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Data Fields
cp_control_types::qs_control_type Type Reference

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.
 

Detailed Description

Definition at line 325 of file cp_control_types.F.

Field Documentation

◆ method_id

integer cp_control_types::qs_control_type::method_id = 0

Definition at line 326 of file cp_control_types.F.

◆ eps_core_charge

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.

◆ eps_kg_orb

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.

◆ eps_pgf_orb

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.

◆ eps_ppl

real(kind=dp) cp_control_types::qs_control_type::eps_ppl = 0.0_dp

Definition at line 327 of file cp_control_types.F.

◆ eps_ppnl

real(kind=dp) cp_control_types::qs_control_type::eps_ppnl = 0.0_dp

Definition at line 327 of file cp_control_types.F.

◆ eps_rho_gspace

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.

◆ eps_rho_rspace

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.

◆ eps_filter_matrix

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.

◆ eps_gvg_rspace

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.

◆ progression_factor

real(kind=dp) cp_control_types::qs_control_type::progression_factor = 0.0_dp

Definition at line 327 of file cp_control_types.F.

◆ relative_cutoff

real(kind=dp) cp_control_types::qs_control_type::relative_cutoff = 0.0_dp

Definition at line 327 of file cp_control_types.F.

◆ do_almo_scf

logical cp_control_types::qs_control_type::do_almo_scf = .FALSE.

Definition at line 338 of file cp_control_types.F.

◆ do_ls_scf

logical cp_control_types::qs_control_type::do_ls_scf = .FALSE.

Definition at line 339 of file cp_control_types.F.

◆ do_kg

logical cp_control_types::qs_control_type::do_kg = .FALSE.

Definition at line 340 of file cp_control_types.F.

◆ commensurate_mgrids

logical cp_control_types::qs_control_type::commensurate_mgrids = .FALSE.

Definition at line 341 of file cp_control_types.F.

◆ realspace_mgrids

logical cp_control_types::qs_control_type::realspace_mgrids = .FALSE.

Definition at line 342 of file cp_control_types.F.

◆ gapw

logical cp_control_types::qs_control_type::gapw = .FALSE.

Definition at line 343 of file cp_control_types.F.

◆ gapw_xc

logical cp_control_types::qs_control_type::gapw_xc = .FALSE.

Definition at line 343 of file cp_control_types.F.

◆ gpw

logical cp_control_types::qs_control_type::gpw = .FALSE.

Definition at line 343 of file cp_control_types.F.

◆ pao

logical cp_control_types::qs_control_type::pao = .FALSE.

Definition at line 343 of file cp_control_types.F.

◆ lrigpw

logical cp_control_types::qs_control_type::lrigpw = .FALSE.

Definition at line 344 of file cp_control_types.F.

◆ rigpw

logical cp_control_types::qs_control_type::rigpw = .FALSE.

Definition at line 344 of file cp_control_types.F.

◆ lri_optbas

logical cp_control_types::qs_control_type::lri_optbas = .FALSE.

Definition at line 345 of file cp_control_types.F.

◆ ofgpw

logical cp_control_types::qs_control_type::ofgpw = .FALSE.

Definition at line 346 of file cp_control_types.F.

◆ dftb

logical cp_control_types::qs_control_type::dftb = .FALSE.

Definition at line 347 of file cp_control_types.F.

◆ xtb

logical cp_control_types::qs_control_type::xtb = .FALSE.

Definition at line 348 of file cp_control_types.F.

◆ semi_empirical

logical cp_control_types::qs_control_type::semi_empirical = .FALSE.

Definition at line 349 of file cp_control_types.F.

◆ mulliken_restraint

logical cp_control_types::qs_control_type::mulliken_restraint = .FALSE.

Definition at line 350 of file cp_control_types.F.

◆ ddapc_restraint

logical cp_control_types::qs_control_type::ddapc_restraint = .FALSE.

Definition at line 351 of file cp_control_types.F.

◆ ddapc_restraint_is_spin

logical cp_control_types::qs_control_type::ddapc_restraint_is_spin = .FALSE.

Definition at line 352 of file cp_control_types.F.

◆ ddapc_explicit_potential

logical cp_control_types::qs_control_type::ddapc_explicit_potential = .FALSE.

Definition at line 353 of file cp_control_types.F.

◆ cdft

logical cp_control_types::qs_control_type::cdft = .FALSE.

Definition at line 354 of file cp_control_types.F.

◆ et_coupling_calc

logical cp_control_types::qs_control_type::et_coupling_calc = .FALSE.

Definition at line 355 of file cp_control_types.F.

◆ s2_restraint

logical cp_control_types::qs_control_type::s2_restraint = .FALSE.

Definition at line 356 of file cp_control_types.F.

◆ do_ppl_method

integer cp_control_types::qs_control_type::do_ppl_method = 0

Definition at line 357 of file cp_control_types.F.

◆ wf_interpolation_method_nr

integer cp_control_types::qs_control_type::wf_interpolation_method_nr = 0

Definition at line 358 of file cp_control_types.F.

◆ wf_extrapolation_order

integer cp_control_types::qs_control_type::wf_extrapolation_order = 0

Definition at line 359 of file cp_control_types.F.

◆ periodicity

integer cp_control_types::qs_control_type::periodicity = 0

Definition at line 360 of file cp_control_types.F.

◆ pairlist_radius

real(kind=dp) cp_control_types::qs_control_type::pairlist_radius = 0.0_dp

Definition at line 361 of file cp_control_types.F.

◆ cutoff

real(kind=dp) cp_control_types::qs_control_type::cutoff = 0.0_dp

Definition at line 362 of file cp_control_types.F.

◆ e_cutoff

real(kind=dp), dimension(:), pointer cp_control_types::qs_control_type::e_cutoff => NULL()

Definition at line 363 of file cp_control_types.F.

◆ mulliken_restraint_control

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.

◆ ddapc_restraint_control

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.

◆ cdft_control

type(cdft_control_type), pointer cp_control_types::qs_control_type::cdft_control => NULL()

Definition at line 368 of file cp_control_types.F.

◆ s2_restraint_control

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.

◆ dftb_control

type(dftb_control_type), pointer cp_control_types::qs_control_type::dftb_control => NULL()

Definition at line 370 of file cp_control_types.F.

◆ xtb_control

type(xtb_control_type), pointer cp_control_types::qs_control_type::xtb_control => NULL()

Definition at line 371 of file cp_control_types.F.

◆ se_control

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.

◆ gapw_control

type(gapw_control_type), pointer cp_control_types::qs_control_type::gapw_control => NULL()

Definition at line 374 of file cp_control_types.F.

◆ pw_grid_opt

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.

◆ skip_load_balance_distributed

logical cp_control_types::qs_control_type::skip_load_balance_distributed = .FALSE.

Definition at line 376 of file cp_control_types.F.

◆ ref_embed_subsys

logical cp_control_types::qs_control_type::ref_embed_subsys = .FALSE.

Definition at line 378 of file cp_control_types.F.

◆ cluster_embed_subsys

logical cp_control_types::qs_control_type::cluster_embed_subsys = .FALSE.

Definition at line 379 of file cp_control_types.F.

◆ high_level_embed_subsys

logical cp_control_types::qs_control_type::high_level_embed_subsys = .FALSE.

Definition at line 380 of file cp_control_types.F.

◆ dfet_embedded

logical cp_control_types::qs_control_type::dfet_embedded = .FALSE.

Definition at line 381 of file cp_control_types.F.

◆ dmfet_embedded

logical cp_control_types::qs_control_type::dmfet_embedded = .FALSE.

Definition at line 382 of file cp_control_types.F.

The documentation for this type was generated from the following file: