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'}