Python inputsection.InputSection类代码示例

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本文整理汇总了Python中xcp2k.inputsection.InputSection类的典型用法代码示例。如果您正苦于以下问题：Python InputSection类的具体用法？Python InputSection怎么用？Python InputSection使用的例子？那么恭喜您, 这里精选的类代码示例或许可以为您提供帮助。

在下文中一共展示了InputSection类的20个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于我们的系统推荐出更棒的Python代码示例。

示例1: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:31，代码来源:_restart_averages1.py

示例2: init

 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']

开发者ID:superstar54，项目名称:xcp2k，代码行数:30，代码来源:_ao_matrices1.py

示例3: init

 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']

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_angle_plane_plane3.py

示例4: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_print10.py

示例5: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_cphf4.py

示例6: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_saop2.py

示例7: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_fattebert_gygi1.py

示例8: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_driver1.py

示例9: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_print6.py

示例10: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_interaction_potential9.py

示例11: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_ri_laplace1.py

示例12: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_beta1.py

示例13: init

 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']

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_qm_kind3.py

示例14: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:35，代码来源:_md1.py

示例15: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:29，代码来源:_pint1.py

示例16: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_frame3.py

示例17: init

 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']

开发者ID:superstar54，项目名称:xcp2k，代码行数:29，代码来源:_forcefield1.py

示例18: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:7，代码来源:_print19.py

示例19: init

 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']

开发者ID:superstar54，项目名称:xcp2k，代码行数:29，代码来源:_neighbor_lists4.py

示例20: init

 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'}

开发者ID:superstar54，项目名称:xcp2k，代码行数:30，代码来源:_scf1.py

注：本文中的xcp2k.inputsection.InputSection类示例由纯净天空整理自Github/MSDocs等源码及文档管理平台，相关代码片段筛选自各路编程大神贡献的开源项目，源码版权归原作者所有，传播和使用请参考对应项目的License；未经允许，请勿转载。

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Python inputsection.InputSection类代码示例

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