def __init__(self,
generator,
name=None,
run=True,
gtxt='-',
non_relativistic_guess=False,
xc='PBE'):
if isinstance(generator, str): # treat 'generator' as symbol
generator = Generator(generator,
scalarrel=True,
xcname=xc,
txt=gtxt,
nofiles=True)
generator.N *= 4
self.generator = generator
self.rgd = AERadialGridDescriptor(generator.beta,
generator.N,
default_spline_points=100)
self.name = name
if run:
if non_relativistic_guess:
ae0 = AllElectron(generator.symbol,
scalarrel=False,
nofiles=False,
txt=gtxt,
xcname=xc)
ae0.N = generator.N
ae0.beta = generator.beta
ae0.run()
# Now files will be stored such that they can
# automagically be used by the next run()
generator.run(write_xml=False,
use_restart_file=False,
**parameters[generator.symbol])
def __init__(self,
generator,
name=None,
run=True,
gtxt='-',
non_relativistic_guess=False,
xc='PBE',
save_setup=False):
if isinstance(generator, str): # treat 'generator' as symbol
generator = Generator(generator,
scalarrel=True,
xcname=xc,
txt=gtxt,
nofiles=True)
generator.N *= 4
self.generator = generator
self.rgd = AERadialGridDescriptor(generator.beta / generator.N,
1.0 / generator.N,
generator.N,
default_spline_points=100)
self.name = name
if run:
if non_relativistic_guess:
ae0 = AllElectron(generator.symbol,
scalarrel=False,
nofiles=False,
txt=gtxt,
xcname=xc)
ae0.N = generator.N
ae0.beta = generator.beta
ae0.run()
# Now files will be stored such that they can
# automagically be used by the next run()
setup = generator.run(write_xml=False,
use_restart_file=False,
name=name,
**parameters[generator.symbol])
if save_setup:
setup.write_xml()
else:
if save_setup:
raise ValueError('cannot save setup here because setup '
'was already generated before basis '
'generation.')
def __init__(self, generator, name=None, run=True, gtxt='-',
non_relativistic_guess=False, xc='PBE'):
if isinstance(generator, str): # treat 'generator' as symbol
generator = Generator(generator, scalarrel=True,
xcname=xc, txt=gtxt,
nofiles=True)
generator.N *= 4
self.generator = generator
self.rgd = AERadialGridDescriptor(generator.beta, generator.N,
default_spline_points=100)
self.name = name
if run:
if non_relativistic_guess:
ae0 = AllElectron(generator.symbol, scalarrel=False,
nofiles=False, txt=gtxt, xcname=xc)
ae0.N = generator.N
ae0.beta = generator.beta
ae0.run()
# Now files will be stored such that they can
# automagically be used by the next run()
generator.run(write_xml=False, use_restart_file=False,
**parameters[generator.symbol])
