def __init__(self, molecule, **kwargs):
GenericQMInput.__init__(self, molecule, **kwargs)
self.setting.update(kwargs)
if self.setting['periodic']:
univ.getCelldm(self)
box = copy.deepcopy(self.setting['celldm'][:3])
self.setting['box'] = box
else:
self.setting['box'] = False
self.setting['celldm'] = False
def __init__(self, molecule, **kwargs):
GenericQMInput.__init__(self, molecule, **kwargs)
self.setting.update(kwargs)
if self.setting['periodic']:
univ.getCelldm(self)
box = copy.deepcopy(self.setting['celldm'][:3])
self.setting['box'] = box
else:
self.setting['box'] = False
self.setting['celldm'] = False
def __init__(self, molecule, **kwargs):
GenericQMInput.__init__(self, molecule, **kwargs)
self.setting.update(kwargs)
if 'cutoff' not in kwargs:
self.setting['cutoff'] = 100
if not self.setting['periodic'] and 'isolation' not in kwargs:
self.setting['isolation'] = 'mt'
self.pp_files = []
if 'periodic' in self.setting and self.setting['periodic']:
self.celldm2lattice()
if 'pp_type' not in kwargs:
self.setting['pp_type'] = 'geodecker'
if 'full_kmesh' not in self.setting:
self.setting['full_kmesh'] = False
if 'theory' in self.setting and self.setting['theory'] == 'hse06':
if 'pp_theory' not in self.setting:
self.setting['pp_theory'] = 'pbe'
if 'fractional_coordinate' not in kwargs:
self.setting['fractional_coordinate'] = False
univ.getCelldm(self)
def __init__(self, molecule, **kwargs):
GenericQMInput.__init__(self, molecule, **kwargs)
self.setting.update(kwargs)
if 'cutoff' not in kwargs:
self.setting['cutoff'] = 100
if not self.setting['periodic'] and 'isolation' not in kwargs:
self.setting['isolation'] = 'mt'
self.pp_files = []
if 'periodic' in self.setting and self.setting['periodic']:
self.celldm2lattice()
if 'pp_type' not in kwargs:
self.setting['pp_type'] = 'geodecker'
if 'full_kmesh' not in self.setting:
self.setting['full_kmesh'] = False
if 'theory' in self.setting and self.setting['theory'] == 'hse06':
if 'pp_theory' not in self.setting:
self.setting['pp_theory'] = 'pbe'
if 'fractional_coordinate' not in kwargs:
self.setting['fractional_coordinate'] = False
univ.getCelldm(self)