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)
