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.Scale_x = None self._name = "OPTX" self._keywords = {'Scale_x': 'SCALE_X'} self._attributes = ['Section_parameters']
def __init__(self): InputSection.__init__(self) self.Nel = None self.L = None self.N = None self._name = "BETA" self._keywords = {'Nel': 'NEL', 'L': 'L', 'N': 'N'}
def __init__(self): InputSection.__init__(self) self.E_coupl = None self.Mm_potential_file_name = None self.Use_geep_lib = None self.Nocompatibility = None self.Eps_mm_rspace = None self.Spherical_cutoff = None self.Parallel_scheme = None self.Center = None self.Center_type = None self.Center_grid = None self.Initial_translation_vector = None self.Delta_charge = None self.FORCE_MIXING = _force_mixing1() self.QM_KIND_list = [] self.MM_KIND_list = [] self.CELL = _cell3() self.PERIODIC = _periodic5() self.LINK_list = [] self.INTERPOLATOR = _interpolator8() self.FORCEFIELD_list = [] self.WALLS = _walls1() self.IMAGE_CHARGE = _image_charge1() self.PRINT = _print38() self._name = "QMMM" self._keywords = {'Initial_translation_vector': 'INITIAL_TRANSLATION_VECTOR', 'Center': 'CENTER', 'Eps_mm_rspace': 'EPS_MM_RSPACE', 'Nocompatibility': 'NOCOMPATIBILITY', 'Use_geep_lib': 'USE_GEEP_LIB', 'Center_type': 'CENTER_TYPE', 'Parallel_scheme': 'PARALLEL_SCHEME', 'Spherical_cutoff': 'SPHERICAL_CUTOFF', 'E_coupl': 'E_COUPL', 'Center_grid': 'CENTER_GRID', 'Mm_potential_file_name': 'MM_POTENTIAL_FILE_NAME', 'Delta_charge': 'DELTA_CHARGE'} self._subsections = {'INTERPOLATOR': 'INTERPOLATOR', 'FORCE_MIXING': 'FORCE_MIXING', 'CELL': 'CELL', 'WALLS': 'WALLS', 'PERIODIC': 'PERIODIC', 'PRINT': 'PRINT', 'IMAGE_CHARGE': 'IMAGE_CHARGE'} self._repeated_subsections = {'QM_KIND': '_qm_kind3', 'LINK': '_link3', 'MM_KIND': '_mm_kind1', 'FORCEFIELD': '_forcefield2'} self._aliases = {'Ecoupl': 'E_coupl', 'Qmmm_coupling': 'E_coupl'} self._attributes = ['QM_KIND_list', 'MM_KIND_list', 'LINK_list', 'FORCEFIELD_list']
def __init__(self): InputSection.__init__(self) self.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'}
def __init__(self): InputSection.__init__(self) self.Section_parameters = None self.Add_last = None self.Common_iteration_levels = None self.Filename = None self.Log_print_key = None self.Unit = None self.Sab_orb = None self.Sab_aux_fit = None self.Sab_aux_fit_vs_orb = None self.Sab_scp = None self.Sab_vdw = None self.Sab_cn = None self.Sac_ae = None self.Sac_ppl = None self.Sap_ppnl = None self.Sap_oce = None self.Sab_se = None self.Sab_lrc = None self.Sab_tbe = None self.Sab_core = None self.Soo_list = None self.Sip_list = None self.EACH = _each193() self._name = "NEIGHBOR_LISTS" self._keywords = {'Sab_vdw': 'SAB_VDW', 'Sab_aux_fit': 'SAB_AUX_FIT', 'Log_print_key': 'LOG_PRINT_KEY', 'Sab_orb': 'SAB_ORB', 'Sab_cn': 'SAB_CN', 'Sip_list': 'SIP_LIST', 'Common_iteration_levels': 'COMMON_ITERATION_LEVELS', 'Sap_ppnl': 'SAP_PPNL', 'Sab_scp': 'SAB_SCP', 'Filename': 'FILENAME', 'Sab_core': 'SAB_CORE', 'Soo_list': 'SOO_LIST', 'Sac_ae': 'SAC_AE', 'Sab_se': 'SAB_SE', 'Add_last': 'ADD_LAST', 'Sab_aux_fit_vs_orb': 'SAB_AUX_FIT_VS_ORB', 'Sab_tbe': 'SAB_TBE', 'Sab_lrc': 'SAB_LRC', 'Sac_ppl': 'SAC_PPL', 'Unit': 'UNIT', 'Sap_oce': 'SAP_OCE'} self._subsections = {'EACH': 'EACH'} self._attributes = ['Section_parameters']
def __init__(self): InputSection.__init__(self) self.P = None self.Proc_per_replica = None self.Num_steps = None self.Max_step = None self.Iteration = None self.Temp = None self.T_tol = None self.Dt = None self.Harm_int = None self.Nrespa = None self.Transformation = None self.Propagator = None self.Fix_centroid_pos = None self.NORMALMODE = _normalmode1() self.STAGING = _staging1() self.BEADS = _beads1() self.NOSE = _nose6() self.GLE = _gle4() self.PILE = _pile1() self.PIGLET = _piglet1() self.INIT = _init1() self.HELIUM = _helium1() self.PRINT = _print15() self._name = "PINT" self._keywords = {'T_tol': 'T_TOL', 'Fix_centroid_pos': 'FIX_CENTROID_POS', 'Max_step': 'MAX_STEP', 'Temp': 'TEMP', 'Iteration': 'ITERATION', 'Num_steps': 'NUM_STEPS', 'Propagator': 'PROPAGATOR', 'Harm_int': 'HARM_INT', 'P': 'P', 'Nrespa': 'NRESPA', 'Proc_per_replica': 'PROC_PER_REPLICA', 'Dt': 'DT', 'Transformation': 'TRANSFORMATION'} self._subsections = {'BEADS': 'BEADS', 'STAGING': 'STAGING', 'PIGLET': 'PIGLET', 'GLE': 'GLE', 'NORMALMODE': 'NORMALMODE', 'INIT': 'INIT', 'PILE': 'PILE', 'NOSE': 'NOSE', 'PRINT': 'PRINT', 'HELIUM': 'HELIUM'} self._aliases = {'Temp_to': 'T_tol'}
def __init__(self): InputSection.__init__(self) self.Parmtype = None self.Parm_file_name = None self.Vdw_scale14 = None self.Ei_scale14 = None self.Shift_cutoff = None self.Do_nonbonded = None self.Ignore_missing_critical_params = None self.Multiple_potential = None self.Zbl_scattering = None self.SPLINE_list = [] self.NONBONDED = _nonbonded1() self.NONBONDED14 = _nonbonded141() self.CHARGE_list = [] self.CHARGES = _charges1() self.SHELL_list = [] self.BOND_list = [] self.BEND_list = [] self.TORSION_list = [] self.IMPROPER_list = [] self.OPBEND_list = [] self.DIPOLE_list = [] self.QUADRUPOLE_list = [] self._name = "FORCEFIELD" self._keywords = {'Shift_cutoff': 'SHIFT_CUTOFF', 'Ignore_missing_critical_params': 'IGNORE_MISSING_CRITICAL_PARAMS', 'Parmtype': 'PARMTYPE', 'Vdw_scale14': 'VDW_SCALE14', 'Multiple_potential': 'MULTIPLE_POTENTIAL', 'Zbl_scattering': 'ZBL_SCATTERING', 'Parm_file_name': 'PARM_FILE_NAME', 'Do_nonbonded': 'DO_NONBONDED', 'Ei_scale14': 'EI_SCALE14'} self._subsections = {'CHARGES': 'CHARGES', 'NONBONDED': 'NONBONDED', 'NONBONDED14': 'NONBONDED14'} self._repeated_subsections = {'OPBEND': '_opbend1', 'SHELL': '_shell2', 'DIPOLE': '_dipole2', 'IMPROPER': '_improper1', 'CHARGE': '_charge3', 'BEND': '_bend1', 'QUADRUPOLE': '_quadrupole1', 'BOND': '_bond1', 'SPLINE': '_spline1', 'TORSION': '_torsion1'} self._attributes = ['SPLINE_list', 'CHARGE_list', 'SHELL_list', 'BOND_list', 'BEND_list', 'TORSION_list', 'IMPROPER_list', 'OPBEND_list', 'DIPOLE_list', 'QUADRUPOLE_list']
def __init__(self): InputSection.__init__(self) self.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.Def_type = None self.Atoms = None self.Normal_vector = None self._name = "PLANE" self._keywords = {'Def_type': 'DEF_TYPE', 'Normal_vector': 'NORMAL_VECTOR', 'Atoms': 'ATOMS'}
def __init__(self): InputSection.__init__(self) self.Cutoff = None self.Rc_taper = None self.Rc_range = None self._name = "EXCHANGE" self._keywords = {'Cutoff': 'CUTOFF', 'Rc_taper': 'RC_TAPER', 'Rc_range': 'RC_RANGE'}
def __init__(self): InputSection.__init__(self) self.Beta = None self.Rho_zero = None self._name = "FATTEBERT-GYGI" self._keywords = {'Beta': 'BETA', 'Rho_zero': 'RHO_ZERO'} self._aliases = {'Rho0': 'Rho_zero'}
def __init__(self): InputSection.__init__(self) self.Itimes_start = None self.Avecpu = None self.Avehugoniot = None self.Avetemp_baro = None self.Avepot = None self.Avekin = None self.Avetemp = None self.Avekin_qm = None self.Avetemp_qm = None self.Avevol = None self.Avecell_a = None self.Avecell_b = None self.Avecell_c = None self.Avealpha = None self.Avebeta = None self.Avegamma = None self.Ave_econs = None self.Ave_press = None self.Ave_pxx = None self.Ave_pv_vir = None self.Ave_pv_tot = None self.Ave_pv_kin = None self.Ave_pv_cnstr = None self.Ave_pv_xc = None self.Ave_pv_fock_4c = None self.Ave_colvars = None self.Ave_mmatrix = None self._name = "RESTART_AVERAGES" self._keywords = {'Ave_econs': 'AVE_ECONS', 'Avehugoniot': 'AVEHUGONIOT', 'Ave_pv_xc': 'AVE_PV_XC', 'Ave_pv_vir': 'AVE_PV_VIR', 'Ave_pv_tot': 'AVE_PV_TOT', 'Avekin': 'AVEKIN', 'Avepot': 'AVEPOT', 'Ave_pv_kin': 'AVE_PV_KIN', 'Avealpha': 'AVEALPHA', 'Avebeta': 'AVEBETA', 'Itimes_start': 'ITIMES_START', 'Avegamma': 'AVEGAMMA', 'Ave_pxx': 'AVE_PXX', 'Ave_pv_fock_4c': 'AVE_PV_FOCK_4C', 'Avetemp_qm': 'AVETEMP_QM', 'Avecell_b': 'AVECELL_B', 'Avecell_c': 'AVECELL_C', 'Ave_pv_cnstr': 'AVE_PV_CNSTR', 'Avecell_a': 'AVECELL_A', 'Avekin_qm': 'AVEKIN_QM', 'Avetemp_baro': 'AVETEMP_BARO', 'Avevol': 'AVEVOL', 'Ave_colvars': 'AVE_COLVARS', 'Ave_mmatrix': 'AVE_MMATRIX', 'Avetemp': 'AVETEMP', 'Avecpu': 'AVECPU', 'Ave_press': 'AVE_PRESS'}
def __init__(self): InputSection.__init__(self) self.Ensemble = None self.Steps = None self.Timestep = None self.Step_start_val = None self.Time_start_val = None self.Econs_start_val = None self.Temperature = None self.Temp_tol = None self.Temp_kind = None self.Scale_temp_kind = None self.Comvel_tol = None self.Angvel_tol = None self.Angvel_zero = None self.Annealing = None self.Annealing_cell = None self.Displacement_tol = None self.LANGEVIN = _langevin1() self.MSST = _msst1() self.BAROSTAT = _barostat1() self.THERMOSTAT = _thermostat2() self.RESPA = _respa1() self.SHELL = _shell1() self.ADIABATIC_DYNAMICS = _adiabatic_dynamics1() self.VELOCITY_SOFTENING = _velocity_softening1() self.REFTRAJ = _reftraj1() self.AVERAGES = _averages1() self.THERMAL_REGION = _thermal_region1() self.PRINT = _print12() self.CASCADE = _cascade1() self._name = "MD" self._keywords = {'Annealing_cell': 'ANNEALING_CELL', 'Step_start_val': 'STEP_START_VAL', 'Angvel_tol': 'ANGVEL_TOL', 'Temperature': 'TEMPERATURE', 'Angvel_zero': 'ANGVEL_ZERO', 'Econs_start_val': 'ECONS_START_VAL', 'Timestep': 'TIMESTEP', 'Time_start_val': 'TIME_START_VAL', 'Temp_kind': 'TEMP_KIND', 'Displacement_tol': 'DISPLACEMENT_TOL', 'Temp_tol': 'TEMP_TOL', 'Steps': 'STEPS', 'Annealing': 'ANNEALING', 'Comvel_tol': 'COMVEL_TOL', 'Scale_temp_kind': 'SCALE_TEMP_KIND', 'Ensemble': 'ENSEMBLE'} self._subsections = {'THERMAL_REGION': 'THERMAL_REGION', 'SHELL': 'SHELL', 'BAROSTAT': 'BAROSTAT', 'THERMOSTAT': 'THERMOSTAT', 'CASCADE': 'CASCADE', 'VELOCITY_SOFTENING': 'VELOCITY_SOFTENING', 'LANGEVIN': 'LANGEVIN', 'RESPA': 'RESPA', 'ADIABATIC_DYNAMICS': 'ADIABATIC_DYNAMICS', 'REFTRAJ': 'REFTRAJ', 'PRINT': 'PRINT', 'AVERAGES': 'AVERAGES', 'MSST': 'MSST'} self._aliases = {'Temp_to': 'Temp_tol', 'Temperature_tolerance': 'Temp_tol'}
def __init__(self): InputSection.__init__(self) self.Energy_scaling = None self.Spin_configuration = [] self._name = "LOW_SPIN_ROKS" self._keywords = {'Energy_scaling': 'ENERGY_SCALING'} self._repeated_keywords = {'Spin_configuration': 'SPIN_CONFIGURATION'}
def __init__(self): InputSection.__init__(self) self.Section_parameters = None self.Scale_c = None self._name = "P86C" self._keywords = {'Scale_c': 'SCALE_C'} 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.Omit_headers = None self.Ndigits = None self.Core_hamiltonian = None self.Density = None self.Kinetic_energy = None self.Kohn_sham_matrix = None self.Matrix_vxc = None self.Ortho = None self.Overlap = None self.Fermi_contact = None self.Pso = None self.Efg = None self.Potential_energy = None self.Oce_hard = None self.Oce_soft = None self.W_matrix = None self.W_matrix_aux_fit = None self.Derivatives = None self.EACH = _each195() self._name = "AO_MATRICES" self._keywords = {'Derivatives': 'DERIVATIVES', 'Log_print_key': 'LOG_PRINT_KEY', 'Oce_hard': 'OCE_HARD', 'Density': 'DENSITY', 'Overlap': 'OVERLAP', 'Filename': 'FILENAME', 'W_matrix': 'W_MATRIX', 'Omit_headers': 'OMIT_HEADERS', 'Efg': 'EFG', 'Ndigits': 'NDIGITS', 'Pso': 'PSO', 'Matrix_vxc': 'MATRIX_VXC', 'Core_hamiltonian': 'CORE_HAMILTONIAN', 'Oce_soft': 'OCE_SOFT', 'W_matrix_aux_fit': 'W_MATRIX_AUX_FIT', 'Ortho': 'ORTHO', 'Add_last': 'ADD_LAST', 'Potential_energy': 'POTENTIAL_ENERGY', 'Kohn_sham_matrix': 'KOHN_SHAM_MATRIX', 'Fermi_contact': 'FERMI_CONTACT', 'Common_iteration_levels': 'COMMON_ITERATION_LEVELS', 'Kinetic_energy': 'KINETIC_ENERGY'} self._subsections = {'EACH': 'EACH'} self._attributes = ['Section_parameters']
def __init__(self): InputSection.__init__(self) self.Section_parameters = None self.Parameter_set = None self._name = "HCTH" self._keywords = {'Parameter_set': 'PARAMETER_SET'} self._attributes = ['Section_parameters']
def __init__(self): InputSection.__init__(self) self.PLANE_list = [] self.POINT_list = [] self._name = "ANGLE_PLANE_PLANE" self._repeated_subsections = {'PLANE': '_plane3', 'POINT': '_point44'} self._attributes = ['PLANE_list', 'POINT_list']
def __init__(self): InputSection.__init__(self) self.Max_iter_lumo = None self.Eps_lumo = None self.Max_scf = None self.Max_scf_history = None self.Max_diis = None self.Level_shift = None self.Eps_scf = None self.Eps_scf_history = None self.Cholesky = None self.Eps_eigval = None self.Eps_diis = None self.Scf_guess = None self.Nrow_block = None self.Ncol_block = None self.Added_mos = None self.Roks_scheme = None self.Roks_f = None self.Roks_parameters = None self.OT = _ot1() self.DIAGONALIZATION = _diagonalization1() self.OUTER_SCF = _outer_scf1() self.SMEAR = _smear1() self.MIXING = _mixing2() self.PRINT = _print18() self._name = "SCF" self._keywords = {'Roks_scheme': 'ROKS_SCHEME', 'Cholesky': 'CHOLESKY', 'Max_scf_history': 'MAX_SCF_HISTORY', 'Level_shift': 'LEVEL_SHIFT', 'Added_mos': 'ADDED_MOS', 'Max_diis': 'MAX_DIIS', 'Roks_f': 'ROKS_F', 'Ncol_block': 'NCOL_BLOCK', 'Eps_diis': 'EPS_DIIS', 'Max_iter_lumo': 'MAX_ITER_LUMO', 'Eps_scf': 'EPS_SCF', 'Nrow_block': 'NROW_BLOCK', 'Roks_parameters': 'ROKS_PARAMETERS', 'Max_scf': 'MAX_SCF', 'Eps_scf_history': 'EPS_SCF_HISTORY', 'Scf_guess': 'SCF_GUESS', 'Eps_lumo': 'EPS_LUMO', 'Eps_eigval': 'EPS_EIGVAL'} self._subsections = {'SMEAR': 'SMEAR', 'OUTER_SCF': 'OUTER_SCF', 'PRINT': 'PRINT', 'MIXING': 'MIXING', 'DIAGONALIZATION': 'DIAGONALIZATION', 'OT': 'OT'} self._aliases = {'Max_iter_lumos': 'Max_iter_lumo', 'F_roks': 'Roks_f', 'Max_scf_hist': 'Max_scf_history', 'Eps_lumos': 'Eps_lumo', 'Roks_parameter': 'Roks_parameters', 'Eps_scf_hist': 'Eps_scf_history', 'Max_diis_buffer_size': 'Max_diis', 'Lshift': 'Level_shift'}
def __init__(self): InputSection.__init__(self) self.Basis_type = None self.Num_gto = None self.Num_slater = None self.Start_index = None self.S_exponents = None self.P_exponents = None self.D_exponents = None self.F_exponents = None self.S_quantum_numbers = None self.P_quantum_numbers = None self.D_quantum_numbers = None self.F_quantum_numbers = None self.Geometrical_factor = None self.Geo_start_value = None self.Basis_set_file_name = None self.Basis_set = None self.Quadrature = None self.Grid_points = None self.Eps_eigenvalue = None self.BASIS = _basis3() self._name = "PP_BASIS" self._keywords = {'Eps_eigenvalue': 'EPS_EIGENVALUE', 'Grid_points': 'GRID_POINTS', 'D_exponents': 'D_EXPONENTS', 'Num_gto': 'NUM_GTO', 'D_quantum_numbers': 'D_QUANTUM_NUMBERS', 'S_quantum_numbers': 'S_QUANTUM_NUMBERS', 'F_exponents': 'F_EXPONENTS', 'Basis_set_file_name': 'BASIS_SET_FILE_NAME', 'Num_slater': 'NUM_SLATER', 'Quadrature': 'QUADRATURE', 'Geometrical_factor': 'GEOMETRICAL_FACTOR', 'F_quantum_numbers': 'F_QUANTUM_NUMBERS', 'P_exponents': 'P_EXPONENTS', 'Geo_start_value': 'GEO_START_VALUE', 'Basis_set': 'BASIS_SET', 'Basis_type': 'BASIS_TYPE', 'P_quantum_numbers': 'P_QUANTUM_NUMBERS', 'S_exponents': 'S_EXPONENTS', 'Start_index': 'START_INDEX'} self._subsections = {'BASIS': 'BASIS'} self._aliases = {'Orbital_basis_set': 'Basis_set', 'Orb_basis': 'Basis_set'}
def __init__(self): InputSection.__init__(self) self.RUN_INFO = _run_info1() self.CG_INFO = _cg_info1() self.RESTART = _restart7() self._name = "PRINT" self._subsections = {'RUN_INFO': 'RUN_INFO', 'RESTART': 'RESTART', 'CG_INFO': 'CG_INFO'}
def __init__(self): InputSection.__init__(self) self.MSD_KIND = _msd_kind1() self.MSD_MOLECULE = _msd_molecule1() self.DISPLACED_ATOM = _displaced_atom1() self._name = "PRINT" self._subsections = {'MSD_KIND': 'MSD_KIND', 'MSD_MOLECULE': 'MSD_MOLECULE', 'DISPLACED_ATOM': 'DISPLACED_ATOM'}
def __init__(self): InputSection.__init__(self) self.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.THERMOSTAT_INFO = _thermostat_info1() self.TEMPERATURE = _temperature1() self.ENERGY = _energy1() self._name = "PRINT" self._subsections = {'ENERGY': 'ENERGY', 'THERMOSTAT_INFO': 'THERMOSTAT_INFO', 'TEMPERATURE': 'TEMPERATURE'}
def __init__(self): InputSection.__init__(self) self.Strength = None self.Target = None self.Functional_form = None self._name = "S2_RESTRAINT" self._keywords = {'Strength': 'STRENGTH', 'Target': 'TARGET', 'Functional_form': 'FUNCTIONAL_FORM'}
def __init__(self): InputSection.__init__(self) self.Unix = None self.Port = None self.Host = None self._name = "DRIVER" self._keywords = {'Unix': 'UNIX', 'Host': 'HOST', 'Port': 'PORT'}
def __init__(self): InputSection.__init__(self) self.Quadrature_points = None self.Size_integ_group = None self._name = "RI_LAPLACE" self._keywords = {'Size_integ_group': 'SIZE_INTEG_GROUP', 'Quadrature_points': 'QUADRATURE_POINTS'} self._aliases = {'Laplace_num_quad_points': 'Quadrature_points', 'Laplace_group_size': 'Size_integ_group'}
def __init__(self): InputSection.__init__(self) self.Max_iter = None self.Eps_conv = None self._name = "CPHF" self._keywords = {'Eps_conv': 'EPS_CONV', 'Max_iter': 'MAX_ITER'} self._aliases = {'Max_num_iter': 'Max_iter'}
def __init__(self): InputSection.__init__(self) self.Section_parameters = None self.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']
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' }
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'}
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']
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']
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' }
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' ]
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' }
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']
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']
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' }
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'}
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'}
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']
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']
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']
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']
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']
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'}
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' }
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'}
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'}
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']
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'}
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']
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'}
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'}
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' }
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' }