def main():
runner = Runner()
runner.calculator_name = 'gpaw'
runner.parameter_namespace = {
'PW': PW,
'FermiDirac': FermiDirac,
'MethfesselPaxton': MethfesselPaxton,
'Mixer': Mixer,
'MixerSum': MixerSum,
'MixerDif': MixerDif,
'PoissonSolver': PoissonSolver,
'RMM_DIIS': RMM_DIIS}
ase_main(runner)
def calculate(self, atoms, name):
data = Runner.calculate(self, atoms, name)
if self.args.write:
atoms.calc.write(self.args.write)
if self.args.write_all:
atoms.calc.write(self.args.write_all, 'all')
return data
def calculate(self, atoms, name):
data = Runner.calculate(self, atoms, name)
if self.opts.write:
atoms.calc.write(self.opts.write)
if self.opts.write_all:
atoms.calc.write(self.opts.write_all, 'all')
return data
def parse(self, args):
args.calculator = 'gpaw'
return Runner.parse(self, args)
def __init__(self):
Runner.__init__(self)
self.calculator_name = 'gpaw'
def add_options(self, parser):
Runner.add_options(self, parser)
parser.add_option('-w', '--write', help='Write gpw-file.')
parser.add_option('-W', '--write-all',
help='Write gpw-file with wave functions.')
def __init__(self):
Runner.__init__(self)
self.calculator_name = 'gpaw'
def add_options(self, parser):
Runner.add_options(self, parser)
parser.add_option('-w', '--write', help='Write gpw-file.')
parser.add_option('-W',
'--write-all',
help='Write gpw-file with wave functions.')