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Please note that this can lead to clashes of ", "filenames."], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_hf_info", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_hf_info_log_print_key", "meta_type":"type-value", "meta_description":[ "This keywords enables the logger for the print_key (a message is printed on ", "screen everytime data, controlled by this print_key, are ", "written)"], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_hf_info", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_hf_info_section_parameters", "meta_type":"type-value", "meta_description":[ "Level starting at which this proprety is ", "printed"], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_hf_info", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_hfx_ri_eps_optimization", "meta_type":"type-value", "meta_description":"Accuracy of iterative RI fit", "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_hfx_ri", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_hfx_ri_eps_screening", "meta_type":"type-value", "meta_description":"Accuracy of geminal integral evaluation", "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_hfx_ri", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_hfx_ri_max_iter", "meta_type":"type-value", "meta_description":"Maximum number of iteration in RI fit", "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_hfx_ri", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_interaction_potential_cutoff_radius", "meta_type":"type-value", "meta_description":[ "Determines cutoff radius for the truncated 1/r potential. Only valid when doing ", "truncated calculation"], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_interaction_potential", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_interaction_potential_omega", "meta_type":"type-value", "meta_description":"Parameter for short/longrange interaction", "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_interaction_potential", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_interaction_potential_potential_type", "meta_type":"type-value", "meta_description":[ "Which interaction potential should be used (Coulomb, longrange or ", "shortrange)."], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_interaction_potential", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_interaction_potential_scale_coulomb", "meta_type":"type-value", "meta_description":[ "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid ", "when doing a mixed potential calculation"], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_interaction_potential", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_interaction_potential_scale_gaussian", "meta_type":"type-value", "meta_description":[ "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid ", "when doing a mixed potential calculation"], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_interaction_potential", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_interaction_potential_scale_longrange", "meta_type":"type-value", "meta_description":[ "Scales Hartree-Fock contribution arising from a longrange potential. Only valid ", "when doing a mixed potential calculation"], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_interaction_potential", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_interaction_potential_t_c_g_data", "meta_type":"type-value", "meta_description":[ "Location of the file t_c_g.dat that contains the data for the evaluation of the ", "truncated gamma function"], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_interaction_potential", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_load_balance_block_size", "meta_type":"type-value", "meta_description":[ "Determines the blocking used for the atomic quartet loops. A proper choice can ", "speedup the calculation. The default (-1) is ", "automatic."], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_load_balance", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_load_balance_nbins", "meta_type":"type-value", "meta_description":[ "Number of bins per process used to group atom ", "quartets."], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_load_balance", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_load_balance_randomize", "meta_type":"type-value", "meta_description":[ "This flag controls the randomization of the bin assignment to processes. For ", "highly ordered input structures with a bad load balance, setting this flag to ", "TRUE might improve."], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_load_balance", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_memory_eps_storage_scaling", "meta_type":"type-value", "meta_description":[ "Scaling factor to scale eps_schwarz. Storage threshold for compression will be ", "EPS_SCHWARZ*EPS_STORAGE_SCALING."], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_memory", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_memory_max_disk_space", "meta_type":"type-value", "meta_description":[ "Defines the maximum amount of disk space [MB] used to store precomputed ", "compressed four-center integrals. If 0, nothing is stored to ", "disk"], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_memory", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_memory_max_memory", "meta_type":"type-value", "meta_description":[ "Defines the maximum amount of memory [MB] to be consumed by the full HFX ", "module. All temporary buffers and helper arrays are subtracted from this ", "number. What remains will be used for storage of integrals. NOTE: This number ", "is assumed to represent the memory available to one MPI process. When running a ", "threaded version, cp2k automatically takes care of distributing the memory ", "among all the threads within a process."], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_memory", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_memory_storage_location", "meta_type":"type-value", "meta_description":[ "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a ", "directory."], "meta_parent_section":"x_cp2k_section_input_atom_method_xc_hf_memory", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_atom_method_xc_hf_memory_treat_forces_in_core", "meta_type":"type-value", "meta_description":[ "Determines whether the derivative ERI's should be stored to RAM or not. Only ", "meaningful when performing Ehrenfest MD. 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All other radius ", "are obtained with the progression factor."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_density_fitting", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_density_fitting_num_gauss", "meta_type":"type-value", "meta_description":[ "Specifies the numbers of gaussian used to fit the QM density for each atomic ", "site."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_density_fitting", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_density_fitting_pfactor", "meta_type":"type-value", "meta_description":[ "Specifies the progression factor for the gaussian exponent for each atomic ", "site."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_density_fitting", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_density_fitting_program_run_info_add_last", "meta_type":"type-value", "meta_description":[ "If the last iteration should be added, and if it should be marked symbolically ", "(with lowercase letter l) or with the iteration number. 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This keyword has to be present if unoccupied states ", "should be localized. This keyword can be repeated several times(useful if you ", "have to specify many indexes)."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_lochomo_restart_file_name", "meta_type":"type-value", "meta_description":[ "File name where to read the MOS fromwhich to restart the localization procedure ", "for occupied states"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_loclumo_restart_file_name", "meta_type":"type-value", "meta_description":[ "File name where to read the MOS fromwhich to restart the localization procedure ", "for unoccupied states"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_max_crazy_angle", "meta_type":"type-value", "meta_description":[ "Largest allowed angle for the crazy rotations algorithm (smaller is slower but ", "more stable)."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_max_iter", "meta_type":"type-value", "meta_description":[ "Maximum number of iterations used for localization ", "methods"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_method", "meta_type":"type-value", "meta_description":"Method of optimization if any", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_min_or_max", "meta_type":"type-value", "meta_description":[ "Requires the maximization of the spread of the ", "wfn"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_operator", "meta_type":"type-value", "meta_description":[ "Type of opertator which defines the spread ", "functional"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_out_iter_each", "meta_type":"type-value", "meta_description":[ "Every how many iterations of the localization algorithm(Jacobi) the tolerance ", "value is printed out"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_restart", "meta_type":"type-value", "meta_description":[ "Restart the localization from a set of orbitals read from a localization ", "restart file."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_section_parameters", "meta_type":"type-value", "meta_description":[ "controls the activation of the MOS localization ", "procedure"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_states", "meta_type":"type-value", "meta_description":[ "Which states to localize, LUMO up to now only available in ", "GPW"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_localize_use_history", "meta_type":"type-value", "meta_description":[ "Generate an improved initial guess based on a history of results, which is ", "useful during MD.Will only work if the number of states to be localized remains ", "constant."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_localize", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_low_spin_roks_energy_scaling", "meta_type":"type-value", "meta_description":[ "The scaling factors for each term added to the total energy.This list should ", "contain one number for each term added to the total ", "energy."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_low_spin_roks", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_low_spin_roks_spin_configuration", "meta_type":"type-value", "meta_description":[ "for each singly occupied orbital, specify if this should be an alpha (=1) or a ", "beta (=2) orbitalThis keyword should be repeated, each repetition corresponding ", "to an additional term."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_low_spin_roks", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_ls_scf_chebyshev_dos_add_last", "meta_type":"type-value", "meta_description":[ "If the last iteration should be added, and if it should be marked symbolically ", "(with lowercase letter l) or with the iteration number. 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Might be useful ", "if the optimization, which scales quadratically in system size, is too ", "expensive."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_distribution", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_distribution_symmetric", "meta_type":"type-value", "meta_description":[ "Take the symmetry of the distribution_2d into ", "account."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_distribution", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_core_charge", "meta_type":"type-value", "meta_description":[ "Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 ", "value"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_cpc", "meta_type":"type-value", "meta_description":[ "Sets precision of the GAPW projection. Overrides EPS_DEFAULT ", "value"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_default", "meta_type":"type-value", "meta_description":[ "Try setting all EPS_xxx to values leading to an energy correct up to ", "EPS_DEFAULT"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_filter_matrix", "meta_type":"type-value", "meta_description":"Sets the threshold for filtering matrix elements.", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_gvg_rspace", "meta_type":"type-value", "meta_description":[ "Sets precision of the realspace KS matrix element integration. Overrides ", "SQRT(EPS_DEFAULT) value"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_kg_orb", "meta_type":"type-value", "meta_description":[ "Sets precision used in coloring the subsets for the Kim-Gordon method. ", "Overrides SQRT(EPS_DEFAULT) value"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_pgf_orb", "meta_type":"type-value", "meta_description":[ "Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) ", "value"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_ppl", "meta_type":"type-value", "meta_description":[ "Adjusts the precision for the local part of the pseudo ", "potential."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_ppnl", "meta_type":"type-value", "meta_description":[ "Sets precision of the non-local part of the pseudo potential. Overrides ", "sqrt(EPS_DEFAULT) value"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_rho", "meta_type":"type-value", "meta_description":[ "Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT ", "value"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_rho_gspace", "meta_type":"type-value", "meta_description":[ "Sets precision of the density mapping in gspace.Overrides EPS_DEFAULT ", "value..Overrides EPS_RHO value"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_eps_rho_rspace", "meta_type":"type-value", "meta_description":[ "Sets precision of the density mapping in rspace.Overrides EPS_DEFAULT ", "value..Overrides EPS_RHO value"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_epsfit", "meta_type":"type-value", "meta_description":[ "GAPW: precision to give the extention of a hard ", "gaussian"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_epsiso", "meta_type":"type-value", "meta_description":[ "GAPW: precision to determine an isolated ", "projector"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_epsrho0", "meta_type":"type-value", "meta_description":[ "GAPW : precision to determine the range of ", "V(rho0-rho0soft)"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_epssvd", "meta_type":"type-value", "meta_description":[ "GAPW: tolerance used in the singular value decomposition of the projector ", "matrix"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_extrapolation", "meta_type":"type-value", "meta_description":[ "Extrapolation strategy for the wavefunction during e.g. MD.PS and ASPC are ", "recommended, see also EXTRAPOLATION_ORDER."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_extrapolation_order", "meta_type":"type-value", "meta_description":[ "Order for the PS or ASPC extrapolation (typically 2-4). Higher order might ", "bring more accuracy, but comes, for large systems, also at some cost. In some ", "cases, a high order extrapolation is not stable, and the order needs to be ", "reduced."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_force_paw", "meta_type":"type-value", "meta_description":[ "Use the GAPW scheme also for atoms with soft basis sets, i.e. the local ", "densities are computed even if hard and soft should be equal. If this keyword ", "is not set to true, those atoms with soft basis sets are treated by a GPW ", "scheme, i.e. the corresponding density contribution goes on the global grid and ", "is expanded in PW. This option nullifies the effect of the GPW_TYPE in the ", "atomic KIND"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_harris_activate", "meta_type":"type-value", "meta_description":"Activates the harris functional.", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_harris", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_harris_harris_energy", "meta_type":"type-value", "meta_description":"Overrides the QS Energy.", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_harris", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_kg_method", "meta_type":"type-value", "meta_description":"Use a Kim-Gordon-like scheme.", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_laddn0", "meta_type":"type-value", "meta_description":[ "GAPW : integer added to the max L of the basis set, used to determine the ", "maximum value of L for the compensation charge ", "density."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_lmaxn0", "meta_type":"type-value", "meta_description":[ "GAPW : max L number for the expansion compensation densities in spherical ", "gaussians"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_lmaxn1", "meta_type":"type-value", "meta_description":[ "GAPW : max L number for expansion of the atomic densities in spherical ", "gaussians"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_ls_scf", "meta_type":"type-value", "meta_description":"Perform a linear scaling SCF", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_map_consistent", "meta_type":"type-value", "meta_description":[ "Compute the exact derivative (Hks) of the energy with respect to the density ", "matrix. This is slightly more expensive than using an approximate computation, ", "but consistent mapping can improve the stability of the SCF procedure, ", "especially for a tight EPS_SCF and a less tight ", "EPS_DEFAULT."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_max_rad_local", "meta_type":"type-value", "meta_description":[ "GAPW : maximum radius of gaussian functions included in the generation of ", "projectors"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_method", "meta_type":"type-value", "meta_description":[ "Specifies the electronic structure method that should be ", "employed"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_mulliken_restraint_atoms", "meta_type":"type-value", "meta_description":[ "Specifies the list of atoms that is summed in the ", "restraint"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_mulliken_restraint", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_mulliken_restraint_strength", "meta_type":"type-value", "meta_description":"force constant of the restraint", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_mulliken_restraint", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_mulliken_restraint_target", "meta_type":"type-value", "meta_description":"target value of the restraint", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_mulliken_restraint", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_optimize_lri_basis_accuracy", "meta_type":"type-value", "meta_description":[ "Target accuracy for the objective function ", "(RHOEND)"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_optimize_lri_basis", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_optimize_lri_basis_condition_weight", "meta_type":"type-value", "meta_description":[ "This keyword allows to give different weight factors to the condition number ", "(LOG(cond) is used)."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_optimize_lri_basis", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_optimize_lri_basis_constrain_exponents_fermi_exp", "meta_type":"type-value", "meta_description":"Exponent in the fermi-like constraint function.", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_optimize_lri_basis_constrain_exponents", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_optimize_lri_basis_constrain_exponents_scale", "meta_type":"type-value", "meta_description":[ "Defines the upper and lower boundaries as (1+scale)*exp and (1-scale)*exp. ", "Fermi-like constraint function"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_optimize_lri_basis_constrain_exponents", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_optimize_lri_basis_degrees_of_freedom", "meta_type":"type-value", "meta_description":[ "Specifies the degrees of freedom in the basis ", "optimization."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_optimize_lri_basis", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_optimize_lri_basis_geometric_sequence", "meta_type":"type-value", "meta_description":[ "Exponents are assumed to be a geometric squence. Only the minimal and maximal ", "exponents of one set are optimized and the other exponents are obtained by ", "geometric progression."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_optimize_lri_basis", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_optimize_lri_basis_max_fun", "meta_type":"type-value", "meta_description":"Maximum number of function evaluations", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_optimize_lri_basis", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_optimize_lri_basis_step_size", "meta_type":"type-value", "meta_description":"Initial step size for search algorithm (RHOBEG)", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_optimize_lri_basis", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_optimize_lri_basis_use_condition_number", "meta_type":"type-value", "meta_description":[ "Determines whether condition number should be part of optimization or ", "not"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_optimize_lri_basis", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_pw_grid", "meta_type":"type-value", "meta_description":"What kind of PW_GRID should be employed", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_pw_grid_blocked", "meta_type":"type-value", "meta_description":[ "Can be used to set the distribution in g-space for the pw grids and their ", "FFT."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_pw_grid_layout", "meta_type":"type-value", "meta_description":[ "Force a particular real-space layout for the plane waves grids. Numbers ≤ 0 ", "mean that this dimension is free, incorrect layouts will be ignored. The ", "default (/-1,-1/) causes CP2K to select a good value, i.e. plane distributed ", "for large grids, more general distribution for small ", "grids."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_quadrature", "meta_type":"type-value", "meta_description":[ "GAPW: algorithm to construct the atomic radial ", "grids"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_s2_restraint_functional_form", "meta_type":"type-value", "meta_description":[ "Specifies the functional form of the term ", "added"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_s2_restraint", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_s2_restraint_strength", "meta_type":"type-value", "meta_description":"force constant of the restraint", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_s2_restraint", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_s2_restraint_target", "meta_type":"type-value", "meta_description":"target value of the restraint", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_s2_restraint", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_scp", "meta_type":"type-value", "meta_description":[ "Introduce additional self-consistent polarization through additional response ", "basis functions (read in through AUX_BASIS."], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_scptb_coordination_cutoff", "meta_type":"type-value", "meta_description":"Define cutoff for coordination number calculation", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_scptb", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_scptb_d3_scaling", "meta_type":"type-value", "meta_description":[ "Scaling parameters (s6,sr6,s8) for the D3 dispersion ", "method,"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_scptb", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_scptb_dispersion", "meta_type":"type-value", "meta_description":"Use dispersion correction", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_scptb", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_scptb_dispersion_parameter_file", "meta_type":"type-value", "meta_description":[ "Specify file that contains the atomic dispersion ", "parameters"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_scptb", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_scptb_dispersion_radius", "meta_type":"type-value", "meta_description":"Define radius of dispersion interaction", "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_scptb", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_scptb_do_ewald", "meta_type":"type-value", "meta_description":[ "Use Ewald type method instead of direct sum for Coulomb ", "interaction"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_scptb", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_scptb_do_scc", "meta_type":"type-value", "meta_description":[ "Use self consistent charge method. Can be used together with DO_SCP to get TB ", "method"], "meta_parent_section":"x_cp2k_section_input_force_eval_dft_qs_scptb", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_dft_qs_scptb_do_scp", "meta_type":"type-value", "meta_description":[ "Use SCP method. 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A range of 3 to 5 Angstroms means ", "that the fitting points are sampled in the region of 3 to 5 Angstroms above the ", "surface which is defined by atom indexes given in ", "ATOM_LIST."], "meta_parent_section":"x_cp2k_section_input_force_eval_properties_resp_periodic_sys", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_properties_resp_periodic_sys_surf_direction", "meta_type":"type-value", "meta_description":[ "Specifies what above the surface means. Defines the ", "direction."], "meta_parent_section":"x_cp2k_section_input_force_eval_properties_resp_periodic_sys", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_properties_resp_restrain_heavies_strength", "meta_type":"type-value", "meta_description":[ "If defined, enforce the restraint of non-hydrogen atoms to zero. Its value is ", "the strength of the restraint on the heavy ", "atoms."], "meta_parent_section":"x_cp2k_section_input_force_eval_properties_resp", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_properties_resp_restrain_heavies_to_zero", "meta_type":"type-value", "meta_description":"Restrain non-hydrogen atoms to zero.", "meta_parent_section":"x_cp2k_section_input_force_eval_properties_resp", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_properties_resp_restraint_atom_coef", "meta_type":"type-value", "meta_description":[ "Defines the coefficient of the atom in this linear restraint. If given, the ", "restraint will be: s*(sum over atom_list c_i * q_i - ", "t)**2"], "meta_parent_section":"x_cp2k_section_input_force_eval_properties_resp_restraint", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_properties_resp_restraint_atom_list", "meta_type":"type-value", "meta_description":[ "Defines the list of atoms involved in this ", "restraint"], "meta_parent_section":"x_cp2k_section_input_force_eval_properties_resp_restraint", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_properties_resp_restraint_strength", "meta_type":"type-value", "meta_description":"the target value for the constraint", "meta_parent_section":"x_cp2k_section_input_force_eval_properties_resp_restraint", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_properties_resp_restraint_target", "meta_type":"type-value", "meta_description":"the target value for the restraint", "meta_parent_section":"x_cp2k_section_input_force_eval_properties_resp_restraint", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_properties_resp_stride", "meta_type":"type-value", "meta_description":[ "The stride (X,Y,Z) used to write the cube file (larger values result in smaller ", "cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all ", "components."], "meta_parent_section":"x_cp2k_section_input_force_eval_properties_resp", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_properties_resp_width", "meta_type":"type-value", "meta_description":[ "Specifies the value of the width of the Gaussian charge distribution carried by ", "each atom. Needs only to be specified when using a periodic Poisson ", "solver."], "meta_parent_section":"x_cp2k_section_input_force_eval_properties_resp", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_a", "meta_type":"type-value", "meta_description":[ "Specify the Cartesian components for the cell vector A. This defines the first ", "column of the h matrix."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_abc", "meta_type":"type-value", "meta_description":[ "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal ", "elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is ", "possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA ", "keyword or alternatively use the keywords A, B, and C. The convention is that A ", "lies along the X-axis, B is in the XY plane."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_alpha_beta_gamma", "meta_type":"type-value", "meta_description":[ "Specify the angles between the vectors A, B and C when using the ABC keyword. ", "The convention is that A lies along the X-axis, B is in the XY plane. 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", "The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is ", "the angle between B and C, BETA is the angle between A and C and GAMMA the ", "angle between A and B."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_b", "meta_type":"type-value", "meta_description":[ "Specify the Cartesian components for the cell vector B. This defines the second ", "column of the h matrix."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_c", "meta_type":"type-value", "meta_description":[ "Specify the Cartesian components for the cell vector C. This defines the third ", "column of the h matrix."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_cell_file_format", "meta_type":"type-value", "meta_description":"Specify the format of the cell file (if used)", "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_cell_file_name", "meta_type":"type-value", "meta_description":[ "Possibility to read the cell from an external ", "file"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_multiple_unit_cell", "meta_type":"type-value", "meta_description":[ "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, ", "assuming it as a unit cell. This keyword affects only the CELL specification. ", "The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in ", "order to affect the coordinates specification."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_periodic", "meta_type":"type-value", "meta_description":[ "Specify the directions for which periodic boundary conditions (PBC) will be ", "applied. Important notice: This applies to the generation of the pair lists as ", "well as to the application of the PBCs to positions. See the POISSON section to ", "specify the periodicity used for the electrostatics. Typically the settings ", "should be the same."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_cell_ref_symmetry", "meta_type":"type-value", "meta_description":"Imposes an initial cell symmetry.", "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell_cell_ref", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_multiple_unit_cell", "meta_type":"type-value", "meta_description":[ "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, ", "assuming it as a unit cell. This keyword affects only the CELL specification. ", "The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in ", "order to affect the coordinates specification."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_periodic", "meta_type":"type-value", "meta_description":[ "Specify the directions for which periodic boundary conditions (PBC) will be ", "applied. Important notice: This applies to the generation of the pair lists as ", "well as to the application of the PBCs to positions. See the POISSON section to ", "specify the periodicity used for the electrostatics. Typically the settings ", "should be the same."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_cell_symmetry", "meta_type":"type-value", "meta_description":"Imposes an initial cell symmetry.", "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_cell", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_center", "meta_type":"type-value", "meta_description":[ "This keyword sets when the qm system is automatically centered. Default is ", "EVERY_STEP."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_center_grid", "meta_type":"type-value", "meta_description":[ "This keyword specifies whether the QM system is centered in units of the grid ", "spacing."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_center_type", "meta_type":"type-value", "meta_description":"How to do the centering", "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_delta_charge", "meta_type":"type-value", "meta_description":[ "Additional net charge relative to that specified in DFT section. Used ", "automatically by force mixing"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_e_coupl", "meta_type":"type-value", "meta_description":[ "Specifies the type of the QM - MM electrostatic ", "coupling."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_eps_mm_rspace", "meta_type":"type-value", "meta_description":[ "Set the threshold for the collocation of the GEEP gaussian functions.this ", "keyword affects only the GAUSS E_COUPLING."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_adaptive_exclude_molecules", "meta_type":"type-value", "meta_description":[ "List of molecule names to exclude from adaptive regions (e.g. big things like ", "proteins)"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge_alpha", "meta_type":"type-value", "meta_description":[ "Specifies the scaling factor that defines the movement along the defined ", "direction"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge_atom_index_1", "meta_type":"type-value", "meta_description":[ "Specifies the index of the first atom defining the direction along which the ", "atom will be added"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge_atom_index_2", "meta_type":"type-value", "meta_description":[ "Specifies the index of the second atom defining the direction along which the ", "atom will be added"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge_charge", "meta_type":"type-value", "meta_description":[ "Specifies the charge for the added source of QM/MM ", "potential"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge_corr_radius", "meta_type":"type-value", "meta_description":[ "Specifies the correction radius used for the QM/MM electrostatic coupling for ", "the added source"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge_radius", "meta_type":"type-value", "meta_description":[ "Specifies the radius used for the QM/MM electrostatic coupling for the added ", "source"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_add_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_alpha_imomm", "meta_type":"type-value", "meta_description":[ "Specifies the scaling factor to be used for projecting the forces on the ", "capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A ", "good guess can be derived from the bond distances of the forcefield: alpha = ", "r_eq(QM-MM) / r_eq(QM-H)."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_corr_radius", "meta_type":"type-value", "meta_description":[ "Overwrite the specification of the correction radius only for the MM atom ", "involved in the link.Default is to use the same correction radius as for the ", "specified type."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_fist_scale_factor", "meta_type":"type-value", "meta_description":[ "Specifies the scaling factor for the MM charge involved in the link QM/MM. This ", "keyword modifies the MM charge in FIST. The modified charge will be used then ", "also for the generation of the QM/MM potential. Default 1.0 i.e. no charge ", "rescaling of the MM atom of the QM/MM link ", "bond."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_link_type", "meta_type":"type-value", "meta_description":[ "Specifies the method to use to treat the defined QM/MM ", "link"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_mm_index", "meta_type":"type-value", "meta_description":[ "Specifies the index of the MM atom involved in the QM/MM link, Default ", "hydrogen."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge_alpha", "meta_type":"type-value", "meta_description":[ "Specifies the scaling factor that defines the movement along the defined ", "direction"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge_atom_index_1", "meta_type":"type-value", "meta_description":[ "Specifies the index of the MM atom involved in the QM/MM link to be ", "moved"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge_atom_index_2", "meta_type":"type-value", "meta_description":[ "Specifies the index of the second atom defining the direction along which the ", "atom will be moved"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge_corr_radius", "meta_type":"type-value", "meta_description":[ "Specifies the correction radius used for the QM/MM electrostatic coupling after ", "movement"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge_radius", "meta_type":"type-value", "meta_description":[ "Specifies the radius used for the QM/MM electrostatic coupling after ", "movement"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link_move_mm_charge", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_qm_index", "meta_type":"type-value", "meta_description":[ "Specifies the index of the QM atom involved in the QM/MM ", "link"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_qm_kind", "meta_type":"type-value", "meta_description":[ "Specifies the element of the QM capping atom involved in the QM/MM ", "link"], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_buffer_links_link", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_buffer_links_link_qmmm_scale_factor", "meta_type":"type-value", "meta_description":[ "Specifies the scaling factor for the MM charge involved in the link QM/MM. 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This keyword can be repeated ", "several times (useful if you have to specify many ", "indexes)."], "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_qm_non_adaptive_qm_kind", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_qm_non_adaptive_qm_kind_section_parameters", "meta_type":"type-value", "meta_description":"The qm kind", "meta_parent_section":"x_cp2k_section_input_force_eval_qmmm_force_mixing_qm_non_adaptive_qm_kind", "meta_data_type":"string" },{ "meta_name":"x_cp2k_input_force_eval_qmmm_force_mixing_r_buf", "meta_type":"type-value", "meta_description":[ "Specify the inner and outer radii of buffer region. 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