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