def __init__(self,
structure,
spec,
functional='PBE',
sym_prec=0.01,
**kwargs):
"""
Supports the same kwargs as :class:`JSONVaspInputSet`.
"""
with open(os.path.join(MODULE_DIR, "GWVaspInputSet.json")) as f:
DictSet.__init__(self,
"MP Static exact diagonalization",
json.load(f),
sort_structure=False,
**kwargs)
self.structure = structure
self.tests = self.__class__.get_defaults_tests()
self.convs = self.__class__.get_defaults_convs()
self.functional = functional
self.sym_prec = sym_prec
self.user_kpoints_settings = {}
self.set_dens(spec)
npar = self.get_npar(self.structure)
#single step exact diagonalization, output WAVEDER
self.user_incar_settings.update({
"ALGO": "Exact",
"NELM": 1,
"LOPTICS": "TRUE"
})
# for large systems exact diagonalization consumes too much memory
self.set_gw_bands(15)
self.user_incar_settings.update({"NPAR": npar})
def __init__(self,
name,
incar,
poscar,
kpoints,
potcar=None,
qadapter=None,
script_name='submit_script',
vis_logger=None,
reuse_path=None,
test=False,
**kwargs):
"""
default INCAR from config_dict
"""
self.name = name
self.test = test
#print (test)
self.incar_init = Incar.from_dict(incar.as_dict())
self.poscar_init = Poscar.from_dict(poscar.as_dict())
if not self.test:
self.potcar_init = Potcar.from_dict(potcar.as_dict())
if not isinstance(kpoints, str):
self.kpoints_init = Kpoints.from_dict(kpoints.as_dict())
#print (kpoints)
else:
self.kpoints_init = kpoints
self.reuse_path = reuse_path # complete reuse paths
self.extra = kwargs
if qadapter is not None:
self.qadapter = qadapter.from_dict(qadapter.to_dict())
else:
self.qadapter = None
self.script_name = script_name
config_dict = {}
config_dict['INCAR'] = self.incar_init.as_dict()
config_dict['POSCAR'] = self.poscar_init.as_dict()
# caution the key and the value are not always the same
if not self.test:
config_dict['POTCAR'] = self.potcar_init.as_dict()
# dict(zip(self.potcar.as_dict()['symbols'],
# self.potcar.as_dict()['symbols']))
if not isinstance(kpoints, str):
#print (self.kpoints_init)
config_dict['KPOINTS'] = self.kpoints_init.as_dict()
else:
# need to find a way to dictify this kpoints string more
# appropriately
config_dict['KPOINTS'] = {'kpts_hse': self.kpoints_init}
# self.user_incar_settings = self.incar.as_dict()
DictSet.__init__(self, poscar.structure, config_dict)
#**kwargs)
if vis_logger:
self.logger = vis_logger
else:
self.logger = logger
def __init__(self, name, incar, poscar, kpoints, potcar=None,
qadapter=None, script_name='submit_script',
vis_logger=None, reuse_path=None, test=False,
**kwargs):
"""
default INCAR from config_dict
"""
self.name = name
self.test = test
self.incar_init = Incar.from_dict(incar.as_dict())
self.poscar_init = Poscar.from_dict(poscar.as_dict())
if not self.test:
self.potcar_init = Potcar.from_dict(potcar.as_dict())
if not isinstance(kpoints, str):
self.kpoints_init = Kpoints.from_dict(kpoints.as_dict())
else:
self.kpoints_init = kpoints
self.reuse_path = reuse_path # complete reuse paths
self.extra = kwargs
if qadapter is not None:
self.qadapter = qadapter.from_dict(qadapter.to_dict())
else:
self.qadapter = None
self.script_name = script_name
config_dict = {}
config_dict['INCAR'] = self.incar_init.as_dict()
config_dict['POSCAR'] = self.poscar_init.as_dict()
# caution the key and the value are not always the same
if not self.test:
config_dict['POTCAR'] = self.potcar_init.as_dict()
# dict(zip(self.potcar.as_dict()['symbols'],
# self.potcar.as_dict()['symbols']))
if not isinstance(kpoints, str):
config_dict['KPOINTS'] = self.kpoints_init.as_dict()
else:
# need to find a way to dictify this kpoints string more
# appropriately
config_dict['KPOINTS'] = {'kpts_hse':self.kpoints_init}
# self.user_incar_settings = self.incar.as_dict()
DictSet.__init__(self, poscar.structure, config_dict)
#**kwargs)
if vis_logger:
self.logger = vis_logger
else:
self.logger = logger
def __init__(self,
structure,
spec,
functional='PBE',
sym_prec=0.01,
**kwargs):
"""
Supports the same kwargs as :class:`JSONVaspInputSet`.
"""
with open(os.path.join(MODULE_DIR, "GWVaspInputSet.json")) as f:
DictSet.__init__(self,
"MP Static Self consistent run for GW",
json.load(f),
sort_structure=False,
**kwargs)
self.structure = structure
self.tests = self.__class__.get_defaults_tests()
self.convs = self.__class__.get_defaults_convs()
self.user_kpoints_settings = {}
self.functional = functional
self.set_dens(spec)
self.sym_prec = sym_prec
def __init__(self,
structure,
spec,
functional='PBE',
sym_prec=0.01,
**kwargs):
"""
Supports the same kwargs as :class:`JSONVaspInputSet`.
"""
with open(os.path.join(MODULE_DIR, "GWVaspInputSet.json")) as f:
DictSet.__init__(self,
"MP Static G0W0",
json.load(f),
sort_structure=False,
**kwargs)
self.structure = structure
self.tests = self.__class__.get_defaults_tests()
self.convs = self.__class__.get_defaults_convs()
self.functional = functional
self.user_kpoints_settings = {}
self.sym_prec = sym_prec
npar = self.get_npar(structure)
# G0W0 calculation with reduced cutoff for the response function
self.user_incar_settings.update({
"ALGO": "GW0",
"ENCUTGW": 250,
"LWAVE": "FALSE",
"NELM": 1
})
self.set_dens(spec)
self.nomega_max = 2 * self.get_kpoints(structure).kpts[0][0]**3
nomega = npar * int(self.nomega_max / npar)
self.set_gw_bands(15)
self.user_incar_settings.update({"NPAR": npar})
self.user_incar_settings.update({"NOMEGA": nomega})
self.tests = self.__class__.get_defaults_tests()