Example #1
0
 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']
Example #2
0
 def __init__(self):
     InputSection.__init__(self)
     self.Section_parameters = None
     self.Scale_x = None
     self._name = "OPTX"
     self._keywords = {'Scale_x': 'SCALE_X'}
     self._attributes = ['Section_parameters']
Example #3
0
 def __init__(self):
     InputSection.__init__(self)
     self.Nel = None
     self.L = None
     self.N = None
     self._name = "BETA"
     self._keywords = {'Nel': 'NEL', 'L': 'L', 'N': 'N'}
Example #4
0
 def __init__(self):
     InputSection.__init__(self)
     self.E_coupl = None
     self.Mm_potential_file_name = None
     self.Use_geep_lib = None
     self.Nocompatibility = None
     self.Eps_mm_rspace = None
     self.Spherical_cutoff = None
     self.Parallel_scheme = None
     self.Center = None
     self.Center_type = None
     self.Center_grid = None
     self.Initial_translation_vector = None
     self.Delta_charge = None
     self.FORCE_MIXING = _force_mixing1()
     self.QM_KIND_list = []
     self.MM_KIND_list = []
     self.CELL = _cell3()
     self.PERIODIC = _periodic5()
     self.LINK_list = []
     self.INTERPOLATOR = _interpolator8()
     self.FORCEFIELD_list = []
     self.WALLS = _walls1()
     self.IMAGE_CHARGE = _image_charge1()
     self.PRINT = _print38()
     self._name = "QMMM"
     self._keywords = {'Initial_translation_vector': 'INITIAL_TRANSLATION_VECTOR', 'Center': 'CENTER', 'Eps_mm_rspace': 'EPS_MM_RSPACE', 'Nocompatibility': 'NOCOMPATIBILITY', 'Use_geep_lib': 'USE_GEEP_LIB', 'Center_type': 'CENTER_TYPE', 'Parallel_scheme': 'PARALLEL_SCHEME', 'Spherical_cutoff': 'SPHERICAL_CUTOFF', 'E_coupl': 'E_COUPL', 'Center_grid': 'CENTER_GRID', 'Mm_potential_file_name': 'MM_POTENTIAL_FILE_NAME', 'Delta_charge': 'DELTA_CHARGE'}
     self._subsections = {'INTERPOLATOR': 'INTERPOLATOR', 'FORCE_MIXING': 'FORCE_MIXING', 'CELL': 'CELL', 'WALLS': 'WALLS', 'PERIODIC': 'PERIODIC', 'PRINT': 'PRINT', 'IMAGE_CHARGE': 'IMAGE_CHARGE'}
     self._repeated_subsections = {'QM_KIND': '_qm_kind3', 'LINK': '_link3', 'MM_KIND': '_mm_kind1', 'FORCEFIELD': '_forcefield2'}
     self._aliases = {'Ecoupl': 'E_coupl', 'Qmmm_coupling': 'E_coupl'}
     self._attributes = ['QM_KIND_list', 'MM_KIND_list', 'LINK_list', 'FORCEFIELD_list']
Example #5
0
 def __init__(self):
     InputSection.__init__(self)
     self.Alpha = None
     self.Beta = None
     self.K_rho = None
     self._name = "SAOP"
     self._keywords = {'Alpha': 'ALPHA', 'Beta': 'BETA', 'K_rho': 'K_RHO'}
 def __init__(self):
     InputSection.__init__(self)
     self.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'}
Example #7
0
 def __init__(self):
     InputSection.__init__(self)
     self.Section_parameters = None
     self.Add_last = None
     self.Common_iteration_levels = None
     self.Filename = None
     self.Log_print_key = None
     self.Unit = None
     self.Sab_orb = None
     self.Sab_aux_fit = None
     self.Sab_aux_fit_vs_orb = None
     self.Sab_scp = None
     self.Sab_vdw = None
     self.Sab_cn = None
     self.Sac_ae = None
     self.Sac_ppl = None
     self.Sap_ppnl = None
     self.Sap_oce = None
     self.Sab_se = None
     self.Sab_lrc = None
     self.Sab_tbe = None
     self.Sab_core = None
     self.Soo_list = None
     self.Sip_list = None
     self.EACH = _each193()
     self._name = "NEIGHBOR_LISTS"
     self._keywords = {'Sab_vdw': 'SAB_VDW', 'Sab_aux_fit': 'SAB_AUX_FIT', 'Log_print_key': 'LOG_PRINT_KEY', 'Sab_orb': 'SAB_ORB', 'Sab_cn': 'SAB_CN', 'Sip_list': 'SIP_LIST', 'Common_iteration_levels': 'COMMON_ITERATION_LEVELS', 'Sap_ppnl': 'SAP_PPNL', 'Sab_scp': 'SAB_SCP', 'Filename': 'FILENAME', 'Sab_core': 'SAB_CORE', 'Soo_list': 'SOO_LIST', 'Sac_ae': 'SAC_AE', 'Sab_se': 'SAB_SE', 'Add_last': 'ADD_LAST', 'Sab_aux_fit_vs_orb': 'SAB_AUX_FIT_VS_ORB', 'Sab_tbe': 'SAB_TBE', 'Sab_lrc': 'SAB_LRC', 'Sac_ppl': 'SAC_PPL', 'Unit': 'UNIT', 'Sap_oce': 'SAP_OCE'}
     self._subsections = {'EACH': 'EACH'}
     self._attributes = ['Section_parameters']
Example #8
0
 def __init__(self):
     InputSection.__init__(self)
     self.P = None
     self.Proc_per_replica = None
     self.Num_steps = None
     self.Max_step = None
     self.Iteration = None
     self.Temp = None
     self.T_tol = None
     self.Dt = None
     self.Harm_int = None
     self.Nrespa = None
     self.Transformation = None
     self.Propagator = None
     self.Fix_centroid_pos = None
     self.NORMALMODE = _normalmode1()
     self.STAGING = _staging1()
     self.BEADS = _beads1()
     self.NOSE = _nose6()
     self.GLE = _gle4()
     self.PILE = _pile1()
     self.PIGLET = _piglet1()
     self.INIT = _init1()
     self.HELIUM = _helium1()
     self.PRINT = _print15()
     self._name = "PINT"
     self._keywords = {'T_tol': 'T_TOL', 'Fix_centroid_pos': 'FIX_CENTROID_POS', 'Max_step': 'MAX_STEP', 'Temp': 'TEMP', 'Iteration': 'ITERATION', 'Num_steps': 'NUM_STEPS', 'Propagator': 'PROPAGATOR', 'Harm_int': 'HARM_INT', 'P': 'P', 'Nrespa': 'NRESPA', 'Proc_per_replica': 'PROC_PER_REPLICA', 'Dt': 'DT', 'Transformation': 'TRANSFORMATION'}
     self._subsections = {'BEADS': 'BEADS', 'STAGING': 'STAGING', 'PIGLET': 'PIGLET', 'GLE': 'GLE', 'NORMALMODE': 'NORMALMODE', 'INIT': 'INIT', 'PILE': 'PILE', 'NOSE': 'NOSE', 'PRINT': 'PRINT', 'HELIUM': 'HELIUM'}
     self._aliases = {'Temp_to': 'T_tol'}
Example #9
0
 def __init__(self):
     InputSection.__init__(self)
     self.Parmtype = None
     self.Parm_file_name = None
     self.Vdw_scale14 = None
     self.Ei_scale14 = None
     self.Shift_cutoff = None
     self.Do_nonbonded = None
     self.Ignore_missing_critical_params = None
     self.Multiple_potential = None
     self.Zbl_scattering = None
     self.SPLINE_list = []
     self.NONBONDED = _nonbonded1()
     self.NONBONDED14 = _nonbonded141()
     self.CHARGE_list = []
     self.CHARGES = _charges1()
     self.SHELL_list = []
     self.BOND_list = []
     self.BEND_list = []
     self.TORSION_list = []
     self.IMPROPER_list = []
     self.OPBEND_list = []
     self.DIPOLE_list = []
     self.QUADRUPOLE_list = []
     self._name = "FORCEFIELD"
     self._keywords = {'Shift_cutoff': 'SHIFT_CUTOFF', 'Ignore_missing_critical_params': 'IGNORE_MISSING_CRITICAL_PARAMS', 'Parmtype': 'PARMTYPE', 'Vdw_scale14': 'VDW_SCALE14', 'Multiple_potential': 'MULTIPLE_POTENTIAL', 'Zbl_scattering': 'ZBL_SCATTERING', 'Parm_file_name': 'PARM_FILE_NAME', 'Do_nonbonded': 'DO_NONBONDED', 'Ei_scale14': 'EI_SCALE14'}
     self._subsections = {'CHARGES': 'CHARGES', 'NONBONDED': 'NONBONDED', 'NONBONDED14': 'NONBONDED14'}
     self._repeated_subsections = {'OPBEND': '_opbend1', 'SHELL': '_shell2', 'DIPOLE': '_dipole2', 'IMPROPER': '_improper1', 'CHARGE': '_charge3', 'BEND': '_bend1', 'QUADRUPOLE': '_quadrupole1', 'BOND': '_bond1', 'SPLINE': '_spline1', 'TORSION': '_torsion1'}
     self._attributes = ['SPLINE_list', 'CHARGE_list', 'SHELL_list', 'BOND_list', 'BEND_list', 'TORSION_list', 'IMPROPER_list', 'OPBEND_list', 'DIPOLE_list', 'QUADRUPOLE_list']
Example #10
0
 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']
Example #11
0
 def __init__(self):
     InputSection.__init__(self)
     self.Def_type = None
     self.Atoms = None
     self.Normal_vector = None
     self._name = "PLANE"
     self._keywords = {'Def_type': 'DEF_TYPE', 'Normal_vector': 'NORMAL_VECTOR', 'Atoms': 'ATOMS'}
Example #12
0
 def __init__(self):
     InputSection.__init__(self)
     self.Cutoff = None
     self.Rc_taper = None
     self.Rc_range = None
     self._name = "EXCHANGE"
     self._keywords = {'Cutoff': 'CUTOFF', 'Rc_taper': 'RC_TAPER', 'Rc_range': 'RC_RANGE'}
Example #13
0
 def __init__(self):
     InputSection.__init__(self)
     self.Beta = None
     self.Rho_zero = None
     self._name = "FATTEBERT-GYGI"
     self._keywords = {'Beta': 'BETA', 'Rho_zero': 'RHO_ZERO'}
     self._aliases = {'Rho0': 'Rho_zero'}
Example #14
0
 def __init__(self):
     InputSection.__init__(self)
     self.Itimes_start = None
     self.Avecpu = None
     self.Avehugoniot = None
     self.Avetemp_baro = None
     self.Avepot = None
     self.Avekin = None
     self.Avetemp = None
     self.Avekin_qm = None
     self.Avetemp_qm = None
     self.Avevol = None
     self.Avecell_a = None
     self.Avecell_b = None
     self.Avecell_c = None
     self.Avealpha = None
     self.Avebeta = None
     self.Avegamma = None
     self.Ave_econs = None
     self.Ave_press = None
     self.Ave_pxx = None
     self.Ave_pv_vir = None
     self.Ave_pv_tot = None
     self.Ave_pv_kin = None
     self.Ave_pv_cnstr = None
     self.Ave_pv_xc = None
     self.Ave_pv_fock_4c = None
     self.Ave_colvars = None
     self.Ave_mmatrix = None
     self._name = "RESTART_AVERAGES"
     self._keywords = {'Ave_econs': 'AVE_ECONS', 'Avehugoniot': 'AVEHUGONIOT', 'Ave_pv_xc': 'AVE_PV_XC', 'Ave_pv_vir': 'AVE_PV_VIR', 'Ave_pv_tot': 'AVE_PV_TOT', 'Avekin': 'AVEKIN', 'Avepot': 'AVEPOT', 'Ave_pv_kin': 'AVE_PV_KIN', 'Avealpha': 'AVEALPHA', 'Avebeta': 'AVEBETA', 'Itimes_start': 'ITIMES_START', 'Avegamma': 'AVEGAMMA', 'Ave_pxx': 'AVE_PXX', 'Ave_pv_fock_4c': 'AVE_PV_FOCK_4C', 'Avetemp_qm': 'AVETEMP_QM', 'Avecell_b': 'AVECELL_B', 'Avecell_c': 'AVECELL_C', 'Ave_pv_cnstr': 'AVE_PV_CNSTR', 'Avecell_a': 'AVECELL_A', 'Avekin_qm': 'AVEKIN_QM', 'Avetemp_baro': 'AVETEMP_BARO', 'Avevol': 'AVEVOL', 'Ave_colvars': 'AVE_COLVARS', 'Ave_mmatrix': 'AVE_MMATRIX', 'Avetemp': 'AVETEMP', 'Avecpu': 'AVECPU', 'Ave_press': 'AVE_PRESS'}
Example #15
0
 def __init__(self):
     InputSection.__init__(self)
     self.Ensemble = None
     self.Steps = None
     self.Timestep = None
     self.Step_start_val = None
     self.Time_start_val = None
     self.Econs_start_val = None
     self.Temperature = None
     self.Temp_tol = None
     self.Temp_kind = None
     self.Scale_temp_kind = None
     self.Comvel_tol = None
     self.Angvel_tol = None
     self.Angvel_zero = None
     self.Annealing = None
     self.Annealing_cell = None
     self.Displacement_tol = None
     self.LANGEVIN = _langevin1()
     self.MSST = _msst1()
     self.BAROSTAT = _barostat1()
     self.THERMOSTAT = _thermostat2()
     self.RESPA = _respa1()
     self.SHELL = _shell1()
     self.ADIABATIC_DYNAMICS = _adiabatic_dynamics1()
     self.VELOCITY_SOFTENING = _velocity_softening1()
     self.REFTRAJ = _reftraj1()
     self.AVERAGES = _averages1()
     self.THERMAL_REGION = _thermal_region1()
     self.PRINT = _print12()
     self.CASCADE = _cascade1()
     self._name = "MD"
     self._keywords = {'Annealing_cell': 'ANNEALING_CELL', 'Step_start_val': 'STEP_START_VAL', 'Angvel_tol': 'ANGVEL_TOL', 'Temperature': 'TEMPERATURE', 'Angvel_zero': 'ANGVEL_ZERO', 'Econs_start_val': 'ECONS_START_VAL', 'Timestep': 'TIMESTEP', 'Time_start_val': 'TIME_START_VAL', 'Temp_kind': 'TEMP_KIND', 'Displacement_tol': 'DISPLACEMENT_TOL', 'Temp_tol': 'TEMP_TOL', 'Steps': 'STEPS', 'Annealing': 'ANNEALING', 'Comvel_tol': 'COMVEL_TOL', 'Scale_temp_kind': 'SCALE_TEMP_KIND', 'Ensemble': 'ENSEMBLE'}
     self._subsections = {'THERMAL_REGION': 'THERMAL_REGION', 'SHELL': 'SHELL', 'BAROSTAT': 'BAROSTAT', 'THERMOSTAT': 'THERMOSTAT', 'CASCADE': 'CASCADE', 'VELOCITY_SOFTENING': 'VELOCITY_SOFTENING', 'LANGEVIN': 'LANGEVIN', 'RESPA': 'RESPA', 'ADIABATIC_DYNAMICS': 'ADIABATIC_DYNAMICS', 'REFTRAJ': 'REFTRAJ', 'PRINT': 'PRINT', 'AVERAGES': 'AVERAGES', 'MSST': 'MSST'}
     self._aliases = {'Temp_to': 'Temp_tol', 'Temperature_tolerance': 'Temp_tol'}
Example #16
0
 def __init__(self):
     InputSection.__init__(self)
     self.Energy_scaling = None
     self.Spin_configuration = []
     self._name = "LOW_SPIN_ROKS"
     self._keywords = {'Energy_scaling': 'ENERGY_SCALING'}
     self._repeated_keywords = {'Spin_configuration': 'SPIN_CONFIGURATION'}
Example #17
0
 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']
Example #18
0
 def __init__(self):
     InputSection.__init__(self)
     self.Section_parameters = None
     self.Add_last = None
     self.Common_iteration_levels = None
     self.Filename = None
     self.Log_print_key = None
     self.Omit_headers = None
     self.Ndigits = None
     self.Core_hamiltonian = None
     self.Density = None
     self.Kinetic_energy = None
     self.Kohn_sham_matrix = None
     self.Matrix_vxc = None
     self.Ortho = None
     self.Overlap = None
     self.Fermi_contact = None
     self.Pso = None
     self.Efg = None
     self.Potential_energy = None
     self.Oce_hard = None
     self.Oce_soft = None
     self.W_matrix = None
     self.W_matrix_aux_fit = None
     self.Derivatives = None
     self.EACH = _each195()
     self._name = "AO_MATRICES"
     self._keywords = {'Derivatives': 'DERIVATIVES', 'Log_print_key': 'LOG_PRINT_KEY', 'Oce_hard': 'OCE_HARD', 'Density': 'DENSITY', 'Overlap': 'OVERLAP', 'Filename': 'FILENAME', 'W_matrix': 'W_MATRIX', 'Omit_headers': 'OMIT_HEADERS', 'Efg': 'EFG', 'Ndigits': 'NDIGITS', 'Pso': 'PSO', 'Matrix_vxc': 'MATRIX_VXC', 'Core_hamiltonian': 'CORE_HAMILTONIAN', 'Oce_soft': 'OCE_SOFT', 'W_matrix_aux_fit': 'W_MATRIX_AUX_FIT', 'Ortho': 'ORTHO', 'Add_last': 'ADD_LAST', 'Potential_energy': 'POTENTIAL_ENERGY', 'Kohn_sham_matrix': 'KOHN_SHAM_MATRIX', 'Fermi_contact': 'FERMI_CONTACT', 'Common_iteration_levels': 'COMMON_ITERATION_LEVELS', 'Kinetic_energy': 'KINETIC_ENERGY'}
     self._subsections = {'EACH': 'EACH'}
     self._attributes = ['Section_parameters']
Example #19
0
 def __init__(self):
     InputSection.__init__(self)
     self.Section_parameters = None
     self.Parameter_set = None
     self._name = "HCTH"
     self._keywords = {'Parameter_set': 'PARAMETER_SET'}
     self._attributes = ['Section_parameters']
Example #20
0
 def __init__(self):
     InputSection.__init__(self)
     self.PLANE_list = []
     self.POINT_list = []
     self._name = "ANGLE_PLANE_PLANE"
     self._repeated_subsections = {'PLANE': '_plane3', 'POINT': '_point44'}
     self._attributes = ['PLANE_list', 'POINT_list']
Example #21
0
 def __init__(self):
     InputSection.__init__(self)
     self.Max_iter_lumo = None
     self.Eps_lumo = None
     self.Max_scf = None
     self.Max_scf_history = None
     self.Max_diis = None
     self.Level_shift = None
     self.Eps_scf = None
     self.Eps_scf_history = None
     self.Cholesky = None
     self.Eps_eigval = None
     self.Eps_diis = None
     self.Scf_guess = None
     self.Nrow_block = None
     self.Ncol_block = None
     self.Added_mos = None
     self.Roks_scheme = None
     self.Roks_f = None
     self.Roks_parameters = None
     self.OT = _ot1()
     self.DIAGONALIZATION = _diagonalization1()
     self.OUTER_SCF = _outer_scf1()
     self.SMEAR = _smear1()
     self.MIXING = _mixing2()
     self.PRINT = _print18()
     self._name = "SCF"
     self._keywords = {'Roks_scheme': 'ROKS_SCHEME', 'Cholesky': 'CHOLESKY', 'Max_scf_history': 'MAX_SCF_HISTORY', 'Level_shift': 'LEVEL_SHIFT', 'Added_mos': 'ADDED_MOS', 'Max_diis': 'MAX_DIIS', 'Roks_f': 'ROKS_F', 'Ncol_block': 'NCOL_BLOCK', 'Eps_diis': 'EPS_DIIS', 'Max_iter_lumo': 'MAX_ITER_LUMO', 'Eps_scf': 'EPS_SCF', 'Nrow_block': 'NROW_BLOCK', 'Roks_parameters': 'ROKS_PARAMETERS', 'Max_scf': 'MAX_SCF', 'Eps_scf_history': 'EPS_SCF_HISTORY', 'Scf_guess': 'SCF_GUESS', 'Eps_lumo': 'EPS_LUMO', 'Eps_eigval': 'EPS_EIGVAL'}
     self._subsections = {'SMEAR': 'SMEAR', 'OUTER_SCF': 'OUTER_SCF', 'PRINT': 'PRINT', 'MIXING': 'MIXING', 'DIAGONALIZATION': 'DIAGONALIZATION', 'OT': 'OT'}
     self._aliases = {'Max_iter_lumos': 'Max_iter_lumo', 'F_roks': 'Roks_f', 'Max_scf_hist': 'Max_scf_history', 'Eps_lumos': 'Eps_lumo', 'Roks_parameter': 'Roks_parameters', 'Eps_scf_hist': 'Eps_scf_history', 'Max_diis_buffer_size': 'Max_diis', 'Lshift': 'Level_shift'}
Example #22
0
 def __init__(self):
     InputSection.__init__(self)
     self.Basis_type = None
     self.Num_gto = None
     self.Num_slater = None
     self.Start_index = None
     self.S_exponents = None
     self.P_exponents = None
     self.D_exponents = None
     self.F_exponents = None
     self.S_quantum_numbers = None
     self.P_quantum_numbers = None
     self.D_quantum_numbers = None
     self.F_quantum_numbers = None
     self.Geometrical_factor = None
     self.Geo_start_value = None
     self.Basis_set_file_name = None
     self.Basis_set = None
     self.Quadrature = None
     self.Grid_points = None
     self.Eps_eigenvalue = None
     self.BASIS = _basis3()
     self._name = "PP_BASIS"
     self._keywords = {'Eps_eigenvalue': 'EPS_EIGENVALUE', 'Grid_points': 'GRID_POINTS', 'D_exponents': 'D_EXPONENTS', 'Num_gto': 'NUM_GTO', 'D_quantum_numbers': 'D_QUANTUM_NUMBERS', 'S_quantum_numbers': 'S_QUANTUM_NUMBERS', 'F_exponents': 'F_EXPONENTS', 'Basis_set_file_name': 'BASIS_SET_FILE_NAME', 'Num_slater': 'NUM_SLATER', 'Quadrature': 'QUADRATURE', 'Geometrical_factor': 'GEOMETRICAL_FACTOR', 'F_quantum_numbers': 'F_QUANTUM_NUMBERS', 'P_exponents': 'P_EXPONENTS', 'Geo_start_value': 'GEO_START_VALUE', 'Basis_set': 'BASIS_SET', 'Basis_type': 'BASIS_TYPE', 'P_quantum_numbers': 'P_QUANTUM_NUMBERS', 'S_exponents': 'S_EXPONENTS', 'Start_index': 'START_INDEX'}
     self._subsections = {'BASIS': 'BASIS'}
     self._aliases = {'Orbital_basis_set': 'Basis_set', 'Orb_basis': 'Basis_set'}
Example #23
0
 def __init__(self):
     InputSection.__init__(self)
     self.RUN_INFO = _run_info1()
     self.CG_INFO = _cg_info1()
     self.RESTART = _restart7()
     self._name = "PRINT"
     self._subsections = {'RUN_INFO': 'RUN_INFO', 'RESTART': 'RESTART', 'CG_INFO': 'CG_INFO'}
Example #24
0
 def __init__(self):
     InputSection.__init__(self)
     self.MSD_KIND = _msd_kind1()
     self.MSD_MOLECULE = _msd_molecule1()
     self.DISPLACED_ATOM = _displaced_atom1()
     self._name = "PRINT"
     self._subsections = {'MSD_KIND': 'MSD_KIND', 'MSD_MOLECULE': 'MSD_MOLECULE', 'DISPLACED_ATOM': 'DISPLACED_ATOM'}
Example #25
0
 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'}
Example #26
0
 def __init__(self):
     InputSection.__init__(self)
     self.THERMOSTAT_INFO = _thermostat_info1()
     self.TEMPERATURE = _temperature1()
     self.ENERGY = _energy1()
     self._name = "PRINT"
     self._subsections = {'ENERGY': 'ENERGY', 'THERMOSTAT_INFO': 'THERMOSTAT_INFO', 'TEMPERATURE': 'TEMPERATURE'}
Example #27
0
 def __init__(self):
     InputSection.__init__(self)
     self.Strength = None
     self.Target = None
     self.Functional_form = None
     self._name = "S2_RESTRAINT"
     self._keywords = {'Strength': 'STRENGTH', 'Target': 'TARGET', 'Functional_form': 'FUNCTIONAL_FORM'}
Example #28
0
 def __init__(self):
     InputSection.__init__(self)
     self.Unix = None
     self.Port = None
     self.Host = None
     self._name = "DRIVER"
     self._keywords = {'Unix': 'UNIX', 'Host': 'HOST', 'Port': 'PORT'}
Example #29
0
 def __init__(self):
     InputSection.__init__(self)
     self.Quadrature_points = None
     self.Size_integ_group = None
     self._name = "RI_LAPLACE"
     self._keywords = {'Size_integ_group': 'SIZE_INTEG_GROUP', 'Quadrature_points': 'QUADRATURE_POINTS'}
     self._aliases = {'Laplace_num_quad_points': 'Quadrature_points', 'Laplace_group_size': 'Size_integ_group'}
Example #30
0
 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'}
Example #31
0
 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 = _each291()
     self._name = "ATOMIC_COORDINATES"
     self._keywords = {
         'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
         'Log_print_key': 'LOG_PRINT_KEY',
         'Add_last': 'ADD_LAST',
         'Unit': 'UNIT',
         'Filename': 'FILENAME'
     }
     self._subsections = {'EACH': 'EACH'}
     self._attributes = ['Section_parameters']
Example #32
0
 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 = {
         'Dielectric_constant': 'DIELECTRIC_CONSTANT',
         'Y_xtnt': 'Y_XTNT',
         'Smoothing_width': 'SMOOTHING_WIDTH',
         'Z_xtnt': 'Z_XTNT',
         'X_xtnt': 'X_XTNT'
     }
     self._aliases = {
         'Epsilon': 'Dielectric_constant',
         'Zeta': 'Smoothing_width'
     }
Example #33
0
 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.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._name = "EACH"
     self._keywords = {'Md': 'MD', 'Powell_opt': 'POWELL_OPT', 'Replica_eval': 'REPLICA_EVAL', 'Just_energy': 'JUST_ENERGY', 'Metadynamics': 'METADYNAMICS', 'Geo_opt': 'GEO_OPT', 'Band': 'BAND', 'Xas_scf': 'XAS_SCF', 'Rot_opt': 'ROT_OPT', 'Spline_find_coeffs': 'SPLINE_FIND_COEFFS', 'Shell_opt': 'SHELL_OPT', 'Cell_opt': 'CELL_OPT', 'Qs_scf': 'QS_SCF', 'Ep_lin_solver': 'EP_LIN_SOLVER', 'Bsse': 'BSSE'}
Example #34
0
 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 = _each223()
     self._name = "HYPERFINE_COUPLING_TENSOR"
     self._keywords = {
         'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
         'Interaction_radius': 'INTERACTION_RADIUS',
         'Log_print_key': 'LOG_PRINT_KEY',
         'Add_last': 'ADD_LAST',
         'Filename': 'FILENAME'
     }
     self._subsections = {'EACH': 'EACH'}
     self._attributes = ['Section_parameters']
Example #35
0
 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 = _each141()
     self._name = "RESTART"
     self._keywords = {
         'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
         'Backup_copies': 'BACKUP_COPIES',
         'Log_print_key': 'LOG_PRINT_KEY',
         'Add_last': 'ADD_LAST',
         'Filename': 'FILENAME'
     }
     self._subsections = {'EACH': 'EACH'}
     self._attributes = ['Section_parameters']
Example #36
0
 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 = {
         'Scale_coulomb': 'SCALE_COULOMB',
         'T_c_g_data': 'T_C_G_DATA',
         'Scale_gaussian': 'SCALE_GAUSSIAN',
         'Scale_longrange': 'SCALE_LONGRANGE',
         'Potential_type': 'POTENTIAL_TYPE',
         'Cutoff_radius': 'CUTOFF_RADIUS',
         'Omega': 'OMEGA'
     }
Example #37
0
 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 = {
         'PLANAR': '_planar2',
         'AA_CUBOIDAL': '_aa_cuboidal2',
         'AA_PLANAR': '_aa_planar2',
         'AA_CYLINDRICAL': '_aa_cylindrical2'
     }
     self._attributes = [
         'AA_PLANAR_list', 'PLANAR_list', 'AA_CYLINDRICAL_list',
         'AA_CUBOIDAL_list'
     ]
Example #38
0
 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 = {
         'Dielectric_constant': 'DIELECTRIC_CONSTANT',
         'Base_center': 'BASE_CENTER',
         'Base_radii': 'BASE_RADII',
         'Smoothing_width': 'SMOOTHING_WIDTH',
         'X_xtnt': 'X_XTNT'
     }
     self._aliases = {
         'Epsilon': 'Dielectric_constant',
         'Zeta': 'Smoothing_width'
     }
Example #39
0
 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.Type_of_density = None
     self.EACH = _each343()
     self._name = "FIT_CHARGE"
     self._keywords = {
         'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
         'Log_print_key': 'LOG_PRINT_KEY',
         'Add_last': 'ADD_LAST',
         'Type_of_density': 'TYPE_OF_DENSITY',
         'Filename': 'FILENAME'
     }
     self._subsections = {'EACH': 'EACH'}
     self._attributes = ['Section_parameters']
Example #40
0
 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.Num_gto = None
     self.EACH = _each442()
     self._name = "FIT_DENSITY"
     self._keywords = {
         'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
         'Log_print_key': 'LOG_PRINT_KEY',
         'Add_last': 'ADD_LAST',
         'Num_gto': 'NUM_GTO',
         'Filename': 'FILENAME'
     }
     self._subsections = {'EACH': 'EACH'}
     self._attributes = ['Section_parameters']
Example #41
0
 def __init__(self):
     InputSection.__init__(self)
     self.Projected_area = []
     self.Projected_area_2 = []
     self.Winding_number_2 = []
     self.Moment_of_inertia = []
     self.Rdf = []
     self.Rho = []
     self.Iweight = None
     self._name = "AVERAGES"
     self._keywords = {'Iweight': 'IWEIGHT'}
     self._repeated_keywords = {
         'Moment_of_inertia': 'MOMENT_OF_INERTIA',
         'Winding_number_2': 'WINDING_NUMBER_2',
         'Projected_area': 'PROJECTED_AREA',
         'Rdf': 'RDF',
         'Rho': 'RHO',
         'Projected_area_2': 'PROJECTED_AREA_2'
     }
Example #42
0
 def __init__(self):
     InputSection.__init__(self)
     self.Atoms = None
     self.A = None
     self.B = None
     self.Lambda1 = None
     self.Lambda2 = None
     self.Alpha = None
     self.Beta = None
     self.N = None
     self.C = None
     self.D = None
     self.H = None
     self.Lambda3 = None
     self.Bigr = None
     self.Bigd = None
     self.Rcut = None
     self._name = "TERSOFF"
     self._keywords = {'A': 'A', 'C': 'C', 'B': 'B', 'D': 'D', 'Bigr': 'BIGR', 'H': 'H', 'Rcut': 'RCUT', 'Atoms': 'ATOMS', 'Beta': 'BETA', 'Bigd': 'BIGD', 'Alpha': 'ALPHA', 'N': 'N', 'Lambda1': 'LAMBDA1', 'Lambda2': 'LAMBDA2', 'Lambda3': 'LAMBDA3'}
Example #43
0
 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.Pcut = None
     self.Qcut = None
     self.Nc = None
     self.Lambda = None
     self.Lambda = None
     self._name = "ACID_HYDRONIUM_DISTANCE"
     self._keywords = {'Pwoh': 'PWOH', 'Qwoh': 'QWOH', 'Qaoh': 'QAOH', 'Rwoh': 'RWOH', 'Nc': 'NC', 'Raoh': 'RAOH', 'Pcut': 'PCUT', 'Paoh': 'PAOH', 'Lambda': 'LAMBDA', 'Qcut': 'QCUT'}
     self._repeated_keywords = {'Oxygens_water': 'OXYGENS_WATER', 'Oxygens_acid': 'OXYGENS_ACID', 'Hydrogens': 'HYDROGENS'}
Example #44
0
 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 = _each133()
     self._name = "PRINT"
     self._keywords = {
         'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
         'Log_print_key': 'LOG_PRINT_KEY',
         'Add_last': 'ADD_LAST',
         'Load_balance_info': 'LOAD_BALANCE_INFO',
         'Filename': 'FILENAME'
     }
     self._subsections = {'EACH': 'EACH'}
     self._attributes = ['Section_parameters']
Example #45
0
 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 = _print61()
     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',
         'Run_type': 'RUN_TYPE',
         'Calculate_states': 'CALCULATE_STATES',
         'Atomic_number': 'ATOMIC_NUMBER',
         'Coulomb_integrals': 'COULOMB_INTEGRALS',
         'Exchange_integrals': 'EXCHANGE_INTEGRALS',
         'Max_angular_momentum': 'MAX_ANGULAR_MOMENTUM',
         'Element': 'ELEMENT'
     }
     self._repeated_keywords = {
         'Electron_configuration': 'ELECTRON_CONFIGURATION'
     }
     self._subsections = {
         'AE_BASIS': 'AE_BASIS',
         'OPTIMIZATION': 'OPTIMIZATION',
         'PRINT': 'PRINT',
         'PP_BASIS': 'PP_BASIS',
         'POWELL': 'POWELL',
         'POTENTIAL': 'POTENTIAL'
     }
     self._repeated_subsections = {'METHOD': '_method1'}
     self._attributes = ['METHOD_list']
Example #46
0
 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 = {
         'Derivative_method': 'DERIVATIVE_METHOD',
         'Max_iter': 'MAX_ITER',
         'Mixing': 'MIXING',
         'Beta': 'BETA',
         'Eps_scf': 'EPS_SCF',
         'Eps_sccs': 'EPS_SCCS',
         'Dielectric_constant': 'DIELECTRIC_CONSTANT',
         'Alpha': 'ALPHA',
         'Method': 'METHOD',
         'Gamma': 'GAMMA',
         'Delta_rho': 'DELTA_RHO'
     }
     self._subsections = {
         'ANDREUSSI': 'ANDREUSSI',
         'FATTEBERT_GYGI': 'FATTEBERT-GYGI'
     }
     self._aliases = {
         'Tau_pol': 'Eps_sccs',
         'Eps_iter': 'Eps_sccs',
         'Surface_tension': 'Gamma',
         'Eta': 'Mixing',
         'Epsilon_solvent': 'Dielectric_constant'
     }
     self._attributes = ['Section_parameters']
Example #47
0
 def __init__(self):
     InputSection.__init__(self)
     self.Group_energy_size = None
     self.Group_energy_nr = None
     self.Group_cc_size = None
     self.Group_anlysis_nr = None
     self.Num_mc_elem = None
     self.Rnd_deterministic = None
     self.Task_type = None
     self.Nr_temperature = None
     self.Temperature = None
     self.Num_mv_elem_in_cell = None
     self.Sub_box = None
     self.Pressure = None
     self.Volume_isotropic = None
     self.Move_center_of_mass = None
     self.Esimate_acc_prob = None
     self.Speculative_canceling = None
     self.Use_scf_energy_info = None
     self.Result_list_in_memory = None
     self.Info_out_step_size = None
     self.Restart_in = None
     self.Restart_out = None
     self.Energy_file_name = None
     self.Print_only_acc = None
     self.Print_coords = None
     self.Print_forces = None
     self.Print_dipole = None
     self.Print_cell = None
     self.Print_energies = None
     self.Dot_tree = None
     self.All_conf_file_name = None
     self.Print_test_output = None
     self.MOVE_TYPE_list = []
     self.NMC_MOVES_list = []
     self.TMC_ANALYSIS = _tmc_analysis1()
     self.TMC_ANALYSIS_FILES = _tmc_analysis_files1()
     self._name = "TMC"
     self._keywords = {'Print_cell': 'PRINT_CELL', 'Temperature': 'TEMPERATURE', 'Group_anlysis_nr': 'GROUP_ANLYSIS_NR', 'Num_mc_elem': 'NUM_MC_ELEM', 'Volume_isotropic': 'VOLUME_ISOTROPIC', 'Print_only_acc': 'PRINT_ONLY_ACC', 'Esimate_acc_prob': 'ESIMATE_ACC_PROB', 'Group_cc_size': 'GROUP_CC_SIZE', 'Info_out_step_size': 'INFO_OUT_STEP_SIZE', 'Pressure': 'PRESSURE', 'Rnd_deterministic': 'RND_DETERMINISTIC', 'Move_center_of_mass': 'MOVE_CENTER_OF_MASS', 'Num_mv_elem_in_cell': 'NUM_MV_ELEM_IN_CELL', 'Restart_out': 'RESTART_OUT', 'Task_type': 'TASK_TYPE', 'Print_forces': 'PRINT_FORCES', 'Group_energy_size': 'GROUP_ENERGY_SIZE', 'Print_energies': 'PRINT_ENERGIES', 'Print_dipole': 'PRINT_DIPOLE', 'All_conf_file_name': 'ALL_CONF_FILE_NAME', 'Print_coords': 'PRINT_COORDS', 'Group_energy_nr': 'GROUP_ENERGY_NR', 'Sub_box': 'SUB_BOX', 'Print_test_output': 'PRINT_TEST_OUTPUT', 'Nr_temperature': 'NR_TEMPERATURE', 'Speculative_canceling': 'SPECULATIVE_CANCELING', 'Result_list_in_memory': 'RESULT_LIST_IN_MEMORY', 'Dot_tree': 'DOT_TREE', 'Energy_file_name': 'ENERGY_FILE_NAME', 'Restart_in': 'RESTART_IN', 'Use_scf_energy_info': 'USE_SCF_ENERGY_INFO'}
     self._subsections = {'TMC_ANALYSIS_FILES': 'TMC_ANALYSIS_FILES', 'TMC_ANALYSIS': 'TMC_ANALYSIS'}
     self._repeated_subsections = {'MOVE_TYPE': '_move_type1', 'NMC_MOVES': '_nmc_moves1'}
     self._attributes = ['MOVE_TYPE_list', 'NMC_MOVES_list']
Example #48
0
 def __init__(self):
     InputSection.__init__(self)
     self.Section_parameters = None
     self.Interpolate_shift = None
     self.Nics = None
     self.Nics_file_name = None
     self.Restart_nmr = None
     self.Shift_gapw_radius = None
     self.PRINT = _print49()
     self.INTERPOLATOR = _interpolator10()
     self._name = "NMR"
     self._keywords = {
         'Restart_nmr': 'RESTART_NMR',
         'Nics': 'NICS',
         'Shift_gapw_radius': 'SHIFT_GAPW_RADIUS',
         'Interpolate_shift': 'INTERPOLATE_SHIFT',
         'Nics_file_name': 'NICS_FILE_NAME'
     }
     self._subsections = {'PRINT': 'PRINT', 'INTERPOLATOR': 'INTERPOLATOR'}
     self._attributes = ['Section_parameters']
Example #49
0
 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 = {
         'Exclude_mm': 'EXCLUDE_MM',
         'Molecule': 'MOLECULE',
         'Exclude_qm': 'EXCLUDE_QM',
         'Molname': 'MOLNAME',
         'Targets': 'TARGETS',
         'Atom_type': 'ATOM_TYPE'
     }
     self._subsections = {'RESTRAINT': 'RESTRAINT'}
     self._aliases = {'Segname': 'Molname'}
Example #50
0
 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',
         'Print_level': 'PRINT_LEVEL',
         'Store_wfn': 'STORE_WFN',
         'Rel_cutoff': 'REL_CUTOFF',
         'Cutoff': 'CUTOFF'
     }
     self._aliases = {
         'Iolevel': 'Print_level',
         'Store_wavefunction': 'Store_wfn',
         'Relative_cutoff': 'Rel_cutoff'
     }
Example #51
0
 def __init__(self):
     InputSection.__init__(self)
     self.V_d = None
     self.A = None
     self.B = None
     self.C = None
     self.N_prtn = None
     self.Thickness = None
     self.Smoothing_width = None
     self._name = "PLANAR"
     self._keywords = {
         'A': 'A',
         'C': 'C',
         'B': 'B',
         'Smoothing_width': 'SMOOTHING_WIDTH',
         'Thickness': 'THICKNESS',
         'V_d': 'V_D',
         'N_prtn': 'N_PRTN'
     }
     self._aliases = {'Sigma': 'Smoothing_width'}
Example #52
0
 def __init__(self):
     InputSection.__init__(self)
     self.Eps = None
     self.Max_iter = None
     self.Restart_every = None
     self.Preconditioner = None
     self.Energy_gap = None
     self.Restart = None
     self.Wfn_restart_file_name = None
     self.LOCALIZE = _localize3()
     self.CURRENT = _current2()
     self.NMR = _nmr1()
     self.SPINSPIN = _spinspin1()
     self.EPR = _epr1()
     self.POLAR = _polar1()
     self.PRINT = _print55()
     self._name = "LINRES"
     self._keywords = {'Wfn_restart_file_name': 'WFN_RESTART_FILE_NAME', 'Max_iter': 'MAX_ITER', 'Eps': 'EPS', 'Preconditioner': 'PRECONDITIONER', 'Energy_gap': 'ENERGY_GAP', 'Restart_every': 'RESTART_EVERY', 'Restart': 'RESTART'}
     self._subsections = {'POLAR': 'POLAR', 'NMR': 'NMR', 'EPR': 'EPR', 'CURRENT': 'CURRENT', 'PRINT': 'PRINT', 'SPINSPIN': 'SPINSPIN', 'LOCALIZE': 'LOCALIZE'}
     self._aliases = {'Restart_file_name': 'Wfn_restart_file_name'}
Example #53
0
 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 = _print41()
     self._name = "GENERATE"
     self._keywords = {'Bondlength_min': 'BONDLENGTH_MIN', 'Bondlength_max': 'BONDLENGTH_MAX', 'Bondparm': 'BONDPARM', 'Create_molecules': 'CREATE_MOLECULES', 'Bondparm_factor': 'BONDPARM_FACTOR', 'Reorder': 'REORDER'}
     self._subsections = {'PRINT': 'PRINT', 'NEIGHBOR_LISTS': 'NEIGHBOR_LISTS', 'ISOLATED_ATOMS': 'ISOLATED_ATOMS'}
     self._repeated_subsections = {'IMPROPER': '_improper2', 'TORSION': '_torsion2', 'ANGLE': '_angle1', 'BOND': '_bond2'}
     self._attributes = ['BOND_list', 'ANGLE_list', 'TORSION_list', 'IMPROPER_list']
Example #54
0
 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.Verbose_output = None
     self.Kind_coordination_numbers = []
     self.Atom_coordination_numbers = []
     self.Atomparm = []
     self.PRINT_DFTD = _print_dftd4()
     self._name = "PAIR_POTENTIAL"
     self._keywords = {
         'Exp_pre': 'EXP_PRE',
         'Reference_functional': 'REFERENCE_FUNCTIONAL',
         'Verbose_output': 'VERBOSE_OUTPUT',
         'Calculate_c9_term': 'CALCULATE_C9_TERM',
         'Reference_c9_term': 'REFERENCE_C9_TERM',
         'Scaling': 'SCALING',
         'R_cutoff': 'R_CUTOFF',
         'Parameter_file_name': 'PARAMETER_FILE_NAME',
         'Eps_cn': 'EPS_CN',
         'Long_range_correction': 'LONG_RANGE_CORRECTION',
         'D3_scaling': 'D3_SCALING',
         'D3bj_scaling': 'D3BJ_SCALING',
         'Type': 'TYPE'
     }
     self._repeated_keywords = {
         'Atomparm': 'ATOMPARM',
         'Kind_coordination_numbers': 'KIND_COORDINATION_NUMBERS',
         'Atom_coordination_numbers': 'ATOM_COORDINATION_NUMBERS'
     }
     self._subsections = {'PRINT_DFTD': 'PRINT_DFTD'}
Example #55
0
 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.Delta_charge = None
     self.Derivatives = None
     self.Quadrature = None
     self.Grid_points = None
     self.Num_gto_core = None
     self.Num_gto_extended = None
     self.Num_gto_polarization = None
     self.Extension_basis = None
     self.Geometrical_factor = None
     self.Geo_start_value = None
     self.Confinement = None
     self.Name_body = None
     self.EACH = _each445()
     self._name = "GEOMETRICAL_RESPONSE_BASIS"
     self._keywords = {
         'Derivatives': 'DERIVATIVES',
         'Log_print_key': 'LOG_PRINT_KEY',
         'Name_body': 'NAME_BODY',
         'Grid_points': 'GRID_POINTS',
         'Confinement': 'CONFINEMENT',
         'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
         'Filename': 'FILENAME',
         'Quadrature': 'QUADRATURE',
         'Extension_basis': 'EXTENSION_BASIS',
         'Add_last': 'ADD_LAST',
         'Delta_charge': 'DELTA_CHARGE',
         'Geo_start_value': 'GEO_START_VALUE',
         'Num_gto_polarization': 'NUM_GTO_POLARIZATION',
         'Num_gto_core': 'NUM_GTO_CORE',
         'Geometrical_factor': 'GEOMETRICAL_FACTOR',
         'Num_gto_extended': 'NUM_GTO_EXTENDED'
     }
     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.Stride = None
     self.Append = None
     self.EACH = _each210()
     self._name = "DIRICHLET_CSTR_CHARGE_CUBE"
     self._keywords = {
         'Log_print_key': 'LOG_PRINT_KEY',
         'Common_iteration_levels': 'COMMON_ITERATION_LEVELS',
         'Filename': 'FILENAME',
         'Stride': 'STRIDE',
         'Add_last': 'ADD_LAST',
         'Append': 'APPEND'
     }
     self._subsections = {'EACH': 'EACH'}
     self._attributes = ['Section_parameters']
Example #57
0
 def __init__(self):
     InputSection.__init__(self)
     self.Max_kv = None
     self.Restarts = None
     self.Nev = None
     self.Nlumo = None
     self.Nreortho = None
     self.Kernel = None
     self.Lsd_singlets = None
     self.Invert_s = None
     self.Preconditioner = None
     self.Res_etype = None
     self.Diag_method = None
     self.Oe_corr = None
     self.Convergence = None
     self.XC = _xc1()
     self.SIC = _sic1()
     self._name = "TDDFPT"
     self._keywords = {'Kernel': 'KERNEL', 'Nlumo': 'NLUMO', 'Lsd_singlets': 'LSD_SINGLETS', 'Nreortho': 'NREORTHO', 'Max_kv': 'MAX_KV', 'Invert_s': 'INVERT_S', 'Restarts': 'RESTARTS', 'Preconditioner': 'PRECONDITIONER', 'Diag_method': 'DIAG_METHOD', 'Convergence': 'CONVERGENCE', 'Nev': 'NEV', 'Oe_corr': 'OE_CORR', 'Res_etype': 'RES_ETYPE'}
     self._subsections = {'SIC': 'SIC', 'XC': 'XC'}
     self._aliases = {'Res_e_type': 'Res_etype', 'Reortho': 'Nreortho', 'Reorthogonalitazions': 'Nreortho', 'Conv': 'Convergence', 'Restricted_excitations_type': 'Res_etype', 'Max_vectors': 'Max_kv', 'N_reortho': 'Nreortho', 'Invert_overlap': 'Invert_s', 'Diagonalization_method': 'Diag_method', 'Orbital_eigenvalues_correction': 'Oe_corr', 'Do_kernel': 'Kernel', 'Precond': 'Preconditioner', 'Ev': 'Nev', 'N_ev': 'Nev', 'Method': 'Diag_method', 'N_restarts': 'Restarts'}
Example #58
0
 def __init__(self):
     InputSection.__init__(self)
     self.Scheme = None
     self.Kpoint = []
     self.Symmetry = None
     self.Full_grid = None
     self.Verbose = None
     self.Eps_geo = None
     self.Parallel_group_size = None
     self.Wavefunctions = None
     self._name = "KPOINTS"
     self._keywords = {
         'Wavefunctions': 'WAVEFUNCTIONS',
         'Verbose': 'VERBOSE',
         'Symmetry': 'SYMMETRY',
         'Full_grid': 'FULL_GRID',
         'Eps_geo': 'EPS_GEO',
         'Scheme': 'SCHEME',
         'Parallel_group_size': 'PARALLEL_GROUP_SIZE'
     }
     self._repeated_keywords = {'Kpoint': 'KPOINT'}
Example #59
0
 def __init__(self):
     InputSection.__init__(self)
     self.Atoms_list = []
     self.Function = None
     self.Parameters = []
     self.Values = []
     self.Units = []
     self.Dx = None
     self.Error_limit = None
     self._name = "EXTERNAL_POTENTIAL"
     self._keywords = {
         'Function': 'FUNCTION',
         'Error_limit': 'ERROR_LIMIT',
         'Dx': 'DX'
     }
     self._repeated_keywords = {
         'Units': 'UNITS',
         'Atoms_list': 'ATOMS_LIST',
         'Values': 'VALUES',
         'Parameters': 'PARAMETERS'
     }
Example #60
0
 def __init__(self):
     InputSection.__init__(self)
     self.Rcut = None
     self.Ewald_precision = None
     self.Analytical_gterm = None
     self.Ngrids = None
     self.INTERPOLATOR = _interpolator4()
     self.CHECK_SPLINE = _check_spline2()
     self.PROGRAM_RUN_INFO = _program_run_info24()
     self._name = "MULTIPOLE"
     self._keywords = {
         'Analytical_gterm': 'ANALYTICAL_GTERM',
         'Ngrids': 'NGRIDS',
         'Rcut': 'RCUT',
         'Ewald_precision': 'EWALD_PRECISION'
     }
     self._subsections = {
         'CHECK_SPLINE': 'CHECK_SPLINE',
         'INTERPOLATOR': 'INTERPOLATOR',
         'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'
     }