Documentation for module cp_control_types

Defines control structures, which contain the parameters and the settings for the DFT-based calculations.

source: cp_control_types.F
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public Types:

gapw_control_type
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dft_control_type
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efield_type
...
ddapc_restraint_type
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admm_control_type
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tddfpt_control_type
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rtp_control_type
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s2_restraint_type
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sccs_control_type
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tddfpt2_control_type
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mulliken_restraint_type
...
dftb_control_type
...
qs_control_type
...
semi_empirical_control_type
...

public Subroutines/Functions:

...
create the ddapc_restraint_type
allocates and perform a very basic initialization
...
...
Create sccs_control_type
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public Types:

TYPE :: admm_control_type

...


REAL(dp)
:: eps_filter ...
INTEGER
:: purification_method ...
INTEGER
:: method ...
LOGICAL
:: charge_constrain ...
INTEGER
:: scaling_model ...
INTEGER
:: aux_exch_func ...
LOGICAL
:: aux_exch_func_param ...
REAL(dp),
DIMENSION(3) :: aux_x_param ...
DIMENSION(:), ALLOCATABLE :: blocks ...

TYPE :: ddapc_restraint_type

...


INTEGER
:: ref_count ...
REAL(dp)
:: strength ...
REAL(dp)
:: target ...
REAL(dp)
:: ddapc_order_p ...
INTEGER
:: functional_form ...
INTEGER
:: natoms ...
INTEGER,
POINTER, DIMENSION(:) :: atoms ...
REAL(dp),
POINTER, DIMENSION(:) :: coeff ...
INTEGER
:: density_type ...

TYPE :: dftb_control_type

...


LOGICAL
:: self_consistent ...
LOGICAL
:: orthogonal_basis ...
LOGICAL
:: dispersion ...
INTEGER
:: dispersion_type ...
LOGICAL
:: dftb3_diagonal ...
LOGICAL
:: hb_sr_damp ...
REAL(dp)
:: hb_sr_para ...
REAL(dp)
:: eps_disp ...
REAL(dp)
:: epscn ...
REAL(dp)
:: rcdisp ...
REAL(dp),
DIMENSION(3) :: sd3 ...
LOGICAL
:: do_ewald ...
:: sk_file_path ...
:: sk_file_list ...
DIMENSION(:,:), POINTER :: sk_pair_list ...
:: uff_force_field ...
:: dispersion_parameter_file ...

TYPE :: dft_control_type

...


POINTER :: admm_control ...
POINTER :: period_efield ...
POINTER :: qs_control ...
POINTER :: rtp_control ...
POINTER :: sccs_control ...
POINTER :: tddfpt_control ...
POINTER :: tddfpt2_control ...
POINTER :: xas_control ...
POINTER, DIMENSION(:) :: efield_fields ...
INTEGER
:: nspins ...
INTEGER
:: charge ...
INTEGER
:: multiplicity ...
INTEGER
:: sic_method_id ...
INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
INTEGER
:: plus_u_method_id ...
INTEGER
:: dir_surf_dip ...
INTEGER
:: nimages = 1 ...
INTEGER
:: sic_list_id ...
REAL(dp)
:: relax_multiplicity ...
REAL(dp)
:: sic_scaling_a ...
REAL(dp)
:: sic_scaling_b ...
LOGICAL
:: do_tddfpt_calculation ...
LOGICAL
:: do_xas_calculation ...
LOGICAL
:: drho_by_collocation ...
LOGICAL
:: use_kinetic_energy_density ...
LOGICAL
:: restricted ...
LOGICAL
:: roks ...
LOGICAL
:: uks ...
LOGICAL
:: lsd ...
LOGICAL
:: dft_plus_u ...
LOGICAL
:: apply_efield ...
LOGICAL
:: apply_efield_field ...
LOGICAL
:: apply_period_efield ...
LOGICAL
:: apply_external_potential ...
LOGICAL
:: eval_external_potential ...
LOGICAL
:: do_admm ...
LOGICAL
:: do_admm_dm ...
LOGICAL
:: do_admm_mo ...
LOGICAL
:: smear ...
LOGICAL
:: low_spin_roks ...
LOGICAL
:: apply_external_density ...
LOGICAL
:: read_external_density ...
LOGICAL
:: apply_external_vxc ...
LOGICAL
:: read_external_vxc ...
LOGICAL
:: correct_surf_dip ...
LOGICAL
:: do_sccs ...
LOGICAL
:: apply_embed_pot ...

TYPE :: efield_type

...


REAL(dp)
:: actual_time ...
REAL(dp),
DIMENSION(:), POINTER :: polarisation ...
INTEGER
:: envelop_id ...
REAL(dp),
DIMENSION(:), POINTER :: envelop_r_vars ...
INTEGER,
DIMENSION(:), POINTER :: envelop_i_vars ...
REAL(dp)
:: strength ...
REAL(dp)
:: phase_offset ...
REAL(dp)
:: wavelength ...

TYPE :: gapw_control_type

...


REAL(dp)
:: eps_fit ...
REAL(dp)
:: eps_iso ...
REAL(dp)
:: eps_vrho0 ...
REAL(dp)
:: eps_svd ...
REAL(dp)
:: eps_cpc ...
INTEGER
:: ladd_rho0 ...
INTEGER
:: lmax_rho0 ...
INTEGER
:: lmax_sphere ...
INTEGER
:: quadrature ...
LOGICAL
:: lrho1_eq_lrho0 ...
LOGICAL
:: alpha0_hard_from_input ...
LOGICAL
:: force_paw ...
LOGICAL
:: non_paw_atoms ...
LOGICAL
:: nopaw_as_gpw ...
REAL(dp)
:: alpha0_hard ...
REAL(dp)
:: max_rad_local ...

TYPE :: mulliken_restraint_type

...


INTEGER
:: ref_count ...
REAL(dp)
:: strength ...
REAL(dp)
:: target ...
INTEGER
:: natoms ...
INTEGER,
POINTER, DIMENSION(:) :: atoms ...

TYPE :: qs_control_type

...


CHARACTER(10)
:: method ...
INTEGER
:: method_id ...
REAL(dp)
:: eps_core_charge ...
REAL(dp)
:: eps_kg_orb ...
REAL(dp)
:: eps_pgf_orb ...
REAL(dp)
:: eps_ppl ...
REAL(dp)
:: eps_ppnl ...
REAL(dp)
:: eps_rho_gspace ...
REAL(dp)
:: eps_rho_rspace ...
REAL(dp)
:: eps_filter_matrix ...
REAL(dp)
:: eps_gvg_rspace ...
REAL(dp)
:: progression_factor ...
REAL(dp)
:: relative_cutoff ...
LOGICAL
:: do_almo_scf ...
LOGICAL
:: do_ls_scf ...
LOGICAL
:: do_kg ...
LOGICAL
:: commensurate_mgrids ...
LOGICAL
:: realspace_mgrids ...
LOGICAL
:: map_consistent ...
LOGICAL
:: gapw ...
LOGICAL
:: gapw_xc ...
LOGICAL
:: gpw ...
LOGICAL
:: pao ...
LOGICAL
:: lrigpw ...
LOGICAL
:: rigpw ...
LOGICAL
:: lri_optbas ...
LOGICAL
:: ofgpw ...
LOGICAL
:: dftb ...
LOGICAL
:: semi_empirical ...
LOGICAL
:: mulliken_restraint ...
LOGICAL
:: ddapc_restraint ...
LOGICAL
:: ddapc_restraint_is_spin ...
LOGICAL
:: ddapc_explicit_potential ...
LOGICAL
:: becke_constraint ...
LOGICAL
:: cdft ...
LOGICAL
:: et_coupling_calc ...
LOGICAL
:: s2_restraint ...
INTEGER
:: do_ppl_method ...
INTEGER
:: wf_interpolation_method_nr ...
INTEGER
:: wf_extrapolation_order ...
REAL(dp)
:: cutoff ...
REAL(dp),
DIMENSION(:), POINTER :: e_cutoff ...
POINTER :: mulliken_restraint_control ...
DIMENSION(:), POINTER :: ddapc_restraint_control ...
POINTER :: becke_control ...
POINTER :: cdft_control ...
POINTER :: s2_restraint_control ...
POINTER :: dftb_control ...
POINTER :: se_control ...
POINTER :: gapw_control ...
:: pw_grid_opt ...
LOGICAL
:: skip_load_balance_distributed ...
LOGICAL
:: ref_embed_subsys ...
LOGICAL
:: cluster_embed_subsys ...
LOGICAL
:: high_level_embed_subsys ...

TYPE :: rtp_control_type

...


LOGICAL
:: converged ...
REAL(dp)
:: eps_ener ...
INTEGER
:: max_iter ...
INTEGER
:: mat_exp ...
INTEGER
:: propagator ...
LOGICAL
:: fixed_ions ...
INTEGER
:: initial_wfn ...
REAL(dp)
:: eps_exp ...
LOGICAL
:: initial_step ...
LOGICAL
:: hfx_redistribute ...
INTEGER
:: aspc_order ...
INTEGER
:: sc_check_start ...
LOGICAL
:: apply_delta_pulse ...
LOGICAL
:: periodic ...
LOGICAL
:: linear_scaling ...
LOGICAL
:: write_restart ...
INTEGER
:: mcweeny_max_iter ...
INTEGER
:: acc_ref ...
REAL(dp)
:: mcweeny_eps ...
INTEGER,
DIMENSION(3) :: delta_pulse_direction ...
REAL(dp)
:: delta_pulse_scale ...

TYPE :: s2_restraint_type

...


INTEGER
:: ref_count ...
REAL(dp)
:: strength ...
REAL(dp)
:: target ...
REAL(dp)
:: s2_order_p ...
INTEGER
:: functional_form ...

TYPE :: sccs_control_type

...


LOGICAL
:: sccs_activated ...
INTEGER
:: derivative_method ...
INTEGER
:: max_iter ...
INTEGER
:: method_id ...
INTEGER
:: ref_count ...
REAL(dp)
:: alpha_solvent ...
REAL(dp)
:: beta ...
REAL(dp)
:: beta_solvent ...
REAL(dp)
:: delta_rho ...
REAL(dp)
:: eps_sccs ...
REAL(dp)
:: eps_scf ...
REAL(dp)
:: epsilon_solvent ...
REAL(dp)
:: gamma_solvent ...
REAL(dp)
:: mixing ...
REAL(dp)
:: rho_zero ...
REAL(dp)
:: rho_max ...
REAL(dp)
:: rho_min ...

TYPE :: semi_empirical_control_type

...


LOGICAL
:: orthogonal_basis ...
LOGICAL
:: analytical_gradients ...
LOGICAL
:: force_kdsod_ex ...
LOGICAL
:: do_ewald ...
LOGICAL
:: do_ewald_r3 ...
LOGICAL
:: do_ewald_gks ...
INTEGER
:: integral_screening ...
INTEGER
:: periodic_type ...
INTEGER
:: max_multipole ...
INTEGER
:: ga_ncells ...
REAL(dp)
:: delta ...
LOGICAL
:: dispersion ...
REAL(dp)
:: rcdisp ...
REAL(dp)
:: epscn ...
REAL(dp),
DIMENSION(3) :: sd3 ...
:: dispersion_parameter_file ...
REAL(dp)
:: cutoff_lrc ...
REAL(dp)
:: taper_lrc ...
REAL(dp)
:: range_lrc ...
REAL(dp)
:: cutoff_cou ...
REAL(dp)
:: taper_cou ...
REAL(dp)
:: range_cou ...
REAL(dp)
:: cutoff_exc ...
REAL(dp)
:: taper_exc ...
REAL(dp)
:: range_exc ...
REAL(dp)
:: taper_scr ...
REAL(dp)
:: range_scr ...

TYPE :: tddfpt2_control_type

...


LOGICAL
:: enabled ...
INTEGER
:: nstates ...
INTEGER
:: niters ...
INTEGER
:: nkvs ...
INTEGER
:: nprocs ...
REAL(dp)
:: conv ...
REAL(dp)
:: min_excitation_amplitude ...
REAL(dp)
:: orthogonal_eps ...
LOGICAL
:: is_restart ...
LOGICAL
:: rks_triplets ...
INTEGER
:: dipole_form ...
INTEGER
:: dipole_reference ...
REAL(dp),
DIMENSION(:), POINTER :: dipole_ref_point ...
INTEGER
:: mgrid_ngrids ...
LOGICAL
:: mgrid_commensurate_mgrids ...
LOGICAL
:: mgrid_is_explicit ...
LOGICAL
:: mgrid_realspace_mgrids ...
LOGICAL
:: mgrid_skip_load_balance ...
REAL(dp)
:: mgrid_cutoff ...
REAL(dp)
:: mgrid_progression_factor ...
REAL(dp)
:: mgrid_relative_cutoff ...
REAL(dp),
DIMENSION(:), POINTER :: mgrid_e_cutoff ...

TYPE :: tddfpt_control_type

...


DIMENSION(:), POINTER :: lumos ...
REAL(dp)
:: tolerance ...
INTEGER
:: n_ev ...
INTEGER
:: max_kv ...
INTEGER
:: n_restarts ...
INTEGER
:: n_reortho ...
LOGICAL
:: do_kernel ...
LOGICAL
:: lsd_singlets ...
LOGICAL
:: invert_s ...
LOGICAL
:: precond ...
LOGICAL
:: drho_by_collocation ...
LOGICAL
:: use_kinetic_energy_density ...
INTEGER
:: res_etype ...
INTEGER
:: diag_method ...
INTEGER
:: oe_corr ...
INTEGER
:: sic_method_id ...
INTEGER
:: sic_list_id ...
REAL(dp)
:: sic_scaling_a ...
REAL(dp)
:: sic_scaling_b ...
REAL(dp),
DIMENSION(:,:), POINTER :: lumos_eigenvalues ...

SUBROUTINEadmm_control_create(admm_control)

...

Arguments:
POINTER
:: admm_control ...

SUBROUTINEddapc_control_create(ddapc_restraint_control)

create the ddapc_restraint_type

Arguments:
POINTER
:: ddapc_restraint_control ...

SUBROUTINEdft_control_create(dft_control)

allocates and perform a very basic initialization

Arguments:
POINTER
:: dft_control the object to create

SUBROUTINEdft_control_release(dft_control)

...

Arguments:
POINTER
:: dft_control ...

SUBROUTINEdft_control_retain(dft_control)

...

Arguments:
POINTER
:: dft_control ...

SUBROUTINEsccs_control_create(sccs_control)

Create sccs_control_type

Arguments:
POINTER
:: sccs_control ...

SUBROUTINEtddfpt_control_create(tddfpt_control)

...

Arguments:
POINTER
:: tddfpt_control ...

private Parameters/Types:

private Types:

TYPE :: admm_block_type

...


INTEGER,
DIMENSION(:), ALLOCATABLE :: list ...

TYPE :: ddapc_restraint_p_type

...


POINTER :: ddapc_restraint_control ...

TYPE :: efield_p_type

...


POINTER :: efield ...

TYPE :: period_efield_type

...


LOGICAL
:: displacement_field ...
REAL(dp),
DIMENSION(3) :: polarisation ...
REAL(dp),
DIMENSION(3) :: d_filter ...
REAL(dp)
:: strength ...

TYPE :: pw_grid_option

...


LOGICAL
:: spherical ...
LOGICAL
:: fullspace ...
INTEGER,
DIMENSION(2) :: distribution_layout ...
INTEGER
:: blocked ...