(git:c5411e0)
|
Data Fields | |
integer | method_id = 0 |
real(kind=dp) | eps_core_charge = 0.0_dp |
real(kind=dp) | eps_kg_orb = 0.0_dp |
real(kind=dp) | eps_pgf_orb = 0.0_dp |
real(kind=dp) | eps_ppl = 0.0_dp |
real(kind=dp) | eps_ppnl = 0.0_dp |
real(kind=dp) | eps_rho_gspace = 0.0_dp |
real(kind=dp) | eps_rho_rspace = 0.0_dp |
real(kind=dp) | eps_filter_matrix = 0.0_dp |
real(kind=dp) | eps_gvg_rspace = 0.0_dp |
real(kind=dp) | progression_factor = 0.0_dp |
real(kind=dp) | relative_cutoff = 0.0_dp |
logical | do_almo_scf = .FALSE. |
logical | do_ls_scf = .FALSE. |
logical | do_kg = .FALSE. |
logical | commensurate_mgrids = .FALSE. |
logical | realspace_mgrids = .FALSE. |
logical | gapw = .FALSE. |
logical | gapw_xc = .FALSE. |
logical | gpw = .FALSE. |
logical | pao = .FALSE. |
logical | lrigpw = .FALSE. |
logical | rigpw = .FALSE. |
logical | lri_optbas = .FALSE. |
logical | ofgpw = .FALSE. |
logical | dftb = .FALSE. |
logical | xtb = .FALSE. |
logical | semi_empirical = .FALSE. |
logical | mulliken_restraint = .FALSE. |
logical | ddapc_restraint = .FALSE. |
logical | ddapc_restraint_is_spin = .FALSE. |
logical | ddapc_explicit_potential = .FALSE. |
logical | cdft = .FALSE. |
logical | et_coupling_calc = .FALSE. |
logical | s2_restraint = .FALSE. |
integer | do_ppl_method = 0 |
integer | wf_interpolation_method_nr = 0 |
integer | wf_extrapolation_order = 0 |
integer | periodicity = 0 |
real(kind=dp) | pairlist_radius = 0.0_dp |
real(kind=dp) | cutoff = 0.0_dp |
real(kind=dp), dimension(:), pointer | e_cutoff => NULL() |
type(mulliken_restraint_type), pointer | mulliken_restraint_control => NULL() |
type(ddapc_restraint_type), dimension(:), pointer | ddapc_restraint_control => NULL() |
type(cdft_control_type), pointer | cdft_control => NULL() |
type(s2_restraint_type), pointer | s2_restraint_control => NULL() |
type(dftb_control_type), pointer | dftb_control => NULL() |
type(xtb_control_type), pointer | xtb_control => NULL() |
type(semi_empirical_control_type), pointer | se_control => NULL() |
type(gapw_control_type), pointer | gapw_control => NULL() |
type(pw_grid_option) | pw_grid_opt = pw_grid_option() |
logical | skip_load_balance_distributed = .FALSE. |
logical | ref_embed_subsys = .FALSE. |
logical | cluster_embed_subsys = .FALSE. |
logical | high_level_embed_subsys = .FALSE. |
logical | dfet_embedded = .FALSE. |
logical | dmfet_embedded = .FALSE. |
Definition at line 325 of file cp_control_types.F.
integer cp_control_types::qs_control_type::method_id = 0 |
Definition at line 326 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::eps_core_charge = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::eps_kg_orb = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::eps_pgf_orb = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::eps_ppl = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::eps_ppnl = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::eps_rho_gspace = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::eps_rho_rspace = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::eps_filter_matrix = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::eps_gvg_rspace = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::progression_factor = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::relative_cutoff = 0.0_dp |
Definition at line 327 of file cp_control_types.F.
logical cp_control_types::qs_control_type::do_almo_scf = .FALSE. |
Definition at line 338 of file cp_control_types.F.
logical cp_control_types::qs_control_type::do_ls_scf = .FALSE. |
Definition at line 339 of file cp_control_types.F.
logical cp_control_types::qs_control_type::do_kg = .FALSE. |
Definition at line 340 of file cp_control_types.F.
logical cp_control_types::qs_control_type::commensurate_mgrids = .FALSE. |
Definition at line 341 of file cp_control_types.F.
logical cp_control_types::qs_control_type::realspace_mgrids = .FALSE. |
Definition at line 342 of file cp_control_types.F.
logical cp_control_types::qs_control_type::gapw = .FALSE. |
Definition at line 343 of file cp_control_types.F.
logical cp_control_types::qs_control_type::gapw_xc = .FALSE. |
Definition at line 343 of file cp_control_types.F.
logical cp_control_types::qs_control_type::gpw = .FALSE. |
Definition at line 343 of file cp_control_types.F.
logical cp_control_types::qs_control_type::pao = .FALSE. |
Definition at line 343 of file cp_control_types.F.
logical cp_control_types::qs_control_type::lrigpw = .FALSE. |
Definition at line 344 of file cp_control_types.F.
logical cp_control_types::qs_control_type::rigpw = .FALSE. |
Definition at line 344 of file cp_control_types.F.
logical cp_control_types::qs_control_type::lri_optbas = .FALSE. |
Definition at line 345 of file cp_control_types.F.
logical cp_control_types::qs_control_type::ofgpw = .FALSE. |
Definition at line 346 of file cp_control_types.F.
logical cp_control_types::qs_control_type::dftb = .FALSE. |
Definition at line 347 of file cp_control_types.F.
logical cp_control_types::qs_control_type::xtb = .FALSE. |
Definition at line 348 of file cp_control_types.F.
logical cp_control_types::qs_control_type::semi_empirical = .FALSE. |
Definition at line 349 of file cp_control_types.F.
logical cp_control_types::qs_control_type::mulliken_restraint = .FALSE. |
Definition at line 350 of file cp_control_types.F.
logical cp_control_types::qs_control_type::ddapc_restraint = .FALSE. |
Definition at line 351 of file cp_control_types.F.
logical cp_control_types::qs_control_type::ddapc_restraint_is_spin = .FALSE. |
Definition at line 352 of file cp_control_types.F.
logical cp_control_types::qs_control_type::ddapc_explicit_potential = .FALSE. |
Definition at line 353 of file cp_control_types.F.
logical cp_control_types::qs_control_type::cdft = .FALSE. |
Definition at line 354 of file cp_control_types.F.
logical cp_control_types::qs_control_type::et_coupling_calc = .FALSE. |
Definition at line 355 of file cp_control_types.F.
logical cp_control_types::qs_control_type::s2_restraint = .FALSE. |
Definition at line 356 of file cp_control_types.F.
integer cp_control_types::qs_control_type::do_ppl_method = 0 |
Definition at line 357 of file cp_control_types.F.
integer cp_control_types::qs_control_type::wf_interpolation_method_nr = 0 |
Definition at line 358 of file cp_control_types.F.
integer cp_control_types::qs_control_type::wf_extrapolation_order = 0 |
Definition at line 359 of file cp_control_types.F.
integer cp_control_types::qs_control_type::periodicity = 0 |
Definition at line 360 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::pairlist_radius = 0.0_dp |
Definition at line 361 of file cp_control_types.F.
real(kind=dp) cp_control_types::qs_control_type::cutoff = 0.0_dp |
Definition at line 362 of file cp_control_types.F.
real(kind=dp), dimension(:), pointer cp_control_types::qs_control_type::e_cutoff => NULL() |
Definition at line 363 of file cp_control_types.F.
type(mulliken_restraint_type), pointer cp_control_types::qs_control_type::mulliken_restraint_control => NULL() |
Definition at line 364 of file cp_control_types.F.
type(ddapc_restraint_type), dimension(:), pointer cp_control_types::qs_control_type::ddapc_restraint_control => NULL() |
Definition at line 366 of file cp_control_types.F.
type(cdft_control_type), pointer cp_control_types::qs_control_type::cdft_control => NULL() |
Definition at line 368 of file cp_control_types.F.
type(s2_restraint_type), pointer cp_control_types::qs_control_type::s2_restraint_control => NULL() |
Definition at line 369 of file cp_control_types.F.
type(dftb_control_type), pointer cp_control_types::qs_control_type::dftb_control => NULL() |
Definition at line 370 of file cp_control_types.F.
type(xtb_control_type), pointer cp_control_types::qs_control_type::xtb_control => NULL() |
Definition at line 371 of file cp_control_types.F.
type(semi_empirical_control_type), pointer cp_control_types::qs_control_type::se_control => NULL() |
Definition at line 372 of file cp_control_types.F.
type(gapw_control_type), pointer cp_control_types::qs_control_type::gapw_control => NULL() |
Definition at line 374 of file cp_control_types.F.
type(pw_grid_option) cp_control_types::qs_control_type::pw_grid_opt = pw_grid_option() |
Definition at line 375 of file cp_control_types.F.
logical cp_control_types::qs_control_type::skip_load_balance_distributed = .FALSE. |
Definition at line 376 of file cp_control_types.F.
logical cp_control_types::qs_control_type::ref_embed_subsys = .FALSE. |
Definition at line 378 of file cp_control_types.F.
logical cp_control_types::qs_control_type::cluster_embed_subsys = .FALSE. |
Definition at line 379 of file cp_control_types.F.
logical cp_control_types::qs_control_type::high_level_embed_subsys = .FALSE. |
Definition at line 380 of file cp_control_types.F.
logical cp_control_types::qs_control_type::dfet_embedded = .FALSE. |
Definition at line 381 of file cp_control_types.F.
logical cp_control_types::qs_control_type::dmfet_embedded = .FALSE. |
Definition at line 382 of file cp_control_types.F.