def __init__( self, label='rundir', atoms=None, command=None, restart=None, basis_path=None, ignore_bad_restart_file=False, deMon_restart_path='.', title='deMon input file', scftype='RKS', forces=False, dipole=False, xc='VWN', guess='TB', print_out='MOE', basis={}, ecps={}, mcps={}, auxis={}, augment={}, input_arguments=None): kwargs = locals() kwargs.pop('self') Parameters.__init__(self, **kwargs)
def __init__( self, label='rundir', atoms=None, command=None, restart=None, basis_path=None, ignore_bad_restart_file=False, deMon_restart_path='.', title='deMon input file', scftype='RKS', forces=False, dipole=False, xc='VWN', guess='TB', print_out='MOE', basis={}, ecps={}, mcps={}, auxis={}, augment={}, input_arguments=None): kwargs = locals() kwargs.pop('self') Parameters.__init__(self, **kwargs)
def __init__(self, symbol, basis_set='DZP', pseudopotential=None, tag=None, ghost=False): kwargs = locals() kwargs.pop('self') Parameters.__init__(self, **kwargs)
def __init__(self, symbol, basis_set='DZP', pseudopotential=None, tag=None, ghost=False, excess_charge=None): kwargs = locals() kwargs.pop('self') Parameters.__init__(self, **kwargs)
def __init__(self, label='.', atoms=None, command=None, basis_path=None, restart_path='.', print_out='ASE', title='deMonNano input file', forces=False, input_arguments=None): kwargs = locals() kwargs.pop('self') Parameters.__init__(self, **kwargs)
def __init__(self, **kwargs): kw = omx_parameter_defaults.copy() kw.update(kwargs) Parameters.__init__(self, **kw) if self.kpts == (1, 1, 1): print("When only the gamma point is considered, the eigenvalue \ solver is changed to 'Cluster' with the periodic boundary \ condition.") self.eigensolver = 'Cluster' self.mpi = None self.pbs = None from copy import deepcopy dft_data_dict = deepcopy(default_dictionary) if self.dft_data_dict is not None: dft_data_dict.update(self.dft_data_dict) self.dft_data_dict = dft_data_dict
def __init__(self, label='siesta', mesh_cutoff=200 * Ry, energy_shift=100 * meV, kpts=(1, 1, 1), xc='LDA', basis_set='DZP', spin='COLLINEAR', species=tuple(), pseudo_qualifier=None, pseudo_path=None, atoms=None, restart=None, ignore_bad_restart_file=False, fdf_arguments=None): kwargs = locals() kwargs.pop('self') Parameters.__init__(self, **kwargs)
def __init__( self, label='siesta', mesh_cutoff=200 * Ry, energy_shift=100 * meV, kpts=(1, 1, 1), xc='LDA', basis_set='DZP', spin='COLLINEAR', species=tuple(), pseudo_qualifier=None, pseudo_path=None, atoms=None, restart=None, ignore_bad_restart_file=False, fdf_arguments=None): kwargs = locals() kwargs.pop('self') Parameters.__init__(self, **kwargs)
def __init__(self, block): """ Parameters: -block : String. A block defining the basis set of a single species using the format of a PAO.Basis block. The initial label should be left out since it is determined programatically. Example1: 2 nodes 1.0 n=2 0 2 E 50.0 2.5 3.50 3.50 0.95 1.00 1 1 P 2 3.50 Example2: 1 0 2 S 0.2 5.00 0.00 See siesta manual for details. """ assert isinstance(block, str) Parameters.__init__(self, block=block)
def __init__(self, block): """ Parameters: -block : String. A block defining the basis set of a single specie using the format of a PAO.Basis block. The initial label should be left out since it is determined programatically. Example1: 2 nodes 1.0 n=2 0 2 E 50.0 2.5 3.50 3.50 0.95 1.00 1 1 P 2 3.50 Example2: 1 0 2 S 0.2 5.00 0.00 See siesta manual for details. """ assert isinstance(block, str) Parameters.__init__(self, block=block)
def __init__(self, label='siesta', mesh_cutoff=200 * Ry, energy_shift=100 * meV, kpts=None, xc='LDA', basis_set='DZP', spin='non-polarized', species=tuple(), pseudo_qualifier=None, pseudo_path=None, symlink_pseudos=None, atoms=None, restart=None, fdf_arguments=None, atomic_coord_format='xyz', bandpath=None): kwargs = locals() kwargs.pop('self') Parameters.__init__(self, **kwargs)