def __init__(self, mol, settings=None):
"""
Constructor
"""
self.settings = None
self.mol = mol
if settings is None:
self.settings = OrcaSettings()
else:
self.settings = settings
job.__init__(self)
def __init__(self, mol, method='HF', settings=None, fdein=None):
"""
@param method: Currently supported: HF, DFT, CASSCF, DMRG
@type method: str
@type settings: MolcasSettings or MolcasRasSettings
@param fdein: If an embedding potential from an ADF fragment
calculation shall be used it is taken from this job.
@type fdein: L{adffragmentsresults}
"""
job.__init__(self)
self.mol = mol
if method.upper() not in ("HF", "DFT", "CASSCF", "DMRG"):
raise PyAdfError(
"The theory " + method +
" is not known for a molcas calculation in PyADF.")
else:
self.method = method.upper()
if method in ("CASSCF", "DMRG"):
print "WARNING: CASSCF and DMRG support for Molcas is not tested and probably not working"
if settings is None:
if self.method in ("CASSCF", "DMRG"):
self.settings = MolcasRasSettings()
else:
self.settings = MolcasSettings()
else:
if self.method in ("CASSCF", "DMRG") and not isinstance(
settings, MolcasRasSettings):
raise PyAdfError(
"Molcas CAS/RAS or DMRG calculation requires MolcasRasSettings"
)
self.settings = settings
self.settings.set_method(self.method)
self.restart = None
self.fdein = fdein
def __init__(self):
"""
Constructor for Dirac jobs.
"""
job.__init__(self)
self._checksum_only = False
def __init__(self, runtype='pw'):
"""
Constructor for Quantum Espresso jobs.
"""
job.__init__(self)
self.runtype = runtype
def __init__(self):
"""
Constructor for adfjob.
"""
job.__init__(self)
self._checksum_only = False
