diff --git a/src/mo_two_e_erf_ints/core_quantities_erf.irp.f b/src/mo_two_e_erf_ints/core_quantities_erf.irp.f index 3cd68205..43d77904 100644 --- a/src/mo_two_e_erf_ints/core_quantities_erf.irp.f +++ b/src/mo_two_e_erf_ints/core_quantities_erf.irp.f @@ -7,7 +7,7 @@ BEGIN_PROVIDER [double precision, core_energy_erf] core_energy_erf = 0.d0 do i = 1, n_core_orb j = list_core(i) - core_energy_erf += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_int_erf_jj(j,j) + core_energy_erf += mo_two_e_int_erf_jj(j,j) do k = i+1, n_core_orb l = list_core(k) core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l)) diff --git a/src/tools/print_dipole.irp.f b/src/tools/print_dipole.irp.f new file mode 100644 index 00000000..8351308e --- /dev/null +++ b/src/tools/print_dipole.irp.f @@ -0,0 +1,5 @@ +program print_dipole + implicit none + call print_z_dipole_moment_only + +end diff --git a/src/tools/print_var_energy.irp.f b/src/tools/print_var_energy.irp.f new file mode 100644 index 00000000..bab57d8c --- /dev/null +++ b/src/tools/print_var_energy.irp.f @@ -0,0 +1,11 @@ +program print_var_energy + implicit none + read_wf = .True. + touch read_wf + call routine +end + +subroutine routine + implicit none + print*,'psi_energy = ',psi_energy +end