(git:c5411e0)
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local_rho_set | contains the atomic, compensations and core densities and the local parts of the xc terms |
hartree_local | contains the 1, 2 and 3 centers coulomb terms |
requires_mo_derivs | logical, true if dE/dC is required (e.g. OT) |
has_unit_metric | logical, true if the S matrix is considered unity for the SCF |
mo_derivs | the actual derivatives of the total energy wrt to MO coeffs (divided by 2*f_i) |
xas_env | temporary information for xas calculation |
dftb_potential | pair potentials for use with DFTB |
dispersion_env | environment for use with QS dispersion compatibility get (things that you should get from the subsys): |
atomic_kind_set | array with infos about the species (atomic_kinds) present in the system |
particle_set | info on the atoms you simulate, pos,... |
local_particles | which particles ar local to this processor new: |
local_molecules | which molecules are local to this processor |
molecule_kind_set | description of the molecule kinds |
molecule_set | all the molecule description |
rtp | all data needed for real time propagation |
x | contains data used in Hartree-Fock-Exchange calculations |
task_list | the list of tasks used in collocate and integrate |
task_list_soft | the list of tasks used in collocate and integrate in case of soft basis functions |
mo_loc_history | if a history of localized wfn is kept, they are stored here. |
molecular_scf_guess_env | contains inforamation about and results of claculations on separate molecules |
Definition at line 215 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::qmmm |
Definition at line 216 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::qmmm_periodic |
Definition at line 216 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::requires_mo_derivs |
Definition at line 217 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::requires_matrix_vxc |
Definition at line 218 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::has_unit_metric |
Definition at line 219 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::run_rtp |
Definition at line 220 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::linres_run |
Definition at line 221 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::calc_image_preconditioner |
Definition at line 222 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::do_transport |
Definition at line 223 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::single_point_run |
Definition at line 224 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::given_embed_pot |
Definition at line 225 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::energy_correction |
Definition at line 226 of file qs_environment_types.F.
real(kind=dp) qs_environment_types::qs_environment_type::sim_time |
Definition at line 227 of file qs_environment_types.F.
real(kind=dp) qs_environment_types::qs_environment_type::start_time |
Definition at line 228 of file qs_environment_types.F.
real(kind=dp) qs_environment_types::qs_environment_type::target_time |
Definition at line 228 of file qs_environment_types.F.
real(kind=dp), dimension(:, :), pointer qs_environment_types::qs_environment_type::image_matrix |
Definition at line 229 of file qs_environment_types.F.
real(kind=dp), dimension(:), pointer qs_environment_types::qs_environment_type::image_coeff |
Definition at line 230 of file qs_environment_types.F.
integer, dimension(:), pointer qs_environment_types::qs_environment_type::ipiv |
Definition at line 231 of file qs_environment_types.F.
integer qs_environment_types::qs_environment_type::sim_step |
Definition at line 232 of file qs_environment_types.F.
type(ls_scf_env_type), pointer qs_environment_types::qs_environment_type::ls_scf_env |
Definition at line 233 of file qs_environment_types.F.
type(almo_scf_env_type), pointer qs_environment_types::qs_environment_type::almo_scf_env |
Definition at line 234 of file qs_environment_types.F.
type(transport_env_type), pointer qs_environment_types::qs_environment_type::transport_env |
Definition at line 235 of file qs_environment_types.F.
type(cell_type), pointer qs_environment_types::qs_environment_type::super_cell |
Definition at line 236 of file qs_environment_types.F.
type(mo_set_type), dimension(:), pointer qs_environment_types::qs_environment_type::mos |
Definition at line 237 of file qs_environment_types.F.
type(cp_fm_type), dimension(:), pointer qs_environment_types::qs_environment_type::mo_loc_history |
Definition at line 238 of file qs_environment_types.F.
type(dbcsr_p_type), dimension(:), pointer qs_environment_types::qs_environment_type::mo_derivs |
Definition at line 239 of file qs_environment_types.F.
type(scf_control_type), pointer qs_environment_types::qs_environment_type::scf_control |
Definition at line 240 of file qs_environment_types.F.
type(rel_control_type), pointer qs_environment_types::qs_environment_type::rel_control |
Definition at line 241 of file qs_environment_types.F.
type(qs_rho_type), pointer qs_environment_types::qs_environment_type::rho_external |
Definition at line 243 of file qs_environment_types.F.
type(pw_r3d_rs_type), pointer qs_environment_types::qs_environment_type::external_vxc |
Definition at line 244 of file qs_environment_types.F.
type(pw_r3d_rs_type), pointer qs_environment_types::qs_environment_type::mask |
Definition at line 245 of file qs_environment_types.F.
type(qs_charges_type), pointer qs_environment_types::qs_environment_type::qs_charges |
Definition at line 246 of file qs_environment_types.F.
type(qs_ks_env_type), pointer qs_environment_types::qs_environment_type::ks_env |
Definition at line 247 of file qs_environment_types.F.
type(qs_ks_qmmm_env_type), pointer qs_environment_types::qs_environment_type::ks_qmmm_env |
Definition at line 248 of file qs_environment_types.F.
type(qmmm_env_qm_type), pointer qs_environment_types::qs_environment_type::qmmm_env_qm |
Definition at line 249 of file qs_environment_types.F.
type(qs_wf_history_type), pointer qs_environment_types::qs_environment_type::wf_history |
Definition at line 250 of file qs_environment_types.F.
type(qs_scf_env_type), pointer qs_environment_types::qs_environment_type::scf_env |
Definition at line 251 of file qs_environment_types.F.
type(qs_matrix_pools_type), pointer qs_environment_types::qs_environment_type::mpools |
Definition at line 252 of file qs_environment_types.F.
type(oce_matrix_type), pointer qs_environment_types::qs_environment_type::oce |
Definition at line 253 of file qs_environment_types.F.
type(local_rho_type), pointer qs_environment_types::qs_environment_type::local_rho_set |
Definition at line 254 of file qs_environment_types.F.
type(hartree_local_type), pointer qs_environment_types::qs_environment_type::hartree_local |
Definition at line 255 of file qs_environment_types.F.
type(section_vals_type), pointer qs_environment_types::qs_environment_type::input |
Definition at line 256 of file qs_environment_types.F.
type(linres_control_type), pointer qs_environment_types::qs_environment_type::linres_control |
Definition at line 257 of file qs_environment_types.F.
type(xas_environment_type), pointer qs_environment_types::qs_environment_type::xas_env |
Definition at line 258 of file qs_environment_types.F.
type(cp_ddapc_type), pointer qs_environment_types::qs_environment_type::cp_ddapc_env |
Definition at line 259 of file qs_environment_types.F.
type(cp_ddapc_ewald_type), pointer qs_environment_types::qs_environment_type::cp_ddapc_ewald |
Definition at line 260 of file qs_environment_types.F.
real(kind=dp), dimension(:, :), pointer qs_environment_types::qs_environment_type::outer_scf_history |
Definition at line 261 of file qs_environment_types.F.
integer qs_environment_types::qs_environment_type::outer_scf_ihistory |
Definition at line 262 of file qs_environment_types.F.
real(kind=dp), dimension(:, :), pointer qs_environment_types::qs_environment_type::gradient_history |
Definition at line 263 of file qs_environment_types.F.
real(kind=dp), dimension(:, :), pointer qs_environment_types::qs_environment_type::variable_history |
Definition at line 263 of file qs_environment_types.F.
type(hfx_type), dimension(:, :), pointer qs_environment_types::qs_environment_type::x_data |
Definition at line 265 of file qs_environment_types.F.
type(et_coupling_type), pointer qs_environment_types::qs_environment_type::et_coupling |
Definition at line 266 of file qs_environment_types.F.
type(qs_dftb_pairpot_type), dimension(:, :), pointer qs_environment_types::qs_environment_type::dftb_potential |
Definition at line 267 of file qs_environment_types.F.
type(admm_type), pointer qs_environment_types::qs_environment_type::admm_env |
Definition at line 268 of file qs_environment_types.F.
type(active_space_type), pointer qs_environment_types::qs_environment_type::active_space |
Definition at line 269 of file qs_environment_types.F.
type(lri_environment_type), pointer qs_environment_types::qs_environment_type::lri_env |
Definition at line 271 of file qs_environment_types.F.
type(lri_density_type), pointer qs_environment_types::qs_environment_type::lri_density |
Definition at line 272 of file qs_environment_types.F.
type(energy_correction_type), pointer qs_environment_types::qs_environment_type::ec_env |
Definition at line 274 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::excited_state |
Definition at line 276 of file qs_environment_types.F.
type(excited_energy_type), pointer qs_environment_types::qs_environment_type::exstate_env |
Definition at line 277 of file qs_environment_types.F.
type(qs_dispersion_type), pointer qs_environment_types::qs_environment_type::dispersion_env |
Definition at line 279 of file qs_environment_types.F.
type(qs_gcp_type), pointer qs_environment_types::qs_environment_type::gcp_env |
Definition at line 281 of file qs_environment_types.F.
type(ewald_environment_type), pointer qs_environment_types::qs_environment_type::ewald_env |
Definition at line 283 of file qs_environment_types.F.
type(ewald_pw_type), pointer qs_environment_types::qs_environment_type::ewald_pw |
Definition at line 284 of file qs_environment_types.F.
type(se_taper_type), pointer qs_environment_types::qs_environment_type::se_taper |
Definition at line 286 of file qs_environment_types.F.
type(semi_empirical_si_type), pointer qs_environment_types::qs_environment_type::se_store_int_env |
Definition at line 287 of file qs_environment_types.F.
type(nddo_mpole_type), pointer qs_environment_types::qs_environment_type::se_nddo_mpole |
Definition at line 288 of file qs_environment_types.F.
type(fist_nonbond_env_type), pointer qs_environment_types::qs_environment_type::se_nonbond_env |
Definition at line 289 of file qs_environment_types.F.
type(rt_prop_type), pointer qs_environment_types::qs_environment_type::rtp |
Definition at line 290 of file qs_environment_types.F.
type(efield_berry_type), pointer qs_environment_types::qs_environment_type::efield |
Definition at line 291 of file qs_environment_types.F.
real(kind=dp) qs_environment_types::qs_environment_type::broyden_adaptive_sigma |
Definition at line 293 of file qs_environment_types.F.
type(mp2_type), pointer qs_environment_types::qs_environment_type::mp2_env => NULL() |
Definition at line 294 of file qs_environment_types.F.
type(post_scf_bandstructure_type), pointer qs_environment_types::qs_environment_type::bs_env => NULL() |
Definition at line 295 of file qs_environment_types.F.
type(kg_environment_type), pointer qs_environment_types::qs_environment_type::kg_env |
Definition at line 296 of file qs_environment_types.F.
type(wannier_centres_type), dimension(:), pointer qs_environment_types::qs_environment_type::wanniercentres => NULL() |
Definition at line 297 of file qs_environment_types.F.
type(molecular_scf_guess_env_type), pointer qs_environment_types::qs_environment_type::molecular_scf_guess_env => NULL() |
Definition at line 298 of file qs_environment_types.F.
type(qs_rho_p_type), dimension(:), pointer qs_environment_types::qs_environment_type::subsys_dens |
Definition at line 300 of file qs_environment_types.F.
type(pw_r3d_rs_type), pointer qs_environment_types::qs_environment_type::embed_pot |
Definition at line 302 of file qs_environment_types.F.
type(pw_r3d_rs_type), pointer qs_environment_types::qs_environment_type::spin_embed_pot |
Definition at line 303 of file qs_environment_types.F.
type(polar_env_type), pointer qs_environment_types::qs_environment_type::polar_env |
Definition at line 305 of file qs_environment_types.F.
real(kind=dp), dimension(:), pointer qs_environment_types::qs_environment_type::rhs => NULL() |
Definition at line 307 of file qs_environment_types.F.
real(kind=dp) qs_environment_types::qs_environment_type::total_zeff_corr |
Definition at line 308 of file qs_environment_types.F.
real(kind=dp) qs_environment_types::qs_environment_type::surface_dipole_moment |
Definition at line 308 of file qs_environment_types.F.
logical qs_environment_types::qs_environment_type::surface_dipole_switch_off |
Definition at line 309 of file qs_environment_types.F.
type(mo_set_type), dimension(:), pointer qs_environment_types::qs_environment_type::mos_last_converged |
Definition at line 310 of file qs_environment_types.F.