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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.Mm_index = []
self._name = "QM_KIND"
self._repeated_keywords = {'Mm_index': 'MM_INDEX'}
self._attributes = ['Section_parameters']
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.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.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.Section_parameters = None
self.Atoms = []
self._name = "BOND"
self._repeated_keywords = {'Atoms': 'ATOMS'}
self._attributes = ['Section_parameters']
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.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.Split_restart_file = None
self.EACH = _each95()
self._name = "RESTART"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Backup_copies': 'BACKUP_COPIES',
'Split_restart_file': 'SPLIT_RESTART_FILE',
'Filename': 'FILENAME'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.TRAJECTORY = _trajectory1()
self.SHELL_TRAJECTORY = _shell_trajectory1()
self.CORE_TRAJECTORY = _core_trajectory1()
self.CELL = _cell2()
self.VELOCITIES = _velocities1()
self.SHELL_VELOCITIES = _shell_velocities1()
self.CORE_VELOCITIES = _core_velocities1()
self.STRUCTURE_DATA = _structure_data1()
self.FORCE_MIXING_LABELS = _force_mixing_labels1()
self.FORCES = _forces2()
self.SHELL_FORCES = _shell_forces1()
self.CORE_FORCES = _core_forces1()
self.MIXED_ENERGIES = _mixed_energies1()
self.STRESS = _stress1()
self.RESTART = _restart5()
self.RESTART_HISTORY = _restart_history1()
self.TRANSLATION_VECTOR = _translation_vector1()
self._name = "PRINT"
self._subsections = {'CORE_FORCES': 'CORE_FORCES', 'MIXED_ENERGIES': 'MIXED_ENERGIES', 'FORCES': 'FORCES', 'TRANSLATION_VECTOR': 'TRANSLATION_VECTOR', 'RESTART_HISTORY': 'RESTART_HISTORY', 'FORCE_MIXING_LABELS': 'FORCE_MIXING_LABELS', 'SHELL_FORCES': 'SHELL_FORCES', 'TRAJECTORY': 'TRAJECTORY', 'CORE_TRAJECTORY': 'CORE_TRAJECTORY', 'CELL': 'CELL', 'SHELL_TRAJECTORY': 'SHELL_TRAJECTORY', 'STRUCTURE_DATA': 'STRUCTURE_DATA', 'SHELL_VELOCITIES': 'SHELL_VELOCITIES', 'VELOCITIES': 'VELOCITIES', 'CORE_VELOCITIES': 'CORE_VELOCITIES', 'STRESS': 'STRESS', 'RESTART': 'RESTART'}
def __init__(self):
InputSection.__init__(self)
self.Just_energy = None
self.Powell_opt = None
self.Qs_scf = None
self.Xas_scf = None
self.Md = None
self.Pint = None
self.Metadynamics = None
self.Geo_opt = None
self.Rot_opt = None
self.Cell_opt = None
self.Band = None
self.Ep_lin_solver = None
self.Spline_find_coeffs = None
self.Replica_eval = None
self.Bsse = None
self.Shell_opt = None
self.Tddft_scf = None
self._name = "EACH"
self._keywords = {'Bsse': 'BSSE', 'Cell_opt': 'CELL_OPT', 'Just_energy': 'JUST_ENERGY', 'Band': 'BAND', 'Xas_scf': 'XAS_SCF', 'Rot_opt': 'ROT_OPT', 'Replica_eval': 'REPLICA_EVAL', 'Tddft_scf': 'TDDFT_SCF', 'Shell_opt': 'SHELL_OPT', 'Md': 'MD', 'Pint': 'PINT', 'Metadynamics': 'METADYNAMICS', 'Geo_opt': 'GEO_OPT', 'Spline_find_coeffs': 'SPLINE_FIND_COEFFS', 'Powell_opt': 'POWELL_OPT', 'Qs_scf': 'QS_SCF', 'Ep_lin_solver': 'EP_LIN_SOLVER'}
def __init__(self):
InputSection.__init__(self)
self.Rcut = None
self.Ewald_precision = None
self.Analytical_gterm = None
self.Ngrids = None
self.INTERPOLATOR = _interpolator2()
self.CHECK_SPLINE = _check_spline1()
self.PROGRAM_RUN_INFO = _program_run_info17()
self._name = "MULTIPOLE"
self._keywords = {
'Analytical_gterm': 'ANALYTICAL_GTERM',
'Ngrids': 'NGRIDS',
'Ewald_precision': 'EWALD_PRECISION',
'Rcut': 'RCUT'
}
self._subsections = {
'CHECK_SPLINE': 'CHECK_SPLINE',
'INTERPOLATOR': 'INTERPOLATOR',
'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'
}
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.Threshold = None
self.Upper_triangular = None
self.EACH = _each266()
self._name = "S_CSR_WRITE"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Upper_triangular': 'UPPER_TRIANGULAR',
'Threshold': 'THRESHOLD',
'Filename': 'FILENAME'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Type = None
self.Region = None
self.DEFINE_REGION_list = []
self.NOSE = _nose3()
self.CSVR = _csvr3()
self.GLE = _gle3()
self.AD_LANGEVIN = _ad_langevin3()
self.PRINT = _print9()
self._name = "THERMOSTAT"
self._keywords = {'Region': 'REGION', 'Type': 'TYPE'}
self._subsections = {
'AD_LANGEVIN': 'AD_LANGEVIN',
'NOSE': 'NOSE',
'GLE': 'GLE',
'CSVR': 'CSVR',
'PRINT': 'PRINT'
}
self._repeated_subsections = {'DEFINE_REGION': '_define_region2'}
self._attributes = ['DEFINE_REGION_list']
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_g0w02()
self.IM_TIME = _im_time2()
self.RI_AXK = _ri_axk2()
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': '_hf4'}
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']
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.Kinds_from = []
self.Kinds_to = []
self.R0 = None
self.Nn = None
self.Nd = None
self.N0 = None
self.Sigma = None
self.POINT_list = []
self._name = "POPULATION"
self._keywords = {
'Nd': 'ND',
'N0': 'N0',
'Nn': 'NN',
'Sigma': 'SIGMA',
'R0': 'R0'
}
self._repeated_keywords = {
'Atoms_from': 'ATOMS_FROM',
'Atoms_to': 'ATOMS_TO',
'Kinds_from': 'KINDS_FROM',
'Kinds_to': 'KINDS_TO'
}
self._repeated_subsections = {'POINT': '_point5'}
self._aliases = {
'R_0': 'R0',
'N_0': 'N0',
'Expon_denominator': 'Nd',
'Expon_numerator': 'Nn'
}
self._repeated_aliases = {
'Points_from': 'Atoms_from',
'Points_to': 'Atoms_to'
}
self._attributes = ['POINT_list']
def __init__(self):
InputSection.__init__(self)
self.Restart = None
self.Prefix_ana_files = None
self.Density = None
self.G_r = None
self.Classical_dipole_moments = None
self.Dipole_analysis = None
self.Deviation = None
self.Nr_temperature = None
self.Temperature = None
self.Directories = None
self.Force_env_file = None
self.Position_file = None
self.Cell_file = None
self.Dipole_file = None
self.Start_elem = None
self.End_elem = None
self.CHARGE_list = []
self._name = "TMC_ANALYSIS_FILES"
self._keywords = {
'Start_elem': 'START_ELEM',
'Nr_temperature': 'NR_TEMPERATURE',
'Classical_dipole_moments': 'CLASSICAL_DIPOLE_MOMENTS',
'Dipole_analysis': 'DIPOLE_ANALYSIS',
'G_r': 'G_R',
'Temperature': 'TEMPERATURE',
'Deviation': 'DEVIATION',
'Dipole_file': 'DIPOLE_FILE',
'End_elem': 'END_ELEM',
'Prefix_ana_files': 'PREFIX_ANA_FILES',
'Cell_file': 'CELL_FILE',
'Force_env_file': 'FORCE_ENV_FILE',
'Position_file': 'POSITION_FILE',
'Directories': 'DIRECTORIES',
'Restart': 'RESTART',
'Density': 'DENSITY'
}
self._repeated_subsections = {'CHARGE': '_charge2'}
self._attributes = ['CHARGE_list']
def __init__(self):
InputSection.__init__(self)
self.Kind = None
self.Safe_computation = None
self.Aint_precond = None
self.Precond = None
self.Eps_x = None
self.Eps_r = None
self.Max_iter = None
self.CONV_INFO = _conv_info9()
self._name = "INTERPOLATOR"
self._keywords = {
'Aint_precond': 'AINT_PRECOND',
'Kind': 'KIND',
'Eps_x': 'EPS_X',
'Safe_computation': 'SAFE_COMPUTATION',
'Precond': 'PRECOND',
'Eps_r': 'EPS_R',
'Max_iter': 'MAX_ITER'
}
self._subsections = {'CONV_INFO': 'CONV_INFO'}
self._aliases = {'Maxiter': 'Max_iter'}
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.Cube_eval_range = None
self.Mark_states = []
self.EACH = _each212()
self.CUBES = _cubes4()
self._name = "WANNIER_STATES"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Cube_eval_range': 'CUBE_EVAL_RANGE'
}
self._repeated_keywords = {'Mark_states': 'MARK_STATES'}
self._subsections = {'CUBES': 'CUBES', 'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Molecule = None
self.Molname = None
self.Intermolecular = None
self.Atoms = None
self.Distances = None
self.Exclude_qm = None
self.Exclude_mm = None
self.RESTRAINT = _restraint2()
self._name = "G3X3"
self._keywords = {
'Molname': 'MOLNAME',
'Exclude_qm': 'EXCLUDE_QM',
'Atoms': 'ATOMS',
'Exclude_mm': 'EXCLUDE_MM',
'Distances': 'DISTANCES',
'Intermolecular': 'INTERMOLECULAR',
'Molecule': 'MOLECULE'
}
self._subsections = {'RESTRAINT': 'RESTRAINT'}
self._aliases = {'Segname': 'Molname', 'Mol': 'Molecule'}
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.Gapw_max_alpha = None
self.Soo_rho_hard = None
self.EACH = _each369()
self.XC = _xc4()
self._name = "G_TENSOR"
self._keywords = {
'Gapw_max_alpha': 'GAPW_MAX_ALPHA',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Filename': 'FILENAME',
'Log_print_key': 'LOG_PRINT_KEY',
'Soo_rho_hard': 'SOO_RHO_HARD'
}
self._subsections = {'XC': 'XC', '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.Atoms_lu_bounds = None
self.Atoms_list = []
self.EACH = _each364()
self._name = "SHIELDING_TENSOR"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Atoms_lu_bounds': 'ATOMS_LU_BOUNDS',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS'
}
self._repeated_keywords = {'Atoms_list': 'ATOMS_LIST'}
self._subsections = {'EACH': 'EACH'}
self._aliases = {'Atoms_lu': 'Atoms_lu_bounds'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Function = None
self.Variables = None
self.Parameters = []
self.Values = []
self.Dx = None
self.Error_limit = None
self.COLVAR_list = []
self._name = "COMBINE_COLVAR"
self._keywords = {
'Variables': 'VARIABLES',
'Error_limit': 'ERROR_LIMIT',
'Dx': 'DX',
'Function': 'FUNCTION'
}
self._repeated_keywords = {
'Parameters': 'PARAMETERS',
'Values': 'VALUES'
}
self._repeated_subsections = {'COLVAR': '_colvar4'}
self._attributes = ['COLVAR_list']
def __init__(self):
InputSection.__init__(self)
self.Traj_file_name = None
self.Cell_file_name = None
self.Variable_volume = None
self.First_snapshot = None
self.Last_snapshot = None
self.Stride = None
self.Eval_energy_forces = None
self.MSD = _msd1()
self.PRINT = _print10()
self._name = "REFTRAJ"
self._keywords = {
'Cell_file_name': 'CELL_FILE_NAME',
'Traj_file_name': 'TRAJ_FILE_NAME',
'Eval_energy_forces': 'EVAL_ENERGY_FORCES',
'Variable_volume': 'VARIABLE_VOLUME',
'First_snapshot': 'FIRST_SNAPSHOT',
'Last_snapshot': 'LAST_SNAPSHOT',
'Stride': 'STRIDE'
}
self._subsections = {'MSD': 'MSD', 'PRINT': 'PRINT'}
def __init__(self):
InputSection.__init__(self)
self.Oxygens = []
self.Hydrogens = []
self.Roo = None
self.Poo = None
self.Qoo = None
self.Roh = None
self.Poh = None
self.Qoh = None
self.Nh = None
self.Pm = None
self.Qm = None
self.Lambda = None
self._name = "HYDRONIUM_SHELL"
self._keywords = {
'Qm': 'QM',
'Qoh': 'QOH',
'Qoo': 'QOO',
'Roh': 'ROH',
'Poh': 'POH',
'Poo': 'POO',
'Roo': 'ROO',
'Nh': 'NH',
'Pm': 'PM',
'Lambda': 'LAMBDA'
}
self._repeated_keywords = {
'Hydrogens': 'HYDROGENS',
'Oxygens': 'OXYGENS'
}
self._aliases = {
'Expon_denominatorb': 'Qoh',
'Expon_denominatora': 'Qoo',
'Expon_numeratora': 'Poo',
'Expon_numeratorb': 'Poh',
'Expon_numerator': 'Pm',
'Expon_denominator': 'Qm'
}
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Restart_spinspin = None
self.Issc_on_atom_list = []
self.Do_fc = None
self.Do_sd = None
self.Do_pso = None
self.Do_dso = None
self.PRINT = _print56()
self.INTERPOLATOR = _interpolator11()
self._name = "SPINSPIN"
self._keywords = {
'Do_dso': 'DO_DSO',
'Restart_spinspin': 'RESTART_SPINSPIN',
'Do_sd': 'DO_SD',
'Do_pso': 'DO_PSO',
'Do_fc': 'DO_FC'
}
self._repeated_keywords = {'Issc_on_atom_list': 'ISSC_ON_ATOM_LIST'}
self._subsections = {'INTERPOLATOR': 'INTERPOLATOR', 'PRINT': 'PRINT'}
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.Xtl_info = None
self.Cif_info = None
self.Pdb_info = None
self.Xyz_info = None
self.Psf_info = None
self.Amber_info = None
self.G96_info = None
self.Crd_info = None
self.Gtop_info = None
self.Util_info = None
self.Generate_info = None
self.EACH = _each342()
self._name = "TOPOLOGY_INFO"
self._keywords = {
'Cif_info': 'CIF_INFO',
'Xtl_info': 'XTL_INFO',
'Log_print_key': 'LOG_PRINT_KEY',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Pdb_info': 'PDB_INFO',
'Gtop_info': 'GTOP_INFO',
'Psf_info': 'PSF_INFO',
'Crd_info': 'CRD_INFO',
'Amber_info': 'AMBER_INFO',
'Xyz_info': 'XYZ_INFO',
'Filename': 'FILENAME',
'Util_info': 'UTIL_INFO',
'Generate_info': 'GENERATE_INFO',
'G96_info': 'G96_INFO'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Atoms_distance = []
self.Atoms_from = []
self.Points_from = self.Atoms_from
self.Atoms_to = []
self.Points_to = self.Atoms_to
self.Kinds_from = []
self.Kinds_to = []
self.R0 = None
self.Nn = None
self.Nd = None
self.Lambda = None
self.POINT_list = []
self._name = "CONDITIONED_DISTANCE"
self._keywords = {
'Nd': 'ND',
'Nn': 'NN',
'Lambda': 'LAMBDA',
'R0': 'R0'
}
self._repeated_keywords = {
'Atoms_from': 'ATOMS_FROM',
'Atoms_to': 'ATOMS_TO',
'Kinds_from': 'KINDS_FROM',
'Atoms_distance': 'ATOMS_DISTANCE',
'Kinds_to': 'KINDS_TO'
}
self._repeated_subsections = {'POINT': '_point51'}
self._aliases = {
'R_0': 'R0',
'Expon_denominator': 'Nd',
'Expon_numerator': 'Nn'
}
self._repeated_aliases = {
'Points_from': 'Atoms_from',
'Points_to': 'Atoms_to'
}
self._attributes = ['POINT_list']
def __init__(self):
InputSection.__init__(self)
self.Method = None
self.Stress_tensor = None
self.Embed = None
self.EXTERNAL_POTENTIAL_list = []
self.RESCALE_FORCES = _rescale_forces1()
self.MIXED = _mixed1()
self.DFT = _dft1()
self.MM = _mm1()
self.QMMM = _qmmm1()
self.EIP = _eip1()
self.BSSE = _bsse1()
self.SUBSYS = _subsys1()
self.PROPERTIES = _properties1()
self.PRINT = _print64()
self._name = "FORCE_EVAL"
self._keywords = {
'Method': 'METHOD',
'Embed': 'EMBED',
'Stress_tensor': 'STRESS_TENSOR'
}
self._subsections = {
'PRINT': 'PRINT',
'MIXED': 'MIXED',
'EIP': 'EIP',
'SUBSYS': 'SUBSYS',
'RESCALE_FORCES': 'RESCALE_FORCES',
'PROPERTIES': 'PROPERTIES',
'DFT': 'DFT',
'QMMM': 'QMMM',
'BSSE': 'BSSE',
'MM': 'MM'
}
self._repeated_subsections = {
'EXTERNAL_POTENTIAL': '_external_potential1'
}
self._attributes = ['EXTERNAL_POTENTIAL_list']
def __init__(self):
InputSection.__init__(self)
self.Reorder = None
self.Create_molecules = None
self.Bondparm = None
self.Bondparm_factor = None
self.Bondlength_max = None
self.Bondlength_min = None
self.BOND_list = []
self.ANGLE_list = []
self.TORSION_list = []
self.IMPROPER_list = []
self.ISOLATED_ATOMS = _isolated_atoms1()
self.NEIGHBOR_LISTS = _neighbor_lists8()
self.PRINT = _print47()
self._name = "GENERATE"
self._keywords = {
'Reorder': 'REORDER',
'Create_molecules': 'CREATE_MOLECULES',
'Bondparm': 'BONDPARM',
'Bondlength_max': 'BONDLENGTH_MAX',
'Bondparm_factor': 'BONDPARM_FACTOR',
'Bondlength_min': 'BONDLENGTH_MIN'
}
self._subsections = {
'ISOLATED_ATOMS': 'ISOLATED_ATOMS',
'PRINT': 'PRINT',
'NEIGHBOR_LISTS': 'NEIGHBOR_LISTS'
}
self._repeated_subsections = {
'IMPROPER': '_improper2',
'BOND': '_bond2',
'ANGLE': '_angle1',
'TORSION': '_torsion2'
}
self._attributes = [
'BOND_list', 'ANGLE_list', 'TORSION_list', 'IMPROPER_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.Potential = None
self.Basis_set = None
self.Se_parameters = None
self.EACH = _each344()
self._name = "KINDS"
self._keywords = {
'Basis_set': 'BASIS_SET',
'Potential': 'POTENTIAL',
'Log_print_key': 'LOG_PRINT_KEY',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Se_parameters': 'SE_PARAMETERS',
'Filename': 'FILENAME'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Admm_purification_method = None
self.Method = None
self.Exch_scaling_model = None
self.Exch_correction_func = None
self.Optx_a1 = None
self.Optx_a2 = None
self.Optx_gamma = None
self.Block_list = []
self.Eps_filter = None
self._name = "AUXILIARY_DENSITY_MATRIX_METHOD"
self._keywords = {
'Admm_purification_method': 'ADMM_PURIFICATION_METHOD',
'Method': 'METHOD',
'Exch_correction_func': 'EXCH_CORRECTION_FUNC',
'Eps_filter': 'EPS_FILTER',
'Optx_a2': 'OPTX_A2',
'Optx_a1': 'OPTX_A1',
'Optx_gamma': 'OPTX_GAMMA',
'Exch_scaling_model': 'EXCH_SCALING_MODEL'
}
self._repeated_keywords = {'Block_list': 'BLOCK_LIST'}
def __init__(self):
InputSection.__init__(self)
self.Components_to_fix = None
self.List = []
self.Molname = []
self.Segname = self.Molname
self.Mm_subsys = None
self.Qm_subsys = None
self.Exclude_qm = None
self.Exclude_mm = None
self.RESTRAINT = _restraint6()
self._name = "FIXED_ATOMS"
self._keywords = {
'Components_to_fix': 'COMPONENTS_TO_FIX',
'Mm_subsys': 'MM_SUBSYS',
'Qm_subsys': 'QM_SUBSYS',
'Exclude_mm': 'EXCLUDE_MM',
'Exclude_qm': 'EXCLUDE_QM'
}
self._repeated_keywords = {'Molname': 'MOLNAME', 'List': 'LIST'}
self._subsections = {'RESTRAINT': 'RESTRAINT'}
self._aliases = {'Protein': 'Mm_subsys'}
self._repeated_aliases = {'Segname': 'Molname'}
def __init__(self):
InputSection.__init__(self)
self.Delta_i_rel = None
self.Delta_ri = None
self.Eps_deriv = None
self.Max_iter = None
self.Num_func = None
self.Basis_size = None
self._name = "OPT_RI_BASIS"
self._keywords = {
'Num_func': 'NUM_FUNC',
'Delta_i_rel': 'DELTA_I_REL',
'Basis_size': 'BASIS_SIZE',
'Delta_ri': 'DELTA_RI',
'Eps_deriv': 'EPS_DERIV',
'Max_iter': 'MAX_ITER'
}
self._aliases = {
'Max_num_iter': 'Max_iter',
'Dri': 'Delta_ri',
'Di_rel': 'Delta_i_rel',
'Eps_num_deriv': 'Eps_deriv'
}
def __init__(self):
InputSection.__init__(self)
self.Atoms = None
self.Vr0 = None
self.D = None
self.Dc = None
self.M = None
self.Mc = None
self.Rcut = None
self.Rmin = None
self.Rmax = None
self._name = "GOODWIN"
self._keywords = {
'Atoms': 'ATOMS',
'Dc': 'DC',
'Mc': 'MC',
'Vr0': 'VR0',
'Rcut': 'RCUT',
'M': 'M',
'Rmax': 'RMAX',
'D': 'D',
'Rmin': 'RMIN'
}
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.Min_energy = None
self.Max_energy = None
self.EACH = _each116()
self._name = "PRINT_SPECIFIC_E_DENSITY_CUBE"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
'Max_energy': 'MAX_ENERGY',
'Filename': 'FILENAME',
'Stride': 'STRIDE',
'Min_energy': 'MIN_ENERGY'
}
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.Range = []
self.Grid_spacing = []
self.EACH = _each334()
self._name = "MAP"
self._keywords = {
'Log_print_key': 'LOG_PRINT_KEY',
'Filename': 'FILENAME',
'Add_last': 'ADD_LAST',
'Common_iteration_levels': 'COMMON_ITERATION_LEVELS'
}
self._repeated_keywords = {
'Grid_spacing': 'GRID_SPACING',
'Range': 'RANGE'
}
self._subsections = {'EACH': 'EACH'}
self._attributes = ['Section_parameters']
def __init__(self):
InputSection.__init__(self)
self.Section_parameters = None
self.Type = None
self.Optimizer = None
self.Broyden_type = None
self.Jacobian_type = None
self.Jacobian_step = None
self.Jacobian_freq = None
self.Jacobian_restart = None
self.Jacobian_vector = None
self.Bisect_trust_count = None
self.Eps_scf = None
self.Diis_buffer_length = None
self.Extrapolation_order = None
self.Max_scf = None
self.Max_ls = None
self.Factor_ls = None
self.Continue_ls = None
self.Step_size = None
self._name = "OUTER_SCF"
self._keywords = {'Jacobian_step': 'JACOBIAN_STEP', 'Factor_ls': 'FACTOR_LS', 'Step_size': 'STEP_SIZE', 'Jacobian_restart': 'JACOBIAN_RESTART', 'Bisect_trust_count': 'BISECT_TRUST_COUNT', 'Jacobian_type': 'JACOBIAN_TYPE', 'Eps_scf': 'EPS_SCF', 'Continue_ls': 'CONTINUE_LS', 'Max_scf': 'MAX_SCF', 'Max_ls': 'MAX_LS', 'Jacobian_vector': 'JACOBIAN_VECTOR', 'Broyden_type': 'BROYDEN_TYPE', 'Optimizer': 'OPTIMIZER', 'Extrapolation_order': 'EXTRAPOLATION_ORDER', 'Jacobian_freq': 'JACOBIAN_FREQ', 'Type': 'TYPE', 'Diis_buffer_length': 'DIIS_BUFFER_LENGTH'}
self._attributes = ['Section_parameters']