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| subroutine, public | qs_kind_types::deallocate_qs_kind_set (qs_kind_set) |
| | Destructor routine for a set of qs kinds.
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| |
| subroutine, public | qs_kind_types::get_qs_kind (qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec) |
| | Get attributes of an atomic kind.
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| subroutine, public | qs_kind_types::get_qs_kind_set (qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr) |
| | Get attributes of an atomic kind set.
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| subroutine, public | qs_kind_types::init_qs_kind_set (qs_kind_set) |
| | Initialise an atomic kind set data set.
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| subroutine, public | qs_kind_types::init_gapw_basis_set (qs_kind_set, qs_control, force_env_section, modify_qs_control) |
| | ...
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| subroutine, public | qs_kind_types::init_gapw_nlcc (qs_kind_set) |
| | ...
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| subroutine, public | qs_kind_types::create_qs_kind_set (qs_kind_set, atomic_kind_set, kind_section, para_env, force_env_section) |
| | Read an atomic kind set data set from the input file.
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| subroutine, public | qs_kind_types::check_qs_kind_set (qs_kind_set, dft_control, subsys_section) |
| | ...
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| subroutine, public | qs_kind_types::set_qs_kind (qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, covalent_radius, vdw_radius, lmax_rho0, zeff, no_optimize, dispersion, u_minus_j, reltmat, dftb_parameter, xtb_parameter, elec_conf, pao_basis_size) |
| | Set the components of an atomic kind data set.
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| subroutine, public | qs_kind_types::write_qs_kind_set (qs_kind_set, subsys_section) |
| | Write an atomic kind set data set to the output unit.
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| subroutine, public | qs_kind_types::write_gto_basis_sets (qs_kind_set, subsys_section) |
| | Write all the GTO basis sets of an atomic kind set to the output unit (for the printing of the unnormalized basis sets as read from database).
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| subroutine, public | qs_kind_types::init_atom_electronic_state (atomic_kind, qs_kind, ncalc, ncore, nelem, edelta) |
| | ...
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| subroutine, public | qs_kind_types::set_pseudo_state (econf, z, ncalc, ncore, nelem) |
| | ...
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| logical function, public | qs_kind_types::has_nlcc (qs_kind_set) |
| | finds if a given qs run needs to use nlcc
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| |
1.9.8