def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Scale_c = None
self._name = "P86C"
self._keywords = {'Scale_c': 'SCALE_C'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.E_coupl = None
self.Mm_potential_file_name = None
self.Use_geep_lib = None
self.Nocompatibility = None
self.Eps_mm_rspace = None
self.Spherical_cutoff = None
self.Parallel_scheme = None
self.Center = None
self.Center_type = None
self.Center_grid = None
self.Initial_translation_vector = None
self.Delta_charge = None
self.FORCE_MIXING = _force_mixing1()
self.QM_KIND_list = []
self.MM_KIND_list = []
self.CELL = _cell3()
self.PERIODIC = _periodic5()
self.LINK_list = []
self.INTERPOLATOR = _interpolator8()
self.FORCEFIELD_list = []
self.WALLS = _walls1()
self.IMAGE_CHARGE = _image_charge1()
self.PRINT = _print38()
self._name = "QMMM"
self._keywords = {'Initial_translation_vector': 'INITIAL_TRANSLATION_VECTOR', 'Center': 'CENTER', 'Eps_mm_rspace': 'EPS_MM_RSPACE', 'Nocompatibility': 'NOCOMPATIBILITY', 'Use_geep_lib': 'USE_GEEP_LIB', 'Center_type': 'CENTER_TYPE', 'Parallel_scheme': 'PARALLEL_SCHEME', 'Spherical_cutoff': 'SPHERICAL_CUTOFF', 'E_coupl': 'E_COUPL', 'Center_grid': 'CENTER_GRID', 'Mm_potential_file_name': 'MM_POTENTIAL_FILE_NAME', 'Delta_charge': 'DELTA_CHARGE'}
self._subsections = {'INTERPOLATOR': 'INTERPOLATOR', 'FORCE_MIXING': 'FORCE_MIXING', 'CELL': 'CELL', 'WALLS': 'WALLS', 'PERIODIC': 'PERIODIC', 'PRINT': 'PRINT', 'IMAGE_CHARGE': 'IMAGE_CHARGE'}
self._repeated_subsections = {'QM_KIND': '_qm_kind3', 'LINK': '_link3', 'MM_KIND': '_mm_kind1', 'FORCEFIELD': '_forcefield2'}
self._aliases = {'Ecoupl': 'E_coupl', 'Qmmm_coupling': 'E_coupl'}
self._attributes = ['QM_KIND_list', 'MM_KIND_list', 'LINK_list', 'FORCEFIELD_list']
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Parameter_set = None
self._name = "HCTH"
self._keywords = {'Parameter_set': 'PARAMETER_SET'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Itimes_start = None
self.Avecpu = None
self.Avehugoniot = None
self.Avetemp_baro = None
self.Avepot = None
self.Avekin = None
self.Avetemp = None
self.Avekin_qm = None
self.Avetemp_qm = None
self.Avevol = None
self.Avecell_a = None
self.Avecell_b = None
self.Avecell_c = None
self.Avealpha = None
self.Avebeta = None
self.Avegamma = None
self.Ave_econs = None
self.Ave_press = None
self.Ave_pxx = None
self.Ave_pv_vir = None
self.Ave_pv_tot = None
self.Ave_pv_kin = None
self.Ave_pv_cnstr = None
self.Ave_pv_xc = None
self.Ave_pv_fock_4c = None
self.Ave_colvars = None
self.Ave_mmatrix = None
self._name = "RESTART_AVERAGES"
self._keywords = {'Ave_econs': 'AVE_ECONS', 'Avehugoniot': 'AVEHUGONIOT', 'Ave_pv_xc': 'AVE_PV_XC', 'Ave_pv_vir': 'AVE_PV_VIR', 'Ave_pv_tot': 'AVE_PV_TOT', 'Avekin': 'AVEKIN', 'Avepot': 'AVEPOT', 'Ave_pv_kin': 'AVE_PV_KIN', 'Avealpha': 'AVEALPHA', 'Avebeta': 'AVEBETA', 'Itimes_start': 'ITIMES_START', 'Avegamma': 'AVEGAMMA', 'Ave_pxx': 'AVE_PXX', 'Ave_pv_fock_4c': 'AVE_PV_FOCK_4C', 'Avetemp_qm': 'AVETEMP_QM', 'Avecell_b': 'AVECELL_B', 'Avecell_c': 'AVECELL_C', 'Ave_pv_cnstr': 'AVE_PV_CNSTR', 'Avecell_a': 'AVECELL_A', 'Avekin_qm': 'AVEKIN_QM', 'Avetemp_baro': 'AVETEMP_BARO', 'Avevol': 'AVEVOL', 'Ave_colvars': 'AVE_COLVARS', 'Ave_mmatrix': 'AVE_MMATRIX', 'Avetemp': 'AVETEMP', 'Avecpu': 'AVECPU', 'Ave_press': 'AVE_PRESS'}
def __init__(self):
InputSection.__init__(self)
self.PLANE_list = []
self.POINT_list = []
self._name = "ANGLE_PLANE_PLANE"
self._repeated_subsections = {'PLANE': '_plane3', 'POINT': '_point44'}
self._attributes = ['PLANE_list', 'POINT_list']
def __init__(self):
InputSection.__init__(self)
self.Energy_scaling = None
self.Spin_configuration = []
self._name = "LOW_SPIN_ROKS"
self._keywords = {'Energy_scaling': 'ENERGY_SCALING'}
self._repeated_keywords = {'Spin_configuration': 'SPIN_CONFIGURATION'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Add_last = None
self.Common_iteration_levels = None
self.Filename = None
self.Log_print_key = None
self.Omit_headers = None
self.Ndigits = None
self.Core_hamiltonian = None
self.Density = None
self.Kinetic_energy = None
self.Kohn_sham_matrix = None
self.Matrix_vxc = None
self.Ortho = None
self.Overlap = None
self.Fermi_contact = None
self.Pso = None
self.Efg = None
self.Potential_energy = None
self.Oce_hard = None
self.Oce_soft = None
self.W_matrix = None
self.W_matrix_aux_fit = None
self.Derivatives = None
self.EACH = _each195()
self._name = "AO_MATRICES"
self._keywords = {'Derivatives': 'DERIVATIVES', 'Log_print_key': 'LOG_PRINT_KEY', 'Oce_hard': 'OCE_HARD', 'Density': 'DENSITY', 'Overlap': 'OVERLAP', 'Filename': 'FILENAME', 'W_matrix': 'W_MATRIX', 'Omit_headers': 'OMIT_HEADERS', 'Efg': 'EFG', 'Ndigits': 'NDIGITS', 'Pso': 'PSO', 'Matrix_vxc': 'MATRIX_VXC', 'Core_hamiltonian': 'CORE_HAMILTONIAN', 'Oce_soft': 'OCE_SOFT', 'W_matrix_aux_fit': 'W_MATRIX_AUX_FIT', 'Ortho': 'ORTHO', 'Add_last': 'ADD_LAST', 'Potential_energy': 'POTENTIAL_ENERGY', 'Kohn_sham_matrix': 'KOHN_SHAM_MATRIX', 'Fermi_contact': 'FERMI_CONTACT', 'Common_iteration_levels': 'COMMON_ITERATION_LEVELS', 'Kinetic_energy': 'KINETIC_ENERGY'}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Strength = None
self.Target = None
self.Functional_form = None
self._name = "S2_RESTRAINT"
self._keywords = {'Strength': 'STRENGTH', 'Target': 'TARGET', 'Functional_form': 'FUNCTIONAL_FORM'}
def __init__(self):
InputSection.__init__(self)
self.Max_iter = None
self.Eps_conv = None
self._name = "CPHF"
self._keywords = {'Eps_conv': 'EPS_CONV', 'Max_iter': 'MAX_ITER'}
self._aliases = {'Max_num_iter': 'Max_iter'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Scale_x = None
self._name = "OPTX"
self._keywords = {'Scale_x': 'SCALE_X'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.MSD_KIND = _msd_kind1()
self.MSD_MOLECULE = _msd_molecule1()
self.DISPLACED_ATOM = _displaced_atom1()
self._name = "PRINT"
self._subsections = {'MSD_KIND': 'MSD_KIND', 'MSD_MOLECULE': 'MSD_MOLECULE', 'DISPLACED_ATOM': 'DISPLACED_ATOM'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Add_last = None
self.Common_iteration_levels = None
self.Filename = None
self.Log_print_key = None
self.Unit = None
self.Sab_orb = None
self.Sab_aux_fit = None
self.Sab_aux_fit_vs_orb = None
self.Sab_scp = None
self.Sab_vdw = None
self.Sab_cn = None
self.Sac_ae = None
self.Sac_ppl = None
self.Sap_ppnl = None
self.Sap_oce = None
self.Sab_se = None
self.Sab_lrc = None
self.Sab_tbe = None
self.Sab_core = None
self.Soo_list = None
self.Sip_list = None
self.EACH = _each193()
self._name = "NEIGHBOR_LISTS"
self._keywords = {'Sab_vdw': 'SAB_VDW', 'Sab_aux_fit': 'SAB_AUX_FIT', 'Log_print_key': 'LOG_PRINT_KEY', 'Sab_orb': 'SAB_ORB', 'Sab_cn': 'SAB_CN', 'Sip_list': 'SIP_LIST', 'Common_iteration_levels': 'COMMON_ITERATION_LEVELS', 'Sap_ppnl': 'SAP_PPNL', 'Sab_scp': 'SAB_SCP', 'Filename': 'FILENAME', 'Sab_core': 'SAB_CORE', 'Soo_list': 'SOO_LIST', 'Sac_ae': 'SAC_AE', 'Sab_se': 'SAB_SE', 'Add_last': 'ADD_LAST', 'Sab_aux_fit_vs_orb': 'SAB_AUX_FIT_VS_ORB', 'Sab_tbe': 'SAB_TBE', 'Sab_lrc': 'SAB_LRC', 'Sac_ppl': 'SAC_PPL', 'Unit': 'UNIT', 'Sap_oce': 'SAP_OCE'}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Beta = None
self.Rho_zero = None
self._name = "FATTEBERT-GYGI"
self._keywords = {'Beta': 'BETA', 'Rho_zero': 'RHO_ZERO'}
self._aliases = {'Rho0': 'Rho_zero'}
def __init__(self):
InputSection.__init__(self)
self.Parmtype = None
self.Parm_file_name = None
self.Vdw_scale14 = None
self.Ei_scale14 = None
self.Shift_cutoff = None
self.Do_nonbonded = None
self.Ignore_missing_critical_params = None
self.Multiple_potential = None
self.Zbl_scattering = None
self.SPLINE_list = []
self.NONBONDED = _nonbonded1()
self.NONBONDED14 = _nonbonded141()
self.CHARGE_list = []
self.CHARGES = _charges1()
self.SHELL_list = []
self.BOND_list = []
self.BEND_list = []
self.TORSION_list = []
self.IMPROPER_list = []
self.OPBEND_list = []
self.DIPOLE_list = []
self.QUADRUPOLE_list = []
self._name = "FORCEFIELD"
self._keywords = {'Shift_cutoff': 'SHIFT_CUTOFF', 'Ignore_missing_critical_params': 'IGNORE_MISSING_CRITICAL_PARAMS', 'Parmtype': 'PARMTYPE', 'Vdw_scale14': 'VDW_SCALE14', 'Multiple_potential': 'MULTIPLE_POTENTIAL', 'Zbl_scattering': 'ZBL_SCATTERING', 'Parm_file_name': 'PARM_FILE_NAME', 'Do_nonbonded': 'DO_NONBONDED', 'Ei_scale14': 'EI_SCALE14'}
self._subsections = {'CHARGES': 'CHARGES', 'NONBONDED': 'NONBONDED', 'NONBONDED14': 'NONBONDED14'}
self._repeated_subsections = {'OPBEND': '_opbend1', 'SHELL': '_shell2', 'DIPOLE': '_dipole2', 'IMPROPER': '_improper1', 'CHARGE': '_charge3', 'BEND': '_bend1', 'QUADRUPOLE': '_quadrupole1', 'BOND': '_bond1', 'SPLINE': '_spline1', 'TORSION': '_torsion1'}
self._attributes = ['SPLINE_list', 'CHARGE_list', 'SHELL_list', 'BOND_list', 'BEND_list', 'TORSION_list', 'IMPROPER_list', 'OPBEND_list', 'DIPOLE_list', 'QUADRUPOLE_list']
def __init__(self):
InputSection.__init__(self)
self.Alpha = None
self.Beta = None
self.K_rho = None
self._name = "SAOP"
self._keywords = {'Alpha': 'ALPHA', 'Beta': 'BETA', 'K_rho': 'K_RHO'}
def __init__(self):
InputSection.__init__(self)
self.Def_type = None
self.Atoms = None
self.Normal_vector = None
self._name = "PLANE"
self._keywords = {'Def_type': 'DEF_TYPE', 'Normal_vector': 'NORMAL_VECTOR', 'Atoms': 'ATOMS'}
def __init__(self):
InputSection.__init__(self)
self.P = None
self.Proc_per_replica = None
self.Num_steps = None
self.Max_step = None
self.Iteration = None
self.Temp = None
self.T_tol = None
self.Dt = None
self.Harm_int = None
self.Nrespa = None
self.Transformation = None
self.Propagator = None
self.Fix_centroid_pos = None
self.NORMALMODE = _normalmode1()
self.STAGING = _staging1()
self.BEADS = _beads1()
self.NOSE = _nose6()
self.GLE = _gle4()
self.PILE = _pile1()
self.PIGLET = _piglet1()
self.INIT = _init1()
self.HELIUM = _helium1()
self.PRINT = _print15()
self._name = "PINT"
self._keywords = {'T_tol': 'T_TOL', 'Fix_centroid_pos': 'FIX_CENTROID_POS', 'Max_step': 'MAX_STEP', 'Temp': 'TEMP', 'Iteration': 'ITERATION', 'Num_steps': 'NUM_STEPS', 'Propagator': 'PROPAGATOR', 'Harm_int': 'HARM_INT', 'P': 'P', 'Nrespa': 'NRESPA', 'Proc_per_replica': 'PROC_PER_REPLICA', 'Dt': 'DT', 'Transformation': 'TRANSFORMATION'}
self._subsections = {'BEADS': 'BEADS', 'STAGING': 'STAGING', 'PIGLET': 'PIGLET', 'GLE': 'GLE', 'NORMALMODE': 'NORMALMODE', 'INIT': 'INIT', 'PILE': 'PILE', 'NOSE': 'NOSE', 'PRINT': 'PRINT', 'HELIUM': 'HELIUM'}
self._aliases = {'Temp_to': 'T_tol'}
def __init__(self):
InputSection.__init__(self)
self.Basis_type = None
self.Num_gto = None
self.Num_slater = None
self.Start_index = None
self.S_exponents = None
self.P_exponents = None
self.D_exponents = None
self.F_exponents = None
self.S_quantum_numbers = None
self.P_quantum_numbers = None
self.D_quantum_numbers = None
self.F_quantum_numbers = None
self.Geometrical_factor = None
self.Geo_start_value = None
self.Basis_set_file_name = None
self.Basis_set = None
self.Quadrature = None
self.Grid_points = None
self.Eps_eigenvalue = None
self.BASIS = _basis3()
self._name = "PP_BASIS"
self._keywords = {'Eps_eigenvalue': 'EPS_EIGENVALUE', 'Grid_points': 'GRID_POINTS', 'D_exponents': 'D_EXPONENTS', 'Num_gto': 'NUM_GTO', 'D_quantum_numbers': 'D_QUANTUM_NUMBERS', 'S_quantum_numbers': 'S_QUANTUM_NUMBERS', 'F_exponents': 'F_EXPONENTS', 'Basis_set_file_name': 'BASIS_SET_FILE_NAME', 'Num_slater': 'NUM_SLATER', 'Quadrature': 'QUADRATURE', 'Geometrical_factor': 'GEOMETRICAL_FACTOR', 'F_quantum_numbers': 'F_QUANTUM_NUMBERS', 'P_exponents': 'P_EXPONENTS', 'Geo_start_value': 'GEO_START_VALUE', 'Basis_set': 'BASIS_SET', 'Basis_type': 'BASIS_TYPE', 'P_quantum_numbers': 'P_QUANTUM_NUMBERS', 'S_exponents': 'S_EXPONENTS', 'Start_index': 'START_INDEX'}
self._subsections = {'BASIS': 'BASIS'}
self._aliases = {'Orbital_basis_set': 'Basis_set', 'Orb_basis': 'Basis_set'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Lambda = None
self._name = "LYP_ADIABATIC"
self._keywords = {'Lambda': 'LAMBDA'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Max_iter_lumo = None
self.Eps_lumo = None
self.Max_scf = None
self.Max_scf_history = None
self.Max_diis = None
self.Level_shift = None
self.Eps_scf = None
self.Eps_scf_history = None
self.Cholesky = None
self.Eps_eigval = None
self.Eps_diis = None
self.Scf_guess = None
self.Nrow_block = None
self.Ncol_block = None
self.Added_mos = None
self.Roks_scheme = None
self.Roks_f = None
self.Roks_parameters = None
self.OT = _ot1()
self.DIAGONALIZATION = _diagonalization1()
self.OUTER_SCF = _outer_scf1()
self.SMEAR = _smear1()
self.MIXING = _mixing2()
self.PRINT = _print18()
self._name = "SCF"
self._keywords = {'Roks_scheme': 'ROKS_SCHEME', 'Cholesky': 'CHOLESKY', 'Max_scf_history': 'MAX_SCF_HISTORY', 'Level_shift': 'LEVEL_SHIFT', 'Added_mos': 'ADDED_MOS', 'Max_diis': 'MAX_DIIS', 'Roks_f': 'ROKS_F', 'Ncol_block': 'NCOL_BLOCK', 'Eps_diis': 'EPS_DIIS', 'Max_iter_lumo': 'MAX_ITER_LUMO', 'Eps_scf': 'EPS_SCF', 'Nrow_block': 'NROW_BLOCK', 'Roks_parameters': 'ROKS_PARAMETERS', 'Max_scf': 'MAX_SCF', 'Eps_scf_history': 'EPS_SCF_HISTORY', 'Scf_guess': 'SCF_GUESS', 'Eps_lumo': 'EPS_LUMO', 'Eps_eigval': 'EPS_EIGVAL'}
self._subsections = {'SMEAR': 'SMEAR', 'OUTER_SCF': 'OUTER_SCF', 'PRINT': 'PRINT', 'MIXING': 'MIXING', 'DIAGONALIZATION': 'DIAGONALIZATION', 'OT': 'OT'}
self._aliases = {'Max_iter_lumos': 'Max_iter_lumo', 'F_roks': 'Roks_f', 'Max_scf_hist': 'Max_scf_history', 'Eps_lumos': 'Eps_lumo', 'Roks_parameter': 'Roks_parameters', 'Eps_scf_hist': 'Eps_scf_history', 'Max_diis_buffer_size': 'Max_diis', 'Lshift': 'Level_shift'}
def __init__(self):
InputSection.__init__(self)
self.Cutoff = None
self.Rc_taper = None
self.Rc_range = None
self._name = "EXCHANGE"
self._keywords = {'Cutoff': 'CUTOFF', 'Rc_taper': 'RC_TAPER', 'Rc_range': 'RC_RANGE'}
def __init__(self):
InputSection.__init__(self)
self.Coord_file_name = None
self.COORD = _coord13()
self._name = "FRAME"
self._keywords = {'Coord_file_name': 'COORD_FILE_NAME'}
self._subsections = {'COORD': 'COORD'}
def __init__(self):
InputSection.__init__(self)
self.Unix = None
self.Port = None
self.Host = None
self._name = "DRIVER"
self._keywords = {'Unix': 'UNIX', 'Host': 'HOST', 'Port': 'PORT'}
def __init__(self):
InputSection.__init__(self)
self.Potential_type = None
self.Truncation_radius = None
self.Tshpsc_data = None
self._name = "INTERACTION_POTENTIAL"
self._keywords = {'Truncation_radius': 'TRUNCATION_RADIUS', 'Tshpsc_data': 'TSHPSC_DATA', 'Potential_type': 'POTENTIAL_TYPE'}
def __init__(self):
InputSection.__init__(self)
self.Quadrature_points = None
self.Size_integ_group = None
self._name = "RI_LAPLACE"
self._keywords = {'Size_integ_group': 'SIZE_INTEG_GROUP', 'Quadrature_points': 'QUADRATURE_POINTS'}
self._aliases = {'Laplace_num_quad_points': 'Quadrature_points', 'Laplace_group_size': 'Size_integ_group'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Mm_index = []
self._name = "QM_KIND"
self._repeated_keywords = {'Mm_index': 'MM_INDEX'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Nel = None
self.L = None
self.N = None
self._name = "BETA"
self._keywords = {'Nel': 'NEL', 'L': 'L', 'N': 'N'}
def __init__(self):
InputSection.__init__(self)
self.THERMOSTAT_INFO = _thermostat_info1()
self.TEMPERATURE = _temperature1()
self.ENERGY = _energy1()
self._name = "PRINT"
self._subsections = {'ENERGY': 'ENERGY', 'THERMOSTAT_INFO': 'THERMOSTAT_INFO', 'TEMPERATURE': 'TEMPERATURE'}
def __init__(self):
InputSection.__init__(self)
self.Ensemble = None
self.Steps = None
self.Timestep = None
self.Step_start_val = None
self.Time_start_val = None
self.Econs_start_val = None
self.Temperature = None
self.Temp_tol = None
self.Temp_kind = None
self.Scale_temp_kind = None
self.Comvel_tol = None
self.Angvel_tol = None
self.Angvel_zero = None
self.Annealing = None
self.Annealing_cell = None
self.Displacement_tol = None
self.LANGEVIN = _langevin1()
self.MSST = _msst1()
self.BAROSTAT = _barostat1()
self.THERMOSTAT = _thermostat2()
self.RESPA = _respa1()
self.SHELL = _shell1()
self.ADIABATIC_DYNAMICS = _adiabatic_dynamics1()
self.VELOCITY_SOFTENING = _velocity_softening1()
self.REFTRAJ = _reftraj1()
self.AVERAGES = _averages1()
self.THERMAL_REGION = _thermal_region1()
self.PRINT = _print12()
self.CASCADE = _cascade1()
self._name = "MD"
self._keywords = {'Annealing_cell': 'ANNEALING_CELL', 'Step_start_val': 'STEP_START_VAL', 'Angvel_tol': 'ANGVEL_TOL', 'Temperature': 'TEMPERATURE', 'Angvel_zero': 'ANGVEL_ZERO', 'Econs_start_val': 'ECONS_START_VAL', 'Timestep': 'TIMESTEP', 'Time_start_val': 'TIME_START_VAL', 'Temp_kind': 'TEMP_KIND', 'Displacement_tol': 'DISPLACEMENT_TOL', 'Temp_tol': 'TEMP_TOL', 'Steps': 'STEPS', 'Annealing': 'ANNEALING', 'Comvel_tol': 'COMVEL_TOL', 'Scale_temp_kind': 'SCALE_TEMP_KIND', 'Ensemble': 'ENSEMBLE'}
self._subsections = {'THERMAL_REGION': 'THERMAL_REGION', 'SHELL': 'SHELL', 'BAROSTAT': 'BAROSTAT', 'THERMOSTAT': 'THERMOSTAT', 'CASCADE': 'CASCADE', 'VELOCITY_SOFTENING': 'VELOCITY_SOFTENING', 'LANGEVIN': 'LANGEVIN', 'RESPA': 'RESPA', 'ADIABATIC_DYNAMICS': 'ADIABATIC_DYNAMICS', 'REFTRAJ': 'REFTRAJ', 'PRINT': 'PRINT', 'AVERAGES': 'AVERAGES', 'MSST': 'MSST'}
self._aliases = {'Temp_to': 'Temp_tol', 'Temperature_tolerance': 'Temp_tol'}
def __init__(self):
InputSection.__init__(self)
self.RUN_INFO = _run_info1()
self.CG_INFO = _cg_info1()
self.RESTART = _restart7()
self._name = "PRINT"
self._subsections = {'RUN_INFO': 'RUN_INFO', 'RESTART': 'RESTART', 'CG_INFO': 'CG_INFO'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Basis_set = []
self.Aux_basis_set = None
self.Ri_aux_basis_set = None
self.Lri_basis_set = None
self.Aux_fit_basis_set = None
self.Elec_conf = None
self.Core_correction = None
self.Element = None
self.Mass = None
self.Potential = None
self.Kg_potential = None
self.Hard_exp_radius = None
self.Max_rad_local = None
self.Rho0_exp_radius = None
self.Lebedev_grid = None
self.Radial_grid = None
self.Mm_radius = None
self.Dftb3_param = None
self.Lmax_dftb = None
self.Mao = None
self.Se_p_orbitals_on_h = None
self.Gpw_type = None
self.Ghost = None
self.No_optimize = None
self.Pao_basis_size = None
self.Pao_potential_maxl = None
self.Pao_potential_beta = None
self.Pao_potential_neighbors = None
self.BASIS_list = []
self.POTENTIAL = _potential2()
self.KG_POTENTIAL = _kg_potential1()
self.DFT_PLUS_U = _dft_plus_u1()
self.BS = _bs1()
self._name = "KIND"
self._keywords = {
'Pao_potential_beta': 'PAO_POTENTIAL_BETA',
'Gpw_type': 'GPW_TYPE',
'Pao_potential_maxl': 'PAO_POTENTIAL_MAXL',
'Dftb3_param': 'DFTB3_PARAM',
'Pao_basis_size': 'PAO_BASIS_SIZE',
'Potential': 'POTENTIAL',
'Se_p_orbitals_on_h': 'SE_P_ORBITALS_ON_H',
'Elec_conf': 'ELEC_CONF',
'Core_correction': 'CORE_CORRECTION',
'Kg_potential': 'KG_POTENTIAL',
'Lmax_dftb': 'LMAX_DFTB',
'Lri_basis_set': 'LRI_BASIS_SET',
'Hard_exp_radius': 'HARD_EXP_RADIUS',
'Mao': 'MAO',
'Ghost': 'GHOST',
'Max_rad_local': 'MAX_RAD_LOCAL',
'Radial_grid': 'RADIAL_GRID',
'Aux_basis_set': 'AUX_BASIS_SET',
'Ri_aux_basis_set': 'RI_AUX_BASIS_SET',
'Pao_potential_neighbors': 'PAO_POTENTIAL_NEIGHBORS',
'No_optimize': 'NO_OPTIMIZE',
'Element': 'ELEMENT',
'Mass': 'MASS',
'Rho0_exp_radius': 'RHO0_EXP_RADIUS',
'Aux_fit_basis_set': 'AUX_FIT_BASIS_SET',
'Mm_radius': 'MM_RADIUS',
'Lebedev_grid': 'LEBEDEV_GRID'
}
self._repeated_keywords = {'Basis_set': 'BASIS_SET'}
self._subsections = {
'BS': 'BS',
'POTENTIAL': 'POTENTIAL',
'KG_POTENTIAL': 'KG_POTENTIAL',
'DFT_PLUS_U': 'DFT_PLUS_U'
}
self._repeated_subsections = {'BASIS': '_basis1'}
self._aliases = {
'Atomic_weight': 'Mass',
'Ri_aux_basis': 'Ri_aux_basis_set',
'Weight': 'Mass',
'Aux_basis': 'Aux_basis_set',
'Lri_basis': 'Lri_basis_set',
'Pot': 'Potential',
'Kg_pot': 'Kg_potential',
'Auxiliary_basis_set': 'Aux_basis_set',
'Ri_mp2_basis_set': 'Ri_aux_basis_set',
'Aux_fit_basis': 'Aux_fit_basis_set',
'Ri_rpa_basis_set': 'Ri_aux_basis_set',
'Auxiliary_fit_basis_set': 'Aux_fit_basis_set',
'Atomic_mass': 'Mass',
'Element_symbol': 'Element'
}
self._attributes = ['Section_parameters', 'BASIS_list']
def __init__(self):
InputSection.__init__(self)
self.POLAR_MATRIX = _polar_matrix1()
self._name = "PRINT"
self._subsections = {'POLAR_MATRIX': 'POLAR_MATRIX'}
def __init__(self):
InputSection.__init__(self)
self.LINK_list = []
self._name = "BUFFER_LINKS"
self._repeated_subsections = {'LINK': '_link2'}
self._attributes = ['LINK_list']
def __init__(self):
InputSection.__init__(self)
self.PROGRAM_RUN_INFO = _program_run_info7()
self._name = "PRINT"
self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self._name = "TF"
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Number_of_shells = None
self._name = "PERIODIC"
self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'}
def __init__(self):
InputSection.__init__(self)
self.Range = None
self.Involved_atoms = None
self._name = "INVOLVED_ATOMS"
self._keywords = {'Involved_atoms': 'INVOLVED_ATOMS', 'Range': 'RANGE'}
def __init__(self):
InputSection.__init__(self)
self.PROGRAM_RUN_INFO = _program_run_info4()
self.ROTATIONAL_INFO = _rotational_info1()
self._name = "PRINT"
self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO', 'ROTATIONAL_INFO': 'ROTATIONAL_INFO'}
def __init__(self):
InputSection.__init__(self)
self.Default_keyword = []
self._name = "SHELL_VELOCITY"
self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'}
self._attributes = ['Default_keyword']
def __init__(self):
InputSection.__init__(self)
self.Nstep = None
self.Iprint = None
self.Nmoves = None
self.Nswapmoves = None
self.Lbias = None
self.Lstop = None
self.Ldiscrete = None
self.Restart = None
self.Nvirial = None
self.Ensemble = None
self.Restart_file_name = None
self.Moves_file_name = None
self.Molecules_file_name = None
self.Coordinate_file_name = None
self.Energy_file_name = None
self.Data_file_name = None
self.Cell_file_name = None
self.Max_disp_file_name = None
self.Box2_file_name = None
self.Pressure = None
self.Temperature = None
self.Virial_temps = None
self.Discrete_step = None
self.Eta = None
self.Randomtoskip = None
self.AVBMC = _avbmc1()
self.MOVE_PROBABILITIES = _move_probabilities1()
self.MOVE_UPDATES = _move_updates1()
self.MAX_DISPLACEMENTS = _max_displacements1()
self._name = "MC"
self._keywords = {
'Lstop': 'LSTOP',
'Nswapmoves': 'NSWAPMOVES',
'Lbias': 'LBIAS',
'Box2_file_name': 'BOX2_FILE_NAME',
'Nvirial': 'NVIRIAL',
'Ensemble': 'ENSEMBLE',
'Temperature': 'TEMPERATURE',
'Data_file_name': 'DATA_FILE_NAME',
'Pressure': 'PRESSURE',
'Restart': 'RESTART',
'Cell_file_name': 'CELL_FILE_NAME',
'Moves_file_name': 'MOVES_FILE_NAME',
'Iprint': 'IPRINT',
'Eta': 'ETA',
'Molecules_file_name': 'MOLECULES_FILE_NAME',
'Virial_temps': 'VIRIAL_TEMPS',
'Randomtoskip': 'RANDOMTOSKIP',
'Max_disp_file_name': 'MAX_DISP_FILE_NAME',
'Restart_file_name': 'RESTART_FILE_NAME',
'Coordinate_file_name': 'COORDINATE_FILE_NAME',
'Nmoves': 'NMOVES',
'Discrete_step': 'DISCRETE_STEP',
'Energy_file_name': 'ENERGY_FILE_NAME',
'Ldiscrete': 'LDISCRETE',
'Nstep': 'NSTEP'
}
self._subsections = {
'AVBMC': 'AVBMC',
'MOVE_UPDATES': 'MOVE_UPDATES',
'MAX_DISPLACEMENTS': 'MAX_DISPLACEMENTS',
'MOVE_PROBABILITIES': 'MOVE_PROBABILITIES'
}
def __init__(self):
InputSection.__init__(self)
self.Ncells = None
self._name = "GA"
self._keywords = {'Ncells': 'NCELLS'}
def __init__(self):
InputSection.__init__(self)
self.Default_keyword = None
self._name = "MASS"
self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'}
self._attributes = ['Default_keyword']
def __init__(self):
InputSection.__init__(self)
self.File_vxc = None
self._name = "EXTERNAL_VXC"
self._keywords = {'File_vxc': 'FILE_VXC'}
def __init__(self):
InputSection.__init__(self)
self.FRAGMENT_list = []
self._name = "FORCE_EVAL_EMBED"
self._repeated_subsections = {'FRAGMENT': '_fragment3'}
self._attributes = ['FRAGMENT_list']
def __init__(self):
InputSection.__init__(self)
self.Colvar = None
self._name = "UVAR"
self._keywords = {'Colvar': 'COLVAR'}
def __init__(self):
InputSection.__init__(self)
self.Scf_type = None
self._name = "WAVELET"
self._keywords = {'Scf_type': 'SCF_TYPE'}
def __init__(self):
InputSection.__init__(self)
self.T0 = None
self.Sigma = None
self._name = "GAUSSIAN_ENV"
self._keywords = {'Sigma': 'SIGMA', 'T0': 'T0'}
def __init__(self):
InputSection.__init__(self)
self.Big_send = None
self._name = "DIRECT_CANONICAL"
self._keywords = {'Big_send': 'BIG_SEND'}
def __init__(self):
InputSection.__init__(self)
self.Alpha = None
self.Rel_cutoff = None
self._name = "MT"
self._keywords = {'Alpha': 'ALPHA', 'Rel_cutoff': 'REL_CUTOFF'}
def __init__(self):
InputSection.__init__(self)
self.Restart_file_name = None
self.Binary_restart_file_name = None
self.Restart_default = None
self.Restart_counters = None
self.Restart_pos = None
self.Restart_vel = None
self.Restart_randomg = None
self.Restart_shell_pos = None
self.Restart_core_pos = None
self.Restart_optimize_input_variables = None
self.Restart_shell_velocity = None
self.Restart_core_velocity = None
self.Restart_barostat = None
self.Restart_barostat_thermostat = None
self.Restart_shell_thermostat = None
self.Restart_thermostat = None
self.Restart_cell = None
self.Restart_metadynamics = None
self.Restart_walkers = None
self.Restart_band = None
self.Restart_qmmm = None
self.Restart_constraint = None
self.Restart_bsse = None
self.Restart_dimer = None
self.Restart_averages = None
self.Restart_rtp = None
self.Custom_path = []
self.Restart_pint_pos = None
self.Restart_pint_vel = None
self.Restart_pint_nose = None
self.Restart_pint_gle = None
self.Restart_helium_pos = None
self.Restart_helium_permutation = None
self.Restart_helium_force = None
self.Restart_helium_rng = None
self.Restart_helium_densities = None
self.Restart_helium_averages = None
self._name = "EXT_RESTART"
self._keywords = {
'Restart_default': 'RESTART_DEFAULT',
'Restart_file_name': 'RESTART_FILE_NAME',
'Restart_pint_gle': 'RESTART_PINT_GLE',
'Restart_bsse': 'RESTART_BSSE',
'Restart_core_pos': 'RESTART_CORE_POS',
'Restart_helium_rng': 'RESTART_HELIUM_RNG',
'Restart_shell_velocity': 'RESTART_SHELL_VELOCITY',
'Restart_randomg': 'RESTART_RANDOMG',
'Restart_shell_thermostat': 'RESTART_SHELL_THERMOSTAT',
'Restart_counters': 'RESTART_COUNTERS',
'Restart_constraint': 'RESTART_CONSTRAINT',
'Binary_restart_file_name': 'BINARY_RESTART_FILE_NAME',
'Restart_averages': 'RESTART_AVERAGES',
'Restart_pint_vel': 'RESTART_PINT_VEL',
'Restart_vel': 'RESTART_VEL',
'Restart_barostat_thermostat': 'RESTART_BAROSTAT_THERMOSTAT',
'Restart_core_velocity': 'RESTART_CORE_VELOCITY',
'Restart_pos': 'RESTART_POS',
'Restart_rtp': 'RESTART_RTP',
'Restart_walkers': 'RESTART_WALKERS',
'Restart_pint_nose': 'RESTART_PINT_NOSE',
'Restart_barostat': 'RESTART_BAROSTAT',
'Restart_cell': 'RESTART_CELL',
'Restart_optimize_input_variables':
'RESTART_OPTIMIZE_INPUT_VARIABLES',
'Restart_band': 'RESTART_BAND',
'Restart_qmmm': 'RESTART_QMMM',
'Restart_helium_force': 'RESTART_HELIUM_FORCE',
'Restart_helium_permutation': 'RESTART_HELIUM_PERMUTATION',
'Restart_metadynamics': 'RESTART_METADYNAMICS',
'Restart_helium_averages': 'RESTART_HELIUM_AVERAGES',
'Restart_helium_pos': 'RESTART_HELIUM_POS',
'Restart_shell_pos': 'RESTART_SHELL_POS',
'Restart_thermostat': 'RESTART_THERMOSTAT',
'Restart_dimer': 'RESTART_DIMER',
'Restart_pint_pos': 'RESTART_PINT_POS',
'Restart_helium_densities': 'RESTART_HELIUM_DENSITIES'
}
self._repeated_keywords = {'Custom_path': 'CUSTOM_PATH'}
self._aliases = {
'Binary_restart_file': 'Binary_restart_file_name',
'External_file': 'Restart_file_name'
}
def __init__(self):
InputSection.__init__(self)
self.File_vxc = None
self.Grid_tol = None
self._name = "EXTERNAL_VXC"
self._keywords = {'Grid_tol': 'GRID_TOL', 'File_vxc': 'FILE_VXC'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Algorithm = None
self.Irac_degree = None
self.Max_irac = None
self.Mixed_precision = None
self.Ortho_irac = None
self.Eps_irac_filter_matrix = None
self.Eps_irac = None
self.Eps_irac_quick_exit = None
self.Eps_irac_switch = None
self.On_the_fly_loc = None
self.Minimizer = None
self.Safe_diis = None
self.N_history_vec = None
self.Broyden_beta = None
self.Broyden_gamma = None
self.Broyden_sigma = None
self.Broyden_eta = None
self.Broyden_omega = None
self.Broyden_sigma_decrease = None
self.Broyden_sigma_min = None
self.Broyden_forget_history = None
self.Broyden_adaptive_sigma = None
self.Broyden_enable_flip = None
self.Linesearch = None
self.Stepsize = None
self.Gold_target = None
self.Preconditioner = None
self.Precond_solver = None
self.Energy_gap = None
self.Eps_taylor = None
self.Max_taylor = None
self.Rotation = None
self.Energies = None
self.Occupation_preconditioner = None
self.Nondiag_energy = None
self.Nondiag_energy_strength = None
self._name = "OT"
self._keywords = {
'Ortho_irac': 'ORTHO_IRAC',
'Max_irac': 'MAX_IRAC',
'Broyden_sigma_decrease': 'BROYDEN_SIGMA_DECREASE',
'Energies': 'ENERGIES',
'N_history_vec': 'N_HISTORY_VEC',
'Eps_irac': 'EPS_IRAC',
'Nondiag_energy': 'NONDIAG_ENERGY',
'Broyden_adaptive_sigma': 'BROYDEN_ADAPTIVE_SIGMA',
'Occupation_preconditioner': 'OCCUPATION_PRECONDITIONER',
'Safe_diis': 'SAFE_DIIS',
'Preconditioner': 'PRECONDITIONER',
'Broyden_enable_flip': 'BROYDEN_ENABLE_FLIP',
'Stepsize': 'STEPSIZE',
'Irac_degree': 'IRAC_DEGREE',
'Broyden_omega': 'BROYDEN_OMEGA',
'Eps_taylor': 'EPS_TAYLOR',
'On_the_fly_loc': 'ON_THE_FLY_LOC',
'Broyden_beta': 'BROYDEN_BETA',
'Minimizer': 'MINIMIZER',
'Energy_gap': 'ENERGY_GAP',
'Eps_irac_filter_matrix': 'EPS_IRAC_FILTER_MATRIX',
'Algorithm': 'ALGORITHM',
'Eps_irac_switch': 'EPS_IRAC_SWITCH',
'Broyden_forget_history': 'BROYDEN_FORGET_HISTORY',
'Gold_target': 'GOLD_TARGET',
'Broyden_sigma': 'BROYDEN_SIGMA',
'Broyden_gamma': 'BROYDEN_GAMMA',
'Rotation': 'ROTATION',
'Eps_irac_quick_exit': 'EPS_IRAC_QUICK_EXIT',
'Broyden_eta': 'BROYDEN_ETA',
'Max_taylor': 'MAX_TAYLOR',
'Precond_solver': 'PRECOND_SOLVER',
'Nondiag_energy_strength': 'NONDIAG_ENERGY_STRENGTH',
'Broyden_sigma_min': 'BROYDEN_SIGMA_MIN',
'Mixed_precision': 'MIXED_PRECISION',
'Linesearch': 'LINESEARCH'
}
self._aliases = {
'Epstaylor': 'Eps_taylor',
'Ndiis': 'N_history_vec',
'Line_search': 'Linesearch',
'Safer_diis': 'Safe_diis',
'N_diis': 'N_history_vec',
'N_broyden': 'N_history_vec'
}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Force_eval_order = None
self.Multiple_subsys = None
self._name = "MULTIPLE_FORCE_EVALS"
self._keywords = {'Multiple_subsys': 'MULTIPLE_SUBSYS', 'Force_eval_order': 'FORCE_EVAL_ORDER'}
def __init__(self):
InputSection.__init__(self)
self.MS_RESTART = _ms_restart1()
self._name = "PRINT"
self._subsections = {'MS_RESTART': 'MS_RESTART'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.BECKE88 = _becke882()
self.LYP_ADIABATIC = _lyp_adiabatic2()
self.BECKE88_LR_ADIABATIC = _becke88_lr_adiabatic2()
self.BECKE88_LR = _becke88_lr2()
self.LYP = _lyp2()
self.PADE = _pade2()
self.HCTH_list = []
self.OPTX = _optx2()
self.LIBXC = _libxc2()
self.KE_LIBXC = _ke_libxc2()
self.CS1 = _cs12()
self.XGGA_list = []
self.KE_GGA_list = []
self.P86C = _p86c2()
self.PW92_list = []
self.PZ81_list = []
self.TFW = _tfw2()
self.TF = _tf2()
self.VWN = _vwn2()
self.XALPHA_list = []
self.TPSS = _tpss2()
self.PBE = _pbe2()
self.XWPBE = _xwpbe2()
self.BECKE97 = _becke972()
self.BECKE_ROUSSEL = _becke_roussel2()
self.LDA_HOLE_T_C_LR = _lda_hole_t_c_lr2()
self.PBE_HOLE_T_C_LR = _pbe_hole_t_c_lr2()
self.GV09 = _gv092()
self.BEEF = _beef2()
self._name = "XC_FUNCTIONAL"
self._subsections = {
'BECKE88_LR': 'BECKE88_LR',
'BECKE88_LR_ADIABATIC': 'BECKE88_LR_ADIABATIC',
'P86C': 'P86C',
'TPSS': 'TPSS',
'LDA_HOLE_T_C_LR': 'LDA_HOLE_T_C_LR',
'PBE_HOLE_T_C_LR': 'PBE_HOLE_T_C_LR',
'LYP': 'LYP',
'LYP_ADIABATIC': 'LYP_ADIABATIC',
'OPTX': 'OPTX',
'TF': 'TF',
'CS1': 'CS1',
'BECKE88': 'BECKE88',
'BECKE97': 'BECKE97',
'LIBXC': 'LIBXC',
'PADE': 'PADE',
'PBE': 'PBE',
'GV09': 'GV09',
'KE_LIBXC': 'KE_LIBXC',
'BEEF': 'BEEF',
'XWPBE': 'XWPBE',
'VWN': 'VWN',
'BECKE_ROUSSEL': 'BECKE_ROUSSEL',
'TFW': 'TFW'
}
self._repeated_subsections = {
'XALPHA': '_xalpha2',
'HCTH': '_hcth2',
'PZ81': '_pz812',
'KE_GGA': '_ke_gga2',
'PW92': '_pw922',
'XGGA': '_xgga2'
}
self._attributes = [
'Section_parameters', 'HCTH_list', 'XGGA_list', 'KE_GGA_list',
'PW92_list', 'PZ81_list', 'XALPHA_list'
]
def __init__(self):
InputSection.__init__(self)
self.Max_force = None
self._name = "RESCALE_FORCES"
self._keywords = {'Max_force': 'MAX_FORCE'}
def __init__(self):
InputSection.__init__(self)
self.K = None
self._name = "RESTRAINT"
self._keywords = {'K': 'K'}
def __init__(self):
InputSection.__init__(self)
self.Ensemble = None
self.Steps = None
self.Timestep = None
self.Step_start_val = None
self.Time_start_val = None
self.Econs_start_val = None
self.Temperature = None
self.Temp_tol = None
self.Temp_kind = None
self.Scale_temp_kind = None
self.Comvel_tol = None
self.Angvel_tol = None
self.Angvel_zero = None
self.Annealing = None
self.Annealing_cell = None
self.Displacement_tol = None
self.LANGEVIN = _langevin1()
self.MSST = _msst1()
self.BAROSTAT = _barostat1()
self.THERMOSTAT = _thermostat2()
self.RESPA = _respa1()
self.SHELL = _shell1()
self.ADIABATIC_DYNAMICS = _adiabatic_dynamics1()
self.VELOCITY_SOFTENING = _velocity_softening1()
self.REFTRAJ = _reftraj1()
self.AVERAGES = _averages1()
self.THERMAL_REGION = _thermal_region1()
self.PRINT = _print12()
self.CASCADE = _cascade1()
self._name = "MD"
self._keywords = {
'Annealing_cell': 'ANNEALING_CELL',
'Step_start_val': 'STEP_START_VAL',
'Angvel_tol': 'ANGVEL_TOL',
'Temperature': 'TEMPERATURE',
'Angvel_zero': 'ANGVEL_ZERO',
'Econs_start_val': 'ECONS_START_VAL',
'Timestep': 'TIMESTEP',
'Time_start_val': 'TIME_START_VAL',
'Temp_kind': 'TEMP_KIND',
'Displacement_tol': 'DISPLACEMENT_TOL',
'Temp_tol': 'TEMP_TOL',
'Steps': 'STEPS',
'Annealing': 'ANNEALING',
'Comvel_tol': 'COMVEL_TOL',
'Scale_temp_kind': 'SCALE_TEMP_KIND',
'Ensemble': 'ENSEMBLE'
}
self._subsections = {
'THERMAL_REGION': 'THERMAL_REGION',
'SHELL': 'SHELL',
'BAROSTAT': 'BAROSTAT',
'THERMOSTAT': 'THERMOSTAT',
'CASCADE': 'CASCADE',
'VELOCITY_SOFTENING': 'VELOCITY_SOFTENING',
'LANGEVIN': 'LANGEVIN',
'RESPA': 'RESPA',
'ADIABATIC_DYNAMICS': 'ADIABATIC_DYNAMICS',
'REFTRAJ': 'REFTRAJ',
'PRINT': 'PRINT',
'AVERAGES': 'AVERAGES',
'MSST': 'MSST'
}
self._aliases = {
'Temp_to': 'Temp_tol',
'Temperature_tolerance': 'Temp_tol'
}
def __init__(self):
InputSection.__init__(self)
self.Default_keyword = []
self._name = "COLVAR_FUNC_INFO"
self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'}
self._attributes = ['Default_keyword']
def __init__(self):
InputSection.__init__(self)
self.Bond = None
self._name = "EXCLUDE_VDW_LIST"
self._keywords = {'Bond': 'BOND'}
