(git:c5411e0)
|
Data Fields | |
type(admm_control_type), pointer | admm_control => NULL() |
type(period_efield_type), pointer | period_efield => NULL() |
type(qs_control_type), pointer | qs_control => NULL() |
type(rtp_control_type), pointer | rtp_control => NULL() |
type(sccs_control_type), pointer | sccs_control => NULL() |
type(tddfpt_control_type), pointer | tddfpt_control => NULL() |
type(tddfpt2_control_type), pointer | tddfpt2_control => NULL() |
type(xas_control_type), pointer | xas_control => NULL() |
type(expot_control_type), pointer | expot_control => NULL() |
type(maxwell_control_type), pointer | maxwell_control => NULL() |
type(efield_p_type), dimension(:), pointer | efield_fields => NULL() |
integer | nspins = 0 |
integer | charge = 0 |
integer | multiplicity = 0 |
integer | sic_method_id = 0 |
integer | plus_u_method_id = 0 |
integer | dir_surf_dip = 0 |
integer | nimages = 1 |
integer | sic_list_id = 0 |
integer | auto_basis_ri_aux = 1 |
integer | auto_basis_aux_fit = 1 |
integer | auto_basis_lri_aux = 1 |
integer | auto_basis_p_lri_aux = 1 |
integer | auto_basis_ri_hxc = 1 |
integer | auto_basis_ri_xas = 1 |
integer | auto_basis_ri_hfx = 1 |
real(kind=dp) | relax_multiplicity = 0.0_dp |
real(kind=dp) | sic_scaling_a = 0.0_dp |
real(kind=dp) | sic_scaling_b = 0.0_dp |
real(kind=dp) | pos_dir_surf_dip = 0.0_dp |
logical | do_tddfpt_calculation = .FALSE. |
logical | do_xas_calculation = .FALSE. |
logical | do_xas_tdp_calculation = .FALSE. |
logical | drho_by_collocation = .FALSE. |
logical | use_kinetic_energy_density = .FALSE. |
logical | restricted = .FALSE. |
logical | roks = .FALSE. |
logical | uks = .FALSE. |
logical | lsd = .FALSE. |
logical | dft_plus_u = .FALSE. |
logical | apply_efield = .FALSE. |
logical | apply_efield_field = .FALSE. |
logical | apply_vector_potential = .FALSE. |
logical | apply_period_efield = .FALSE. |
logical | apply_external_potential = .FALSE. |
logical | eval_external_potential = .FALSE. |
logical | do_admm = .FALSE. |
logical | do_admm_dm = .FALSE. |
logical | do_admm_mo = .FALSE. |
logical | smear = .FALSE. |
logical | low_spin_roks = .FALSE. |
logical | apply_external_density = .FALSE. |
logical | read_external_density = .FALSE. |
logical | apply_external_vxc = .FALSE. |
logical | read_external_vxc = .FALSE. |
logical | correct_surf_dip = .FALSE. |
logical | surf_dip_correct_switch = .FALSE. |
logical | switch_surf_dip = .FALSE. |
logical | correct_el_density_dip = .FALSE. |
logical | do_sccs = .FALSE. |
logical | apply_embed_pot = .FALSE. |
logical | apply_dmfet_pot = .FALSE. |
Definition at line 559 of file cp_control_types.F.
type(admm_control_type), pointer cp_control_types::dft_control_type::admm_control => NULL() |
Definition at line 560 of file cp_control_types.F.
type(period_efield_type), pointer cp_control_types::dft_control_type::period_efield => NULL() |
Definition at line 561 of file cp_control_types.F.
type(qs_control_type), pointer cp_control_types::dft_control_type::qs_control => NULL() |
Definition at line 562 of file cp_control_types.F.
type(rtp_control_type), pointer cp_control_types::dft_control_type::rtp_control => NULL() |
Definition at line 563 of file cp_control_types.F.
type(sccs_control_type), pointer cp_control_types::dft_control_type::sccs_control => NULL() |
Definition at line 564 of file cp_control_types.F.
type(tddfpt_control_type), pointer cp_control_types::dft_control_type::tddfpt_control => NULL() |
Definition at line 565 of file cp_control_types.F.
type(tddfpt2_control_type), pointer cp_control_types::dft_control_type::tddfpt2_control => NULL() |
Definition at line 566 of file cp_control_types.F.
type(xas_control_type), pointer cp_control_types::dft_control_type::xas_control => NULL() |
Definition at line 567 of file cp_control_types.F.
type(expot_control_type), pointer cp_control_types::dft_control_type::expot_control => NULL() |
Definition at line 568 of file cp_control_types.F.
type(maxwell_control_type), pointer cp_control_types::dft_control_type::maxwell_control => NULL() |
Definition at line 569 of file cp_control_types.F.
type(efield_p_type), dimension(:), pointer cp_control_types::dft_control_type::efield_fields => NULL() |
Definition at line 570 of file cp_control_types.F.
integer cp_control_types::dft_control_type::nspins = 0 |
Definition at line 572 of file cp_control_types.F.
integer cp_control_types::dft_control_type::charge = 0 |
Definition at line 572 of file cp_control_types.F.
integer cp_control_types::dft_control_type::multiplicity = 0 |
Definition at line 572 of file cp_control_types.F.
integer cp_control_types::dft_control_type::sic_method_id = 0 |
Definition at line 572 of file cp_control_types.F.
integer cp_control_types::dft_control_type::plus_u_method_id = 0 |
Definition at line 572 of file cp_control_types.F.
integer cp_control_types::dft_control_type::dir_surf_dip = 0 |
Definition at line 572 of file cp_control_types.F.
integer cp_control_types::dft_control_type::nimages = 1 |
Definition at line 572 of file cp_control_types.F.
integer cp_control_types::dft_control_type::sic_list_id = 0 |
Definition at line 579 of file cp_control_types.F.
integer cp_control_types::dft_control_type::auto_basis_ri_aux = 1 |
Definition at line 580 of file cp_control_types.F.
integer cp_control_types::dft_control_type::auto_basis_aux_fit = 1 |
Definition at line 580 of file cp_control_types.F.
integer cp_control_types::dft_control_type::auto_basis_lri_aux = 1 |
Definition at line 580 of file cp_control_types.F.
integer cp_control_types::dft_control_type::auto_basis_p_lri_aux = 1 |
Definition at line 580 of file cp_control_types.F.
integer cp_control_types::dft_control_type::auto_basis_ri_hxc = 1 |
Definition at line 580 of file cp_control_types.F.
integer cp_control_types::dft_control_type::auto_basis_ri_xas = 1 |
Definition at line 580 of file cp_control_types.F.
integer cp_control_types::dft_control_type::auto_basis_ri_hfx = 1 |
Definition at line 580 of file cp_control_types.F.
real(kind=dp) cp_control_types::dft_control_type::relax_multiplicity = 0.0_dp |
Definition at line 587 of file cp_control_types.F.
real(kind=dp) cp_control_types::dft_control_type::sic_scaling_a = 0.0_dp |
Definition at line 587 of file cp_control_types.F.
real(kind=dp) cp_control_types::dft_control_type::sic_scaling_b = 0.0_dp |
Definition at line 587 of file cp_control_types.F.
real(kind=dp) cp_control_types::dft_control_type::pos_dir_surf_dip = 0.0_dp |
Definition at line 587 of file cp_control_types.F.
logical cp_control_types::dft_control_type::do_tddfpt_calculation = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::do_xas_calculation = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::do_xas_tdp_calculation = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::drho_by_collocation = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::use_kinetic_energy_density = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::restricted = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::roks = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::uks = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::lsd = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::dft_plus_u = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::apply_efield = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::apply_efield_field = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::apply_vector_potential = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::apply_period_efield = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::apply_external_potential = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::eval_external_potential = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::do_admm = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::do_admm_dm = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::do_admm_mo = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::smear = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::low_spin_roks = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::apply_external_density = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::read_external_density = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::apply_external_vxc = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::read_external_vxc = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::correct_surf_dip = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::surf_dip_correct_switch = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::switch_surf_dip = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::correct_el_density_dip = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::do_sccs = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::apply_embed_pot = .FALSE. |
Definition at line 591 of file cp_control_types.F.
logical cp_control_types::dft_control_type::apply_dmfet_pot = .FALSE. |
Definition at line 591 of file cp_control_types.F.