Python inputsection.InputSection类代码示例

 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.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.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.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.Scale_x = None
     self._name = "BEEF"
     self._keywords = {'Scale_x': 'SCALE_X'}
     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.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.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.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.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.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.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'}