(git:c5411e0)
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Data Fields | |
real(kind=dp) | core = 0.0_dp |
real(kind=dp) | core_overlap = 0.0_dp |
real(kind=dp) | core_overlap0 = 0.0_dp |
real(kind=dp) | core_self = 0.0_dp |
real(kind=dp) | repulsive = 0.0_dp |
real(kind=dp) | dispersion = 0.0_dp |
real(kind=dp) | gcp = 0.0_dp |
real(kind=dp) | ex = 0.0_dp |
real(kind=dp) | exc = 0.0_dp |
real(kind=dp) | exc_aux_fit = 0.0_dp |
real(kind=dp) | exc1 = 0.0_dp |
real(kind=dp) | exc1_aux_fit = 0.0_dp |
real(kind=dp) | hartree = 0.0_dp |
real(kind=dp) | hartree_1c = 0.0_dp |
real(kind=dp) | e_hartree = 0.0_dp |
real(kind=dp) | image_charge = 0.0_dp |
real(kind=dp) | qmmm_el = 0.0_dp |
real(kind=dp) | qmmm_nu = 0.0_dp |
real(kind=dp) | mulliken = 0.0_dp |
real(kind=dp) | cdft = 0.0_dp |
real(kind=dp) | ee = 0.0_dp |
real(kind=dp) | ee_core = 0.0_dp |
real(kind=dp) | efield = 0.0_dp |
real(kind=dp) | efield_core = 0.0_dp |
real(kind=dp) | s2_restraint = 0.0_dp |
real(kind=dp) | dft_plus_u = 0.0_dp |
real(kind=dp) | sccs_hartree = 0.0_dp |
real(kind=dp) | sccs_pol = 0.0_dp |
real(kind=dp) | sccs_cav = 0.0_dp |
real(kind=dp) | sccs_dis = 0.0_dp |
real(kind=dp) | sccs_rep = 0.0_dp |
real(kind=dp) | sccs_sol = 0.0_dp |
real(kind=dp) | kts = 0.0_dp |
real(kind=dp) | efermi = 0.0_dp |
real(kind=dp) | dftb3 = 0.0_dp |
real(kind=dp) | nonscf_correction = 0.0_dp |
real(kind=dp) | mp2 = 0.0_dp |
real(kind=dp) | singles_corr = 0.0_dp |
real(kind=dp) | excited_state = 0.0_dp |
real(kind=dp) | total = 0.0_dp |
real(kind=dp) | tot_old = 0.0_dp |
real(kind=dp) | kinetic = 0.0_dp |
real(kind=dp) | s_square = 0.0_dp |
real(kind=dp) | surf_dipole = 0.0_dp |
real(kind=dp) | embed_corr = 0.0_dp |
real(kind=dp) | xtb_xb_inter = 0.0_dp |
real(kind=dp) | xtb_nonbonded |
real(kind=dp), dimension(:), pointer | ddapc_restraint |
Definition at line 25 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::core = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::core_overlap = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::core_overlap0 = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::core_self = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::repulsive = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::dispersion = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::gcp = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::ex = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::exc = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::exc_aux_fit = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::exc1 = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::exc1_aux_fit = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::hartree = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::hartree_1c = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::e_hartree = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::image_charge = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::qmmm_el = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::qmmm_nu = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::mulliken = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::cdft = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::ee = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::ee_core = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::efield = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::efield_core = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::s2_restraint = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::dft_plus_u = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::sccs_hartree = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::sccs_pol = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::sccs_cav = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::sccs_dis = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::sccs_rep = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::sccs_sol = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::kts = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::efermi = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::dftb3 = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::nonscf_correction = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::mp2 = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::singles_corr = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::excited_state = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::total = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::tot_old = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::kinetic = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::s_square = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::surf_dipole = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::embed_corr = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::xtb_xb_inter = 0.0_dp |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp) qs_energy_types::qs_energy_type::xtb_nonbonded |
Definition at line 26 of file qs_energy_types.F.
real(kind=dp), dimension(:), pointer qs_energy_types::qs_energy_type::ddapc_restraint |
Definition at line 78 of file qs_energy_types.F.