(git:c5411e0)
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Provides all information about a quickstep kind. More...
Data Fields | |
character(len=default_string_length) | name = "" |
character(len=2) | element_symbol = "" |
integer | natom = -1 |
type(all_potential_type), pointer | all_potential => Null() |
type(local_potential_type), pointer | tnadd_potential => Null() |
type(gth_potential_type), pointer | gth_potential => Null() |
type(sgp_potential_type), pointer | sgp_potential => Null() |
type(semi_empirical_type), pointer | se_parameter => Null() |
type(qs_dftb_atom_type), pointer | dftb_parameter => Null() |
type(xtb_atom_type), pointer | xtb_parameter => Null() |
type(atom_upfpot_type), pointer | upf_potential => Null() |
type(basis_set_container_type), dimension(20) | basis_sets |
real(kind=dp) | covalent_radius = 0.0_dp |
real(kind=dp) | vdw_radius = 0.0_dp |
type(paw_proj_set_type), pointer | paw_proj_set => Null() |
real(kind=dp) | hard_radius = 0.8_dp*bohr |
real(kind=dp) | hard0_radius = 0.8_dp*bohr |
real(kind=dp) | max_rad_local = 13.2_dp*bohr |
logical | paw_atom = .FALSE. |
logical | gpw_r3d_rs_type_forced = .FALSE. |
logical | ghost = .FALSE. |
logical | floating = .FALSE. |
integer | lmax_dftb = -1 |
real(kind=dp) | dudq_dftb3 = 0.0_dp |
real(kind=dp) | magnetization = 0.0_dp |
integer, dimension(:, :), pointer | addel => Null() |
integer, dimension(:, :), pointer | laddel => Null() |
integer, dimension(:, :), pointer | naddel => Null() |
type(harmonics_atom_type), pointer | harmonics => Null() |
type(grid_atom_type), pointer | grid_atom => Null() |
integer | ngrid_rad = 50 |
integer | ngrid_ang = 50 |
integer | lmax_rho0 = 0 |
integer | mao = -1 |
integer, dimension(:), pointer | elec_conf => Null() |
logical | bs_occupation = .FALSE. |
type(dft_plus_u_type), pointer | dft_plus_u => Null() |
logical | no_optimize = .TRUE. |
real(kind=dp), dimension(:, :), pointer | nlcc_pot => Null() |
type(qs_atom_dispersion_type), pointer | dispersion => Null() |
real(kind=dp), dimension(:, :), pointer | reltmat => Null() |
integer | pao_basis_size = -1 |
type(pao_potential_type), dimension(:), pointer | pao_potentials => Null() |
type(pao_descriptor_type), dimension(:), pointer | pao_descriptors => Null() |
Provides all information about a quickstep kind.
Definition at line 171 of file qs_kind_types.F.
character(len=default_string_length) qs_kind_types::qs_kind_type::name = "" |
Definition at line 172 of file qs_kind_types.F.
character(len=2) qs_kind_types::qs_kind_type::element_symbol = "" |
Definition at line 173 of file qs_kind_types.F.
integer qs_kind_types::qs_kind_type::natom = -1 |
Definition at line 174 of file qs_kind_types.F.
type(all_potential_type), pointer qs_kind_types::qs_kind_type::all_potential => Null() |
Definition at line 175 of file qs_kind_types.F.
type(local_potential_type), pointer qs_kind_types::qs_kind_type::tnadd_potential => Null() |
Definition at line 176 of file qs_kind_types.F.
type(gth_potential_type), pointer qs_kind_types::qs_kind_type::gth_potential => Null() |
Definition at line 177 of file qs_kind_types.F.
type(sgp_potential_type), pointer qs_kind_types::qs_kind_type::sgp_potential => Null() |
Definition at line 178 of file qs_kind_types.F.
type(semi_empirical_type), pointer qs_kind_types::qs_kind_type::se_parameter => Null() |
Definition at line 179 of file qs_kind_types.F.
type(qs_dftb_atom_type), pointer qs_kind_types::qs_kind_type::dftb_parameter => Null() |
Definition at line 180 of file qs_kind_types.F.
type(xtb_atom_type), pointer qs_kind_types::qs_kind_type::xtb_parameter => Null() |
Definition at line 181 of file qs_kind_types.F.
type(atom_upfpot_type), pointer qs_kind_types::qs_kind_type::upf_potential => Null() |
Definition at line 183 of file qs_kind_types.F.
type(basis_set_container_type), dimension(20) qs_kind_types::qs_kind_type::basis_sets |
Definition at line 185 of file qs_kind_types.F.
real(kind=dp) qs_kind_types::qs_kind_type::covalent_radius = 0.0_dp |
Definition at line 188 of file qs_kind_types.F.
real(kind=dp) qs_kind_types::qs_kind_type::vdw_radius = 0.0_dp |
Definition at line 189 of file qs_kind_types.F.
type(paw_proj_set_type), pointer qs_kind_types::qs_kind_type::paw_proj_set => Null() |
Definition at line 191 of file qs_kind_types.F.
real(kind=dp) qs_kind_types::qs_kind_type::hard_radius = 0.8_dp*bohr |
Definition at line 192 of file qs_kind_types.F.
real(kind=dp) qs_kind_types::qs_kind_type::hard0_radius = 0.8_dp*bohr |
Definition at line 193 of file qs_kind_types.F.
real(kind=dp) qs_kind_types::qs_kind_type::max_rad_local = 13.2_dp*bohr |
Definition at line 194 of file qs_kind_types.F.
logical qs_kind_types::qs_kind_type::paw_atom = .FALSE. |
Definition at line 195 of file qs_kind_types.F.
logical qs_kind_types::qs_kind_type::gpw_r3d_rs_type_forced = .FALSE. |
Definition at line 196 of file qs_kind_types.F.
logical qs_kind_types::qs_kind_type::ghost = .FALSE. |
Definition at line 198 of file qs_kind_types.F.
logical qs_kind_types::qs_kind_type::floating = .FALSE. |
Definition at line 199 of file qs_kind_types.F.
integer qs_kind_types::qs_kind_type::lmax_dftb = -1 |
Definition at line 200 of file qs_kind_types.F.
real(kind=dp) qs_kind_types::qs_kind_type::dudq_dftb3 = 0.0_dp |
Definition at line 201 of file qs_kind_types.F.
real(kind=dp) qs_kind_types::qs_kind_type::magnetization = 0.0_dp |
Definition at line 202 of file qs_kind_types.F.
integer, dimension(:, :), pointer qs_kind_types::qs_kind_type::addel => Null() |
Definition at line 203 of file qs_kind_types.F.
integer, dimension(:, :), pointer qs_kind_types::qs_kind_type::laddel => Null() |
Definition at line 204 of file qs_kind_types.F.
integer, dimension(:, :), pointer qs_kind_types::qs_kind_type::naddel => Null() |
Definition at line 205 of file qs_kind_types.F.
type(harmonics_atom_type), pointer qs_kind_types::qs_kind_type::harmonics => Null() |
Definition at line 206 of file qs_kind_types.F.
type(grid_atom_type), pointer qs_kind_types::qs_kind_type::grid_atom => Null() |
Definition at line 207 of file qs_kind_types.F.
integer qs_kind_types::qs_kind_type::ngrid_rad = 50 |
Definition at line 208 of file qs_kind_types.F.
integer qs_kind_types::qs_kind_type::ngrid_ang = 50 |
Definition at line 209 of file qs_kind_types.F.
integer qs_kind_types::qs_kind_type::lmax_rho0 = 0 |
Definition at line 210 of file qs_kind_types.F.
integer qs_kind_types::qs_kind_type::mao = -1 |
Definition at line 211 of file qs_kind_types.F.
integer, dimension(:), pointer qs_kind_types::qs_kind_type::elec_conf => Null() |
Definition at line 212 of file qs_kind_types.F.
logical qs_kind_types::qs_kind_type::bs_occupation = .FALSE. |
Definition at line 213 of file qs_kind_types.F.
type(dft_plus_u_type), pointer qs_kind_types::qs_kind_type::dft_plus_u => Null() |
Definition at line 214 of file qs_kind_types.F.
logical qs_kind_types::qs_kind_type::no_optimize = .TRUE. |
Definition at line 215 of file qs_kind_types.F.
real(kind=dp), dimension(:, :), pointer qs_kind_types::qs_kind_type::nlcc_pot => Null() |
Definition at line 217 of file qs_kind_types.F.
type(qs_atom_dispersion_type), pointer qs_kind_types::qs_kind_type::dispersion => Null() |
Definition at line 219 of file qs_kind_types.F.
real(kind=dp), dimension(:, :), pointer qs_kind_types::qs_kind_type::reltmat => Null() |
Definition at line 220 of file qs_kind_types.F.
integer qs_kind_types::qs_kind_type::pao_basis_size = -1 |
Definition at line 221 of file qs_kind_types.F.
type(pao_potential_type), dimension(:), pointer qs_kind_types::qs_kind_type::pao_potentials => Null() |
Definition at line 222 of file qs_kind_types.F.
type(pao_descriptor_type), dimension(:), pointer qs_kind_types::qs_kind_type::pao_descriptors => Null() |
Definition at line 223 of file qs_kind_types.F.