vnn, Vecp, T, f + complex*16 :: fc integer :: i,j,k Vnn = nuclear_repulsion @@ -21,10 +22,10 @@ subroutine print_energy_components() if (is_complex) then do j=1,mo_num do i=1,mo_num - f = one_e_dm_mo_alpha_complex(i,j,k) + one_e_dm_mo_beta_complex(i,j,k) - Ven = Ven + dble(f * mo_integrals_n_e_complex(j,i)) - Vecp = Vecp + dble(f * mo_pseudo_integrals_complex(j,i)) - T = T + dble(f * mo_kinetic_integrals_complex(j,i)) + fc = one_e_dm_mo_alpha_complex(i,j,k) + one_e_dm_mo_beta_complex(i,j,k) + Ven = Ven + dble(fc * mo_integrals_n_e_complex(j,i)) + Vecp = Vecp + dble(fc * mo_pseudo_integrals_complex(j,i)) + T = T + dble(fc * mo_kinetic_integrals_complex(j,i)) enddo enddo else diff --git a/src/mo_two_e_ints/integrals_3_index.irp.f b/src/mo_two_e_ints/integrals_3_index.irp.f index 811ae493..983e2642 100644 --- a/src/mo_two_e_ints/integrals_3_index.irp.f +++ b/src/mo_two_e_ints/integrals_3_index.irp.f @@ -45,10 +45,10 @@ END_PROVIDER do j = 1, mo_num l = j integral = get_two_e_integral_complex(i,j,k,l,mo_integrals_map,mo_integrals_map_2) - big_array_coulomb_integrals(j,i,k) = integral + big_array_coulomb_integrals_complex(j,i,k) = integral l = j integral = get_two_e_integral_complex(i,j,l,k,mo_integrals_map,mo_integrals_map_2) - big_array_exchange_integrals(j,i,k) = integral + big_array_exchange_integrals_complex(j,i,k) = integral enddo enddo enddo