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()

Detailed Description

Provides all information about a quickstep kind.

Definition at line 171 of file qs_kind_types.F.

Field Documentation

◆ name

character(len=default_string_length) qs_kind_types::qs_kind_type::name = ""

Definition at line 172 of file qs_kind_types.F.

◆ element_symbol

character(len=2) qs_kind_types::qs_kind_type::element_symbol = ""

Definition at line 173 of file qs_kind_types.F.

◆ natom

integer qs_kind_types::qs_kind_type::natom = -1

Definition at line 174 of file qs_kind_types.F.

◆ all_potential

type(all_potential_type), pointer qs_kind_types::qs_kind_type::all_potential => Null()

Definition at line 175 of file qs_kind_types.F.

◆ tnadd_potential

type(local_potential_type), pointer qs_kind_types::qs_kind_type::tnadd_potential => Null()

Definition at line 176 of file qs_kind_types.F.

◆ gth_potential

type(gth_potential_type), pointer qs_kind_types::qs_kind_type::gth_potential => Null()

Definition at line 177 of file qs_kind_types.F.

◆ sgp_potential

type(sgp_potential_type), pointer qs_kind_types::qs_kind_type::sgp_potential => Null()

Definition at line 178 of file qs_kind_types.F.

◆ se_parameter

type(semi_empirical_type), pointer qs_kind_types::qs_kind_type::se_parameter => Null()

Definition at line 179 of file qs_kind_types.F.

◆ dftb_parameter

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.

◆ xtb_parameter

type(xtb_atom_type), pointer qs_kind_types::qs_kind_type::xtb_parameter => Null()

Definition at line 181 of file qs_kind_types.F.

◆ upf_potential

type(atom_upfpot_type), pointer qs_kind_types::qs_kind_type::upf_potential => Null()

Definition at line 183 of file qs_kind_types.F.

◆ basis_sets

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.

◆ covalent_radius

real(kind=dp) qs_kind_types::qs_kind_type::covalent_radius = 0.0_dp

Definition at line 188 of file qs_kind_types.F.

◆ vdw_radius

real(kind=dp) qs_kind_types::qs_kind_type::vdw_radius = 0.0_dp

Definition at line 189 of file qs_kind_types.F.

◆ paw_proj_set

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.

◆ hard_radius

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.

◆ hard0_radius

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.

◆ max_rad_local

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.

◆ paw_atom

logical qs_kind_types::qs_kind_type::paw_atom = .FALSE.

Definition at line 195 of file qs_kind_types.F.

◆ gpw_r3d_rs_type_forced

logical qs_kind_types::qs_kind_type::gpw_r3d_rs_type_forced = .FALSE.

Definition at line 196 of file qs_kind_types.F.

◆ ghost

logical qs_kind_types::qs_kind_type::ghost = .FALSE.

Definition at line 198 of file qs_kind_types.F.

◆ floating

logical qs_kind_types::qs_kind_type::floating = .FALSE.

Definition at line 199 of file qs_kind_types.F.

◆ lmax_dftb

integer qs_kind_types::qs_kind_type::lmax_dftb = -1

Definition at line 200 of file qs_kind_types.F.

◆ dudq_dftb3

real(kind=dp) qs_kind_types::qs_kind_type::dudq_dftb3 = 0.0_dp

Definition at line 201 of file qs_kind_types.F.

◆ magnetization

real(kind=dp) qs_kind_types::qs_kind_type::magnetization = 0.0_dp

Definition at line 202 of file qs_kind_types.F.

◆ addel

integer, dimension(:, :), pointer qs_kind_types::qs_kind_type::addel => Null()

Definition at line 203 of file qs_kind_types.F.

◆ laddel

integer, dimension(:, :), pointer qs_kind_types::qs_kind_type::laddel => Null()

Definition at line 204 of file qs_kind_types.F.

◆ naddel

integer, dimension(:, :), pointer qs_kind_types::qs_kind_type::naddel => Null()

Definition at line 205 of file qs_kind_types.F.

◆ harmonics

type(harmonics_atom_type), pointer qs_kind_types::qs_kind_type::harmonics => Null()

Definition at line 206 of file qs_kind_types.F.

◆ grid_atom

type(grid_atom_type), pointer qs_kind_types::qs_kind_type::grid_atom => Null()

Definition at line 207 of file qs_kind_types.F.

◆ ngrid_rad

integer qs_kind_types::qs_kind_type::ngrid_rad = 50

Definition at line 208 of file qs_kind_types.F.

◆ ngrid_ang

integer qs_kind_types::qs_kind_type::ngrid_ang = 50

Definition at line 209 of file qs_kind_types.F.

◆ lmax_rho0

integer qs_kind_types::qs_kind_type::lmax_rho0 = 0

Definition at line 210 of file qs_kind_types.F.

◆ mao

integer qs_kind_types::qs_kind_type::mao = -1

Definition at line 211 of file qs_kind_types.F.

◆ elec_conf

integer, dimension(:), pointer qs_kind_types::qs_kind_type::elec_conf => Null()

Definition at line 212 of file qs_kind_types.F.

◆ bs_occupation

logical qs_kind_types::qs_kind_type::bs_occupation = .FALSE.

Definition at line 213 of file qs_kind_types.F.

◆ dft_plus_u

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.

◆ no_optimize

logical qs_kind_types::qs_kind_type::no_optimize = .TRUE.

Definition at line 215 of file qs_kind_types.F.

◆ nlcc_pot

real(kind=dp), dimension(:, :), pointer qs_kind_types::qs_kind_type::nlcc_pot => Null()

Definition at line 217 of file qs_kind_types.F.

◆ dispersion

type(qs_atom_dispersion_type), pointer qs_kind_types::qs_kind_type::dispersion => Null()

Definition at line 219 of file qs_kind_types.F.

◆ reltmat

real(kind=dp), dimension(:, :), pointer qs_kind_types::qs_kind_type::reltmat => Null()

Definition at line 220 of file qs_kind_types.F.

◆ pao_basis_size

integer qs_kind_types::qs_kind_type::pao_basis_size = -1

Definition at line 221 of file qs_kind_types.F.

◆ pao_potentials

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.

◆ pao_descriptors

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.

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

qs_kind_types.F

Data Fields