def __init__(self, label="scf_energies", condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"total scf energy\s+=\s+(?P<energy>\S+)")
def __init__(self, label="grid", trigger=None, condition=None):
self.trigger = trigger
FileParser.__init__(self, label, condition)
def __init__(self, label="total_charge", condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"total charge =\s+(?P<total_charge>\S+)")
def __init__(self, label="gradient_accuracy", condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"gradient_accuracy\s+=\s+(?P<gradient_accuracy>\S+)")
def __init__(self, label="hessian", condition=None):
FileParser.__init__(self, label, condition)
self.re_num_atoms = re.compile(r"(?P<num_atoms>\d+)\s+atoms")
def __init__(self, label="energy_accuracy", condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"value_accuracy\s+=\s+(?P<energy_accuracy>\S+)")
def __init__(self, label='gradient_accuracy', condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"gradient_accuracy\s+=\s+(?P<gradient_accuracy>\S+)")
def __init__(self, label='molecular_energies', condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"Value of the MolecularEnergy:\s+(?P<energy>\S+)")
def __init__(self, label='energy_accuracy', condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"value_accuracy\s+=\s+(?P<energy_accuracy>\S+)")
def __init__(self, label='scf_energies', condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"total scf energy\s+=\s+(?P<energy>\S+)")
def __init__(self, label, mo_type, condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"%s is\s+(?P<level>\d+)\s+(?P<spin>\S)\s+=\s+(?P<energy>\S+)" % mo_type)
def __init__(self, label='total_charge', condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"total charge =\s+(?P<total_charge>\S+)")
def __init__(self, label='grid', trigger=None, condition=None):
self.trigger = trigger
FileParser.__init__(self, label, condition)
def __init__(self, label='hessian', condition=None):
FileParser.__init__(self, label, condition)
self.re_num_atoms = re.compile(r"(?P<num_atoms>\d+)\s+atoms")
def __init__(self, label, mo_type, condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"%s is\s+(?P<level>\d+)\s+(?P<spin>\S)\s+=\s+(?P<energy>\S+)" % mo_type)
def __init__(self, label='warnings', condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"WARNING:")
def __init__(self, label="molecular_energies", condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"Value of the MolecularEnergy:\s+(?P<energy>\S+)")
def __init__(self, label="optimization_converged", condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"The optimization has converged.")
def __init__(self, label="warnings", condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"WARNING:")
def __init__(self, label='optimization_converged', condition=None):
FileParser.__init__(self, label, condition)
self.re = re.compile(r"The optimization has converged.")
