def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Method = None
self.Xas_core = None
self.Xas_tot_el = None
self.Xes_core = None
self.Xes_empty_homo = None
self.Dipole_form = None
self.State_type = None
self.State_search = None
self.Atoms_list = []
self.At_list = self.Atoms_list
self.Added_mos = None
self.Max_iter_added = None
self.Eps_added = None
self.Ngauss = None
self.Restart = None
self.Wfn_restart_file_name = None
self.SCF = _scf2()
self.LOCALIZE = _localize1()
self.PRINT = _print35()
self._name = "XAS"
self._keywords = {'Method': 'METHOD', 'Eps_added': 'EPS_ADDED', 'Wfn_restart_file_name': 'WFN_RESTART_FILE_NAME', 'Xas_core': 'XAS_CORE', 'Added_mos': 'ADDED_MOS', 'Xes_empty_homo': 'XES_EMPTY_HOMO', 'State_search': 'STATE_SEARCH', 'Dipole_form': 'DIPOLE_FORM', 'Ngauss': 'NGAUSS', 'Restart': 'RESTART', 'Xes_core': 'XES_CORE', 'Xas_tot_el': 'XAS_TOT_EL', 'Max_iter_added': 'MAX_ITER_ADDED', 'State_type': 'STATE_TYPE'}
self._repeated_keywords = {'Atoms_list': 'ATOMS_LIST'}
self._subsections = {'LOCALIZE': 'LOCALIZE', 'SCF': 'SCF', 'PRINT': 'PRINT'}
self._aliases = {'Dip_form': 'Dipole_form', 'Xas_method': 'Method', 'Restart_file_name': 'Wfn_restart_file_name', 'Type': 'State_type'}
self._repeated_aliases = {'At_list': 'Atoms_list'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Alpha = None
self.Beta = None
self.K_rho = None
self._name = "SAOP"
self._keywords = {'Alpha': 'ALPHA', 'K_rho': 'K_RHO', 'Beta': 'BETA'}
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 = _ot3()
self.DIAGONALIZATION = _diagonalization2()
self.OUTER_SCF = _outer_scf3()
self.SMEAR = _smear2()
self.MIXING = _mixing4()
self.MOM = _mom2()
self.PRINT = _print33()
self._name = "SCF"
self._keywords = {'Roks_scheme': 'ROKS_SCHEME', 'Eps_diis': 'EPS_DIIS', 'Max_scf_history': 'MAX_SCF_HISTORY', 'Roks_f': 'ROKS_F', 'Eps_lumo': 'EPS_LUMO', 'Added_mos': 'ADDED_MOS', 'Eps_scf': 'EPS_SCF', 'Cholesky': 'CHOLESKY', 'Max_scf': 'MAX_SCF', 'Ncol_block': 'NCOL_BLOCK', 'Max_iter_lumo': 'MAX_ITER_LUMO', 'Scf_guess': 'SCF_GUESS', 'Max_diis': 'MAX_DIIS', 'Roks_parameters': 'ROKS_PARAMETERS', 'Eps_scf_history': 'EPS_SCF_HISTORY', 'Level_shift': 'LEVEL_SHIFT', 'Nrow_block': 'NROW_BLOCK', 'Eps_eigval': 'EPS_EIGVAL'}
self._subsections = {'DIAGONALIZATION': 'DIAGONALIZATION', 'PRINT': 'PRINT', 'MOM': 'MOM', 'OUTER_SCF': 'OUTER_SCF', 'MIXING': 'MIXING', 'SMEAR': 'SMEAR', 'OT': 'OT'}
self._aliases = {'Max_iter_lumos': 'Max_iter_lumo', 'Lshift': 'Level_shift', 'Eps_lumos': 'Eps_lumo', 'Max_scf_hist': 'Max_scf_history', 'Eps_scf_hist': 'Eps_scf_history', 'Max_diis_buffer_size': 'Max_diis', 'F_roks': 'Roks_f', 'Roks_parameter': 'Roks_parameters'}
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', 'Atoms': 'ATOMS', 'Normal_vector': 'NORMAL_VECTOR'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Functional = None
self._name = "KE_GGA"
self._keywords = {'Functional': 'FUNCTIONAL'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Memory = None
self.Copy = None
self.Matmul = None
self.Dgemm = None
self.Fft = None
self.Eri = None
self.Clebsch_gordon = None
self.Mpi = None
self.Random_number_generator = None
self.Minimax = None
self.Least_sq_ft = None
self.GRID_INFORMATION = _grid_information1()
self.PROGRAM_RUN_INFO = _program_run_info2()
self.RS_PW_TRANSFER = _rs_pw_transfer1()
self.EIGENSOLVER_list = []
self.PW_TRANSFER_list = []
self.CP_FM_GEMM_list = []
self.CP_DBCSR_list = []
self.ERI_MME_TEST = _eri_mme_test1()
self.SHG_INTEGRALS_TEST = _shg_integrals_test1()
self._name = "TEST"
self._keywords = {'Fft': 'FFT', 'Dgemm': 'DGEMM', 'Eri': 'ERI', 'Least_sq_ft': 'LEAST_SQ_FT', 'Matmul': 'MATMUL', 'Copy': 'COPY', 'Random_number_generator': 'RANDOM_NUMBER_GENERATOR', 'Minimax': 'MINIMAX', 'Memory': 'MEMORY', 'Mpi': 'MPI', 'Clebsch_gordon': 'CLEBSCH_GORDON'}
self._subsections = {'GRID_INFORMATION': 'GRID_INFORMATION', 'ERI_MME_TEST': 'ERI_MME_TEST', 'SHG_INTEGRALS_TEST': 'SHG_INTEGRALS_TEST', 'RS_PW_TRANSFER': 'RS_PW_TRANSFER', 'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'}
self._repeated_subsections = {'CP_FM_GEMM': '_cp_fm_gemm1', 'EIGENSOLVER': '_eigensolver1', 'CP_DBCSR': '_cp_dbcsr1', 'PW_TRANSFER': '_pw_transfer1'}
self._aliases = {'Rng': 'Random_number_generator', 'Clebsch': 'Clebsch_gordon'}
self._attributes = ['EIGENSOLVER_list', 'PW_TRANSFER_list', 'CP_FM_GEMM_list', 'CP_DBCSR_list']
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Max_iter = None
self.Max_crazy_angle = None
self.Crazy_scale = None
self.Crazy_use_diag = None
self.Use_history = None
self.Eps_occupation = None
self.Out_iter_each = None
self.Eps_localization = None
self.Min_or_max = None
self.Method = None
self.Jacobi_fallback = None
self.Restart = None
self.Lochomo_restart_file_name = None
self.Loclumo_restart_file_name = None
self.Operator = None
self.List = []
self.List_unoccupied = []
self.States = None
self.Energy_range = None
self.PRINT = _print36()
self._name = "LOCALIZE"
self._keywords = {'Method': 'METHOD', 'States': 'STATES', 'Loclumo_restart_file_name': 'LOCLUMO_RESTART_FILE_NAME', 'Energy_range': 'ENERGY_RANGE', 'Use_history': 'USE_HISTORY', 'Lochomo_restart_file_name': 'LOCHOMO_RESTART_FILE_NAME', 'Max_iter': 'MAX_ITER', 'Eps_localization': 'EPS_LOCALIZATION', 'Crazy_scale': 'CRAZY_SCALE', 'Max_crazy_angle': 'MAX_CRAZY_ANGLE', 'Crazy_use_diag': 'CRAZY_USE_DIAG', 'Operator': 'OPERATOR', 'Restart': 'RESTART', 'Out_iter_each': 'OUT_ITER_EACH', 'Eps_occupation': 'EPS_OCCUPATION', 'Jacobi_fallback': 'JACOBI_FALLBACK', 'Min_or_max': 'MIN_OR_MAX'}
self._repeated_keywords = {'List_unoccupied': 'LIST_UNOCCUPIED', 'List': 'LIST'}
self._subsections = {'PRINT': 'PRINT'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.R_cutoff = None
self.Type = None
self.Parameter_file_name = None
self.Reference_functional = None
self.Scaling = None
self.Exp_pre = None
self.Eps_cn = None
self.D3_scaling = None
self.D3bj_scaling = None
self.Calculate_c9_term = None
self.Reference_c9_term = None
self.Long_range_correction = None
self.Short_range_correction = None
self.Verbose_output = None
self.D3_exclude_kind = None
self.Kind_coordination_numbers = []
self.Atom_coordination_numbers = []
self.Atomparm = []
self.PRINT_DFTD = _print_dftd5()
self._name = "PAIR_POTENTIAL"
self._keywords = {'Reference_functional': 'REFERENCE_FUNCTIONAL', 'Exp_pre': 'EXP_PRE', 'Short_range_correction': 'SHORT_RANGE_CORRECTION', 'Scaling': 'SCALING', 'Eps_cn': 'EPS_CN', 'Long_range_correction': 'LONG_RANGE_CORRECTION', 'D3bj_scaling': 'D3BJ_SCALING', 'R_cutoff': 'R_CUTOFF', 'Parameter_file_name': 'PARAMETER_FILE_NAME', 'D3_exclude_kind': 'D3_EXCLUDE_KIND', 'Calculate_c9_term': 'CALCULATE_C9_TERM', 'Reference_c9_term': 'REFERENCE_C9_TERM', 'D3_scaling': 'D3_SCALING', 'Type': 'TYPE', 'Verbose_output': 'VERBOSE_OUTPUT'}
self._repeated_keywords = {'Atomparm': 'ATOMPARM', 'Atom_coordination_numbers': 'ATOM_COORDINATION_NUMBERS', 'Kind_coordination_numbers': 'KIND_COORDINATION_NUMBERS'}
self._subsections = {'PRINT_DFTD': 'PRINT_DFTD'}
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.Section_parameters = None
self.Scale_x = None
self._name = "BEEF"
self._keywords = {'Scale_x': 'SCALE_X'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Xc_smooth_rho = None
self.Xc_deriv = None
self.Use_finer_grid = None
self._name = "XC_GRID"
self._keywords = {'Use_finer_grid': 'USE_FINER_GRID', 'Xc_deriv': 'XC_DERIV', 'Xc_smooth_rho': 'XC_SMOOTH_RHO'}
def __init__(self):
InputSection.__init__(self)
self.Oxygens_water = []
self.Oxygens_acid = []
self.Hydrogens = []
self.Pwoh = None
self.Qwoh = None
self.Rwoh = None
self.Paoh = None
self.Qaoh = None
self.Raoh = None
self.Poo = None
self.Qoo = None
self.Roo = None
self.Pm = None
self.Qm = None
self.Nh = None
self.Pcut = None
self.Qcut = None
self.Nc = None
self.Lambda = None
self.Lambda = None
self._name = "ACID_HYDRONIUM_SHELL"
self._keywords = {'Qm': 'QM', 'Poo': 'POO', 'Qwoh': 'QWOH', 'Roo': 'ROO', 'Pwoh': 'PWOH', 'Lambda': 'LAMBDA', 'Paoh': 'PAOH', 'Qoo': 'QOO', 'Nh': 'NH', 'Qaoh': 'QAOH', 'Nc': 'NC', 'Rwoh': 'RWOH', 'Pcut': 'PCUT', 'Qcut': 'QCUT', 'Pm': 'PM', 'Raoh': 'RAOH'}
self._repeated_keywords = {'Oxygens_acid': 'OXYGENS_ACID', 'Hydrogens': 'HYDROGENS', 'Oxygens_water': 'OXYGENS_WATER'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Atoms = []
self._name = "BOND"
self._repeated_keywords = {'Atoms': 'ATOMS'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Method = None
self.Memory = None
self.Scale_s = None
self.Scale_t = None
self.Group_size = None
self.Row_block = None
self.Col_block = None
self.Calc_cond_num = None
self.Ri_metric = None
self.Eri_method = None
self.Minimal_gap = None
self.MP2_INFO = _mp2_info4()
self.DIRECT_CANONICAL = _direct_canonical4()
self.WFC_GPW = _wfc_gpw4()
self.RI_MP2 = _ri_mp24()
self.OPT_RI_BASIS = _opt_ri_basis4()
self.RI_RPA = _ri_rpa4()
self.RI_LAPLACE = _ri_laplace4()
self.CPHF = _cphf4()
self.INTERACTION_POTENTIAL = _interaction_potential12()
self.ERI_MME = _eri_mme6()
self._name = "WF_CORRELATION"
self._keywords = {'Scale_t': 'SCALE_T', 'Method': 'METHOD', 'Scale_s': 'SCALE_S', 'Calc_cond_num': 'CALC_COND_NUM', 'Eri_method': 'ERI_METHOD', 'Row_block': 'ROW_BLOCK', 'Memory': 'MEMORY', 'Ri_metric': 'RI_METRIC', 'Group_size': 'GROUP_SIZE', 'Col_block': 'COL_BLOCK', 'Minimal_gap': 'MINIMAL_GAP'}
self._subsections = {'DIRECT_CANONICAL': 'DIRECT_CANONICAL', 'RI_MP2': 'RI_MP2', 'MP2_INFO': 'MP2_INFO', 'CPHF': 'CPHF', 'OPT_RI_BASIS': 'OPT_RI_BASIS', 'RI_LAPLACE': 'RI_LAPLACE', 'WFC_GPW': 'WFC_GPW', 'ERI_MME': 'ERI_MME', 'INTERACTION_POTENTIAL': 'INTERACTION_POTENTIAL', 'RI_RPA': 'RI_RPA'}
self._aliases = {'Ri': 'Ri_metric', 'Row_block_size': 'Row_block', 'Col_block_size': 'Col_block', 'Number_proc': 'Group_size', 'Calc_condition_number': 'Calc_cond_num'}
def __init__(self):
InputSection.__init__(self)
self.Beta = None
self.Screening = None
self.Weight = None
self._name = "PAO_DESCRIPTOR"
self._keywords = {'Screening': 'SCREENING', 'Weight': 'WEIGHT', 'Beta': 'BETA'}
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.Rclus = 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 = {'Coordinate_file_name': 'COORDINATE_FILE_NAME', 'Cell_file_name': 'CELL_FILE_NAME', 'Restart_file_name': 'RESTART_FILE_NAME', 'Rclus': 'RCLUS', 'Lstop': 'LSTOP', 'Nvirial': 'NVIRIAL', 'Temperature': 'TEMPERATURE', 'Pressure': 'PRESSURE', 'Iprint': 'IPRINT', 'Discrete_step': 'DISCRETE_STEP', 'Data_file_name': 'DATA_FILE_NAME', 'Nstep': 'NSTEP', 'Nswapmoves': 'NSWAPMOVES', 'Moves_file_name': 'MOVES_FILE_NAME', 'Lbias': 'LBIAS', 'Virial_temps': 'VIRIAL_TEMPS', 'Energy_file_name': 'ENERGY_FILE_NAME', 'Nmoves': 'NMOVES', 'Randomtoskip': 'RANDOMTOSKIP', 'Max_disp_file_name': 'MAX_DISP_FILE_NAME', 'Box2_file_name': 'BOX2_FILE_NAME', 'Eta': 'ETA', 'Restart': 'RESTART', 'Ensemble': 'ENSEMBLE', 'Molecules_file_name': 'MOLECULES_FILE_NAME', 'Ldiscrete': 'LDISCRETE'}
self._subsections = {'AVBMC': 'AVBMC', 'MOVE_UPDATES': 'MOVE_UPDATES', 'MOVE_PROBABILITIES': 'MOVE_PROBABILITIES', 'MAX_DISPLACEMENTS': 'MAX_DISPLACEMENTS'}
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.Strength = None
self.Target = None
self.Atoms = None
self._name = "MULLIKEN_RESTRAINT"
self._keywords = {'Atoms': 'ATOMS', 'Strength': 'STRENGTH', 'Target': 'TARGET'}
def __init__(self):
InputSection.__init__(self)
self.Distribution_type = None
self.M_value = None
self.M_ratio = None
self._name = "M-SAMPLING"
self._keywords = {'Distribution_type': 'DISTRIBUTION-TYPE', 'M_value': 'M-VALUE', 'M_ratio': 'M-RATIO'}
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_group_size': 'Size_integ_group', 'Laplace_num_quad_points': 'Quadrature_points'}
def __init__(self):
InputSection.__init__(self)
self.Charge_occup = None
self.Charge_beta = None
self.Charge_extended = None
self.Para_res = None
self.Mol_check = None
self.Use_g96_velocity = None
self.Coord_file_name = None
self.Coord_file_format = None
self.Number_of_atoms = None
self.Conn_file_name = None
self.Conn_file_format = None
self.Disable_exclusion_lists = None
self.Exclude_vdw = None
self.Exclude_ei = None
self.Autogen_exclude_lists = None
self.Multiple_unit_cell = None
self.Memory_progression_factor = None
self.DUMP_PDB = _dump_pdb1()
self.DUMP_PSF = _dump_psf1()
self.EXCLUDE_VDW_LIST = _exclude_vdw_list1()
self.EXCLUDE_EI_LIST = _exclude_ei_list1()
self.CENTER_COORDINATES = _center_coordinates1()
self.GENERATE_list = []
self.MOL_SET = _mol_set1()
self._name = "TOPOLOGY"
self._keywords = {'Memory_progression_factor': 'MEMORY_PROGRESSION_FACTOR', 'Charge_occup': 'CHARGE_OCCUP', 'Charge_beta': 'CHARGE_BETA', 'Mol_check': 'MOL_CHECK', 'Autogen_exclude_lists': 'AUTOGEN_EXCLUDE_LISTS', 'Charge_extended': 'CHARGE_EXTENDED', 'Disable_exclusion_lists': 'DISABLE_EXCLUSION_LISTS', 'Multiple_unit_cell': 'MULTIPLE_UNIT_CELL', 'Conn_file_name': 'CONN_FILE_NAME', 'Para_res': 'PARA_RES', 'Conn_file_format': 'CONN_FILE_FORMAT', 'Exclude_ei': 'EXCLUDE_EI', 'Number_of_atoms': 'NUMBER_OF_ATOMS', 'Exclude_vdw': 'EXCLUDE_VDW', 'Use_g96_velocity': 'USE_G96_VELOCITY', 'Coord_file_format': 'COORD_FILE_FORMAT', 'Coord_file_name': 'COORD_FILE_NAME'}
self._subsections = {'CENTER_COORDINATES': 'CENTER_COORDINATES', 'EXCLUDE_EI_LIST': 'EXCLUDE_EI_LIST', 'DUMP_PDB': 'DUMP_PDB', 'EXCLUDE_VDW_LIST': 'EXCLUDE_VDW_LIST', 'DUMP_PSF': 'DUMP_PSF', 'MOL_SET': 'MOL_SET'}
self._repeated_subsections = {'GENERATE': '_generate1'}
self._aliases = {'Coord_file': 'Coord_file_name', 'Connectivity': 'Conn_file_format', 'Conn_file': 'Conn_file_name', 'Natom': 'Number_of_atoms', 'Natoms': 'Number_of_atoms', 'Charge_o': 'Charge_occup', 'Charge_b': 'Charge_beta', 'Coordinate': 'Coord_file_format'}
self._attributes = ['GENERATE_list']
def __init__(self):
InputSection.__init__(self)
self.Optimizer = None
self.Max_iter = None
self.Max_dr = None
self.Max_force = None
self.Rms_dr = None
self.Rms_force = None
self.Step_start_val = None
self.Type = None
self.External_pressure = None
self.Keep_angles = None
self.Keep_symmetry = None
self.Constraint = None
self.Pressure_tolerance = None
self.LBFGS = _lbfgs3()
self.CG = _cg3()
self.BFGS = _bfgs3()
self.PRINT_list = []
self._name = "CELL_OPT"
self._keywords = {'Keep_symmetry': 'KEEP_SYMMETRY', 'Keep_angles': 'KEEP_ANGLES', 'Max_force': 'MAX_FORCE', 'Constraint': 'CONSTRAINT', 'Step_start_val': 'STEP_START_VAL', 'Rms_dr': 'RMS_DR', 'Pressure_tolerance': 'PRESSURE_TOLERANCE', 'Rms_force': 'RMS_FORCE', 'Optimizer': 'OPTIMIZER', 'Max_iter': 'MAX_ITER', 'Max_dr': 'MAX_DR', 'Type': 'TYPE', 'External_pressure': 'EXTERNAL_PRESSURE'}
self._subsections = {'BFGS': 'BFGS', 'CG': 'CG', 'LBFGS': 'LBFGS'}
self._repeated_subsections = {'PRINT': '_print4'}
self._aliases = {'Minimizer': 'Optimizer'}
self._attributes = ['PRINT_list']
def __init__(self):
InputSection.__init__(self)
self.PLANE_list = []
self.POINT_list = []
self._name = "ANGLE_PLANE_PLANE"
self._repeated_subsections = {'PLANE': '_plane1', 'POINT': '_point8'}
self._attributes = ['PLANE_list', 'POINT_list']
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.Atoms = None
self.Parm_file_name = None
self._name = "EAM"
self._keywords = {'Atoms': 'ATOMS', 'Parm_file_name': 'PARM_FILE_NAME'}
self._aliases = {'Parmfile': 'Parm_file_name'}
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 = _basis5()
self._name = "PP_BASIS"
self._keywords = {'Basis_set': 'BASIS_SET', 'Quadrature': 'QUADRATURE', 'Geometrical_factor': 'GEOMETRICAL_FACTOR', 'D_quantum_numbers': 'D_QUANTUM_NUMBERS', 'Num_gto': 'NUM_GTO', 'S_exponents': 'S_EXPONENTS', 'P_exponents': 'P_EXPONENTS', 'Eps_eigenvalue': 'EPS_EIGENVALUE', 'Basis_type': 'BASIS_TYPE', 'Num_slater': 'NUM_SLATER', 'S_quantum_numbers': 'S_QUANTUM_NUMBERS', 'Start_index': 'START_INDEX', 'Grid_points': 'GRID_POINTS', 'Basis_set_file_name': 'BASIS_SET_FILE_NAME', 'P_quantum_numbers': 'P_QUANTUM_NUMBERS', 'F_quantum_numbers': 'F_QUANTUM_NUMBERS', 'F_exponents': 'F_EXPONENTS', 'Geo_start_value': 'GEO_START_VALUE', 'D_exponents': 'D_EXPONENTS'}
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.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.Atoms_from = []
self.Points_from = self.Atoms_from
self.Atoms_to = []
self.Points_to = self.Atoms_to
self.Atoms_to_b = []
self.Points_to_b = self.Atoms_to_b
self.Kinds_from = []
self.Kinds_to = []
self.Kinds_to_b = []
self.R0 = None
self.Nn = None
self.Nd = None
self.R0_b = None
self.Nn_b = None
self.Nd_b = None
self.POINT_list = []
self._name = "COORDINATION"
self._keywords = {'Nn_b': 'NN_B', 'Nd_b': 'ND_B', 'Nd': 'ND', 'R0_b': 'R0_B', 'Nn': 'NN', 'R0': 'R0'}
self._repeated_keywords = {'Kinds_to': 'KINDS_TO', 'Kinds_to_b': 'KINDS_TO_B', 'Atoms_from': 'ATOMS_FROM', 'Atoms_to': 'ATOMS_TO', 'Kinds_from': 'KINDS_FROM', 'Atoms_to_b': 'ATOMS_TO_B'}
self._repeated_subsections = {'POINT': '_point38'}
self._aliases = {'Expon_denominator_b': 'Nd_b', 'R_0_b': 'R0_b', 'Expon_denominator': 'Nd', 'Expon_numerator_b': 'Nn_b', 'R_0': 'R0', 'Expon_numerator': 'Nn'}
self._repeated_aliases = {'Points_from': 'Atoms_from', 'Points_to': 'Atoms_to', 'Points_to_b': 'Atoms_to_b'}
self._attributes = ['POINT_list']
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.Dielectric_constant = None
self.X_xtnt = None
self.Y_xtnt = None
self.Z_xtnt = None
self.Smoothing_width = None
self._name = "DIELEC_AA_CUBOIDAL"
self._keywords = {
'Z_xtnt': 'Z_XTNT',
'Dielectric_constant': 'DIELECTRIC_CONSTANT',
'Y_xtnt': 'Y_XTNT',
'Smoothing_width': 'SMOOTHING_WIDTH',
'X_xtnt': 'X_XTNT'
}
self._aliases = {
'Zeta': 'Smoothing_width',
'Epsilon': 'Dielectric_constant'
}
def __init__(self):
InputSection.__init__(self)
self.Accuracy = None
self.Step_size = None
self.Max_fun = None
self.Max_init = None
self.Weight_pot_virtual = None
self.Weight_pot_semicore = None
self.Weight_pot_valence = None
self.Weight_pot_node = None
self.Weight_delta_energy = None
self.Weight_electron_configuration = None
self.Weight_method = None
self.Target_pot_virtual = None
self.Target_pot_valence = None
self.Target_pot_semicore = None
self.Target_delta_energy = None
self.Target_psir0 = None
self.Weight_psir0 = None
self.Rcov_multiplication = None
self.Semicore_level = None
self._name = "POWELL"
self._keywords = {
'Max_init': 'MAX_INIT',
'Target_delta_energy': 'TARGET_DELTA_ENERGY',
'Accuracy': 'ACCURACY',
'Weight_psir0': 'WEIGHT_PSIR0',
'Weight_method': 'WEIGHT_METHOD',
'Target_psir0': 'TARGET_PSIR0',
'Target_pot_virtual': 'TARGET_POT_VIRTUAL',
'Weight_electron_configuration': 'WEIGHT_ELECTRON_CONFIGURATION',
'Weight_delta_energy': 'WEIGHT_DELTA_ENERGY',
'Step_size': 'STEP_SIZE',
'Target_pot_semicore': 'TARGET_POT_SEMICORE',
'Weight_pot_node': 'WEIGHT_POT_NODE',
'Semicore_level': 'SEMICORE_LEVEL',
'Target_pot_valence': 'TARGET_POT_VALENCE',
'Weight_pot_valence': 'WEIGHT_POT_VALENCE',
'Weight_pot_virtual': 'WEIGHT_POT_VIRTUAL',
'Max_fun': 'MAX_FUN',
'Weight_pot_semicore': 'WEIGHT_POT_SEMICORE',
'Rcov_multiplication': 'RCOV_MULTIPLICATION'
}
def __init__(self):
InputSection.__init__(self)
self.Dielectric_constant = None
self.X_xtnt = None
self.Base_center = None
self.Base_radii = None
self.Smoothing_width = None
self._name = "DIELEC_XAA_ANNULAR"
self._keywords = {
'Base_radii': 'BASE_RADII',
'Dielectric_constant': 'DIELECTRIC_CONSTANT',
'Base_center': 'BASE_CENTER',
'Smoothing_width': 'SMOOTHING_WIDTH',
'X_xtnt': 'X_XTNT'
}
self._aliases = {
'Zeta': 'Smoothing_width',
'Epsilon': 'Dielectric_constant'
}
def __init__(self):
InputSection.__init__(self)
self.Verbose_output = None
self.AA_PLANAR_list = []
self.PLANAR_list = []
self.AA_CYLINDRICAL_list = []
self.AA_CUBOIDAL_list = []
self._name = "DIRICHLET_BC"
self._keywords = {'Verbose_output': 'VERBOSE_OUTPUT'}
self._repeated_subsections = {
'AA_CYLINDRICAL': '_aa_cylindrical3',
'PLANAR': '_planar3',
'AA_PLANAR': '_aa_planar3',
'AA_CUBOIDAL': '_aa_cuboidal3'
}
self._attributes = [
'AA_PLANAR_list', 'PLANAR_list', 'AA_CYLINDRICAL_list',
'AA_CUBOIDAL_list'
]
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.Stride = None
self.EACH = _each142()
self._name = "EMBED_DENS_DIFF"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Stride': 'STRIDE'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Start_iter = None
self.Deocc_alpha = None
self.Deocc_beta = None
self.Occ_alpha = None
self.Occ_beta = None
self.Proj_formula = None
self._name = "MOM"
self._keywords = {
'Occ_alpha': 'OCC_ALPHA',
'Deocc_alpha': 'DEOCC_ALPHA',
'Occ_beta': 'OCC_BETA',
'Start_iter': 'START_ITER',
'Deocc_beta': 'DEOCC_BETA',
'Proj_formula': 'PROJ_FORMULA'
}
self._attributes = ['Section_parameters']
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.Time_cumul = None
self.EACH = _each169()
self._name = "ITERATION_INFO"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Time_cumul': 'TIME_CUMUL'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Atoms = None
self.A = None
self.B = None
self.C = None
self.Rcut = None
self.Rmin = None
self.Rmax = None
self._name = "WILLIAMS"
self._keywords = {
'Atoms': 'ATOMS',
'A': 'A',
'Rcut': 'RCUT',
'Rmax': 'RMAX',
'C': 'C',
'B': 'B',
'Rmin': 'RMIN'
}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Algorithm = None
self.Irac_degree = None
self.Max_irac = 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.Cholesky = 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 = {'Broyden_forget_history': 'BROYDEN_FORGET_HISTORY', 'Algorithm': 'ALGORITHM', 'Eps_irac': 'EPS_IRAC', 'Broyden_omega': 'BROYDEN_OMEGA', 'Broyden_sigma_decrease': 'BROYDEN_SIGMA_DECREASE', 'Eps_irac_switch': 'EPS_IRAC_SWITCH', 'Safe_diis': 'SAFE_DIIS', 'Stepsize': 'STEPSIZE', 'Max_irac': 'MAX_IRAC', 'Broyden_adaptive_sigma': 'BROYDEN_ADAPTIVE_SIGMA', 'Energy_gap': 'ENERGY_GAP', 'Broyden_enable_flip': 'BROYDEN_ENABLE_FLIP', 'Nondiag_energy_strength': 'NONDIAG_ENERGY_STRENGTH', 'Broyden_beta': 'BROYDEN_BETA', 'Broyden_eta': 'BROYDEN_ETA', 'Occupation_preconditioner': 'OCCUPATION_PRECONDITIONER', 'Linesearch': 'LINESEARCH', 'Max_taylor': 'MAX_TAYLOR', 'On_the_fly_loc': 'ON_THE_FLY_LOC', 'Energies': 'ENERGIES', 'Rotation': 'ROTATION', 'Precond_solver': 'PRECOND_SOLVER', 'Eps_taylor': 'EPS_TAYLOR', 'Preconditioner': 'PRECONDITIONER', 'Eps_irac_quick_exit': 'EPS_IRAC_QUICK_EXIT', 'N_history_vec': 'N_HISTORY_VEC', 'Cholesky': 'CHOLESKY', 'Gold_target': 'GOLD_TARGET', 'Broyden_sigma_min': 'BROYDEN_SIGMA_MIN', 'Irac_degree': 'IRAC_DEGREE', 'Broyden_sigma': 'BROYDEN_SIGMA', 'Broyden_gamma': 'BROYDEN_GAMMA', 'Ortho_irac': 'ORTHO_IRAC', 'Nondiag_energy': 'NONDIAG_ENERGY', 'Minimizer': 'MINIMIZER', 'Eps_irac_filter_matrix': 'EPS_IRAC_FILTER_MATRIX'}
self._aliases = {'N_broyden': 'N_history_vec', 'Ndiis': 'N_history_vec', 'Epstaylor': 'Eps_taylor', 'Safer_diis': 'Safe_diis', 'Line_search': 'Linesearch', 'N_diis': 'N_history_vec'}
self._attributes = ['Section_parameters']
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.Backup_copies = None
self.EACH = _each168()
self._name = "RESTART_HISTORY"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Backup_copies': 'BACKUP_COPIES'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
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.Ionspluscenters = None
self.Format = None
self.Charge_occup = None
self.Charge_beta = None
self.Charge_extended = None
self.EACH = _each350()
self._name = "WANNIER_CENTERS"
self._keywords = {'Charge_extended': 'CHARGE_EXTENDED', 'Ionspluscenters': 'IONS+CENTERS', 'Charge_occup': 'CHARGE_OCCUP', 'Log_print_key': 'LOG_PRINT_KEY', 'Add_last': 'ADD_LAST', 'Common_iteration_levels': 'COMMON_ITERATION_LEVELS', 'Format': 'FORMAT', 'Filename': 'FILENAME', 'Charge_beta': 'CHARGE_BETA', 'Unit': 'UNIT'}
self._subsections = {'EACH': 'EACH'}
self._aliases = {'Charge_o': 'Charge_occup', 'Charge_b': 'Charge_beta'}
self._attributes = ['Section_parameters']
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.Load_balance_info = None
self.EACH = _each371()
self._name = "PRINT"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Load_balance_info': 'LOAD_BALANCE_INFO'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Potential_type = None
self.Omega = None
self.Scale_coulomb = None
self.Scale_longrange = None
self.Scale_gaussian = None
self.Cutoff_radius = None
self.T_c_g_data = None
self._name = "INTERACTION_POTENTIAL"
self._keywords = {
'T_c_g_data': 'T_C_G_DATA',
'Omega': 'OMEGA',
'Scale_coulomb': 'SCALE_COULOMB',
'Scale_gaussian': 'SCALE_GAUSSIAN',
'Cutoff_radius': 'CUTOFF_RADIUS',
'Scale_longrange': 'SCALE_LONGRANGE',
'Potential_type': 'POTENTIAL_TYPE'
}
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.Components = None
self.Append = None
self.Nlumo = None
self.Out_each_mo = None
self.EACH = _each200()
self.LDOS_list = []
self.R_LDOS_list = []
self._name = "PDOS"
self._keywords = {'Out_each_mo': 'OUT_EACH_MO', 'Log_print_key': 'LOG_PRINT_KEY', 'Add_last': 'ADD_LAST', 'Common_iteration_levels': 'COMMON_ITERATION_LEVELS', 'Components': 'COMPONENTS', 'Append': 'APPEND', 'Filename': 'FILENAME', 'Nlumo': 'NLUMO'}
self._subsections = {'EACH': 'EACH'}
self._repeated_subsections = {'R_LDOS': '_r_ldos1', 'LDOS': '_ldos1'}
self._attributes = ['Section_parameters', 'LDOS_list', 'R_LDOS_list']
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.EACH = _each285()
self._name = "NEIGHBOR_LISTS"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Unit': 'UNIT'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.GEO_OPT = _geo_opt1()
self.CELL_OPT = _cell_opt1()
self.SHELL_OPT = _shell_opt1()
self.MD = _md1()
self.DRIVER = _driver1()
self.FREE_ENERGY = _free_energy1()
self.CONSTRAINT = _constraint1()
self.FLEXIBLE_PARTITIONING = _flexible_partitioning1()
self.MC = _mc1()
self.TMC = _tmc1()
self.PINT = _pint1()
self.BAND = _band1()
self.PRINT_list = []
self._name = "MOTION"
self._subsections = {'TMC': 'TMC', 'FREE_ENERGY': 'FREE_ENERGY', 'CELL_OPT': 'CELL_OPT', 'CONSTRAINT': 'CONSTRAINT', 'SHELL_OPT': 'SHELL_OPT', 'GEO_OPT': 'GEO_OPT', 'MD': 'MD', 'DRIVER': 'DRIVER', 'BAND': 'BAND', 'PINT': 'PINT', 'FLEXIBLE_PARTITIONING': 'FLEXIBLE_PARTITIONING', 'MC': 'MC'}
self._repeated_subsections = {'PRINT': '_print16'}
self._attributes = ['PRINT_list']
def __init__(self):
InputSection.__init__(self)
self.R0_nb = None
self.Rcut_nb = None
self.Emax_spline = None
self.Emax_accuracy = None
self.Eps_spline = None
self.Npoints = None
self.Unique_spline = None
self._name = "SPLINE"
self._keywords = {
'Emax_spline': 'EMAX_SPLINE',
'Eps_spline': 'EPS_SPLINE',
'R0_nb': 'R0_NB',
'Unique_spline': 'UNIQUE_SPLINE',
'Rcut_nb': 'RCUT_NB',
'Npoints': 'NPOINTS',
'Emax_accuracy': 'EMAX_ACCURACY'
}
def __init__(self):
InputSection.__init__(self)
self.Imaginary_time_stride = None
self.ENERGY = _energy7()
self.ACTION = _action2()
self.CENTROID_POS = _centroid_pos1()
self.CENTROID_VEL = _centroid_vel1()
self.CENTROID_GYR = _centroid_gyr1()
self.COM = _com1()
self._name = "PRINT"
self._keywords = {'Imaginary_time_stride': 'IMAGINARY_TIME_STRIDE'}
self._subsections = {
'CENTROID_GYR': 'CENTROID_GYR',
'ENERGY': 'ENERGY',
'CENTROID_POS': 'CENTROID_POS',
'CENTROID_VEL': 'CENTROID_VEL',
'ACTION': 'ACTION',
'COM': 'COM'
}
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.Ndigits = None
self.EACH = _each398()
self._name = "FORCES"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Ndigits': 'NDIGITS'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
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.Coordinates = None
self.EACH = _each420()
self._name = "ROTATIONAL_INFO"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Coordinates': 'COORDINATES'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Lambda = None
self.Mass = None
self.Gamma = None
self.Scale = None
self.Colvar = None
self.WALL_list = []
self._name = "METAVAR"
self._keywords = {
'Gamma': 'GAMMA',
'Scale': 'SCALE',
'Colvar': 'COLVAR',
'Lambda': 'LAMBDA',
'Mass': 'MASS'
}
self._repeated_subsections = {'WALL': '_wall1'}
self._aliases = {'Width': 'Scale'}
self._attributes = ['WALL_list']
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.Interaction_radius = None
self.EACH = _each271()
self._name = "HYPERFINE_COUPLING_TENSOR"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Interaction_radius': 'INTERACTION_RADIUS'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Type_of_density = None
self.Strength = None
self.Target = None
self.Atoms = None
self.Coeff = None
self.Functional_form = None
self.PROGRAM_RUN_INFO = _program_run_info41()
self._name = "DDAPC_RESTRAINT_A"
self._keywords = {
'Atoms': 'ATOMS',
'Coeff': 'COEFF',
'Target': 'TARGET',
'Functional_form': 'FUNCTIONAL_FORM',
'Type_of_density': 'TYPE_OF_DENSITY',
'Strength': 'STRENGTH'
}
self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'}
def __init__(self):
InputSection.__init__(self)
self.Method = None
self.Prior = None
self.Descriptor = None
self.Tolerance = None
self.Gp_noise_var = None
self.Gp_scale = None
self.TRAINING_SET = _training_set1()
self._name = "MACHINE_LEARNING"
self._keywords = {
'Descriptor': 'DESCRIPTOR',
'Method': 'METHOD',
'Gp_noise_var': 'GP_NOISE_VAR',
'Tolerance': 'TOLERANCE',
'Prior': 'PRIOR',
'Gp_scale': 'GP_SCALE'
}
self._subsections = {'TRAINING_SET': 'TRAINING_SET'}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Alpha = None
self.Beta = None
self.Delta_rho = None
self.Derivative_method = None
self.Dielectric_constant = None
self.Eps_sccs = None
self.Eps_scf = None
self.Gamma = None
self.Max_iter = None
self.Method = None
self.Mixing = None
self.ANDREUSSI = _andreussi1()
self.FATTEBERT_GYGI = _fattebert_gygi1()
self._name = "SCCS"
self._keywords = {
'Method': 'METHOD',
'Max_iter': 'MAX_ITER',
'Dielectric_constant': 'DIELECTRIC_CONSTANT',
'Mixing': 'MIXING',
'Eps_sccs': 'EPS_SCCS',
'Alpha': 'ALPHA',
'Delta_rho': 'DELTA_RHO',
'Derivative_method': 'DERIVATIVE_METHOD',
'Eps_scf': 'EPS_SCF',
'Gamma': 'GAMMA',
'Beta': 'BETA'
}
self._subsections = {
'FATTEBERT_GYGI': 'FATTEBERT-GYGI',
'ANDREUSSI': 'ANDREUSSI'
}
self._aliases = {
'Surface_tension': 'Gamma',
'Tau_pol': 'Eps_sccs',
'Epsilon_solvent': 'Dielectric_constant',
'Eps_iter': 'Eps_sccs',
'Eta': 'Mixing'
}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Atomic_number = None
self.Element = None
self.Run_type = None
self.Coulomb_integrals = None
self.Exchange_integrals = None
self.Core = None
self.Electron_configuration = []
self.Max_angular_momentum = None
self.Calculate_states = None
self.PRINT = _print68()
self.AE_BASIS = _ae_basis1()
self.PP_BASIS = _pp_basis1()
self.METHOD_list = []
self.OPTIMIZATION = _optimization2()
self.POTENTIAL = _potential4()
self.POWELL = _powell1()
self._name = "ATOM"
self._keywords = {
'Core': 'CORE',
'Max_angular_momentum': 'MAX_ANGULAR_MOMENTUM',
'Element': 'ELEMENT',
'Coulomb_integrals': 'COULOMB_INTEGRALS',
'Exchange_integrals': 'EXCHANGE_INTEGRALS',
'Run_type': 'RUN_TYPE',
'Calculate_states': 'CALCULATE_STATES',
'Atomic_number': 'ATOMIC_NUMBER'
}
self._repeated_keywords = {
'Electron_configuration': 'ELECTRON_CONFIGURATION'
}
self._subsections = {
'POWELL': 'POWELL',
'AE_BASIS': 'AE_BASIS',
'PRINT': 'PRINT',
'PP_BASIS': 'PP_BASIS',
'POTENTIAL': 'POTENTIAL',
'OPTIMIZATION': 'OPTIMIZATION'
}
self._repeated_subsections = {'METHOD': '_method1'}
self._attributes = ['METHOD_list']
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.Q_max = None
self.EACH = _each267()
self._name = "XRAY_DIFFRACTION_SPECTRUM"
self._keywords = {
'Q_max': 'Q_MAX',
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS'
}
self._subsections = {'EACH': 'EACH'}
self._aliases = {'Q_maximum': 'Q_max'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Eps_grid = None
self.Cutoff = None
self.Rel_cutoff = None
self.Store_wfn = None
self.Print_level = None
self._name = "ERI_GPW"
self._keywords = {
'Eps_grid': 'EPS_GRID',
'Rel_cutoff': 'REL_CUTOFF',
'Cutoff': 'CUTOFF',
'Print_level': 'PRINT_LEVEL',
'Store_wfn': 'STORE_WFN'
}
self._aliases = {
'Store_wavefunction': 'Store_wfn',
'Relative_cutoff': 'Rel_cutoff',
'Iolevel': 'Print_level'
}
def __init__(self):
InputSection.__init__(self)
self.Atom_type = None
self.Molecule = None
self.Molname = None
self.Exclude_qm = None
self.Exclude_mm = None
self.Targets = None
self.RESTRAINT = _restraint1()
self._name = "HBONDS"
self._keywords = {
'Molname': 'MOLNAME',
'Exclude_qm': 'EXCLUDE_QM',
'Exclude_mm': 'EXCLUDE_MM',
'Atom_type': 'ATOM_TYPE',
'Targets': 'TARGETS',
'Molecule': 'MOLECULE'
}
self._subsections = {'RESTRAINT': 'RESTRAINT'}
self._aliases = {'Segname': 'Molname'}
def __init__(self):
InputSection.__init__(self)
self.Quadrature_points = None
self.Size_freq_integ_group = None
self.Mm_style = None
self.Minimax_quadrature = None
self.Ri_g0w0 = None
self.Ri_axk = None
self.Admm = None
self.Im_time = None
self.HF_list = []
self.RI_G0W0 = _ri_g0w05()
self.IM_TIME = _im_time5()
self.RI_AXK = _ri_axk5()
self._name = "RI_RPA"
self._keywords = {'Admm': 'ADMM', 'Mm_style': 'MM_STYLE', 'Im_time': 'IM_TIME', 'Ri_g0w0': 'RI_G0W0', 'Minimax_quadrature': 'MINIMAX_QUADRATURE', 'Ri_axk': 'RI_AXK', 'Quadrature_points': 'QUADRATURE_POINTS', 'Size_freq_integ_group': 'SIZE_FREQ_INTEG_GROUP'}
self._subsections = {'RI_AXK': 'RI_AXK', 'IM_TIME': 'IM_TIME', 'RI_G0W0': 'RI_G0W0'}
self._repeated_subsections = {'HF': '_hf10'}
self._aliases = {'Axk': 'Ri_axk', 'Imag_time': 'Im_time', 'Rpa_group_size': 'Size_freq_integ_group', 'Minimax': 'Minimax_quadrature', 'Gw': 'Ri_g0w0', 'Rpa_num_quad_points': 'Quadrature_points'}
self._attributes = ['HF_list']
