def create_setup(symbol, xc, lmax=0,
type='paw', basis=None, setupdata=None, world=None):
if setupdata is None:
if type == 'hgh' or type == 'hgh.sc':
lmax = 0
from gpaw.hgh import HGHSetupData, setups, sc_setups
if type == 'hgh.sc':
table = sc_setups
else:
table = setups
parameters = table[symbol]
setupdata = HGHSetupData(parameters)
elif type == 'ah':
from gpaw.ah import AppelbaumHamann
ah = AppelbaumHamann()
ah.build(basis)
return ah
elif type == 'ghost':
from gpaw.lcao.bsse import GhostSetupData
setupdata = GhostSetupData(symbol)
else:
setupdata = SetupData(symbol, xc.get_setup_name(),
type, True,
world=world)
if hasattr(setupdata, 'build'):
return LeanSetup(setupdata.build(xc, lmax, basis))
else:
return setupdata
def create_setup(symbol, xc='LDA', lmax=0,
type='paw', basis=None, setupdata=None,
filter=None, world=None):
if isinstance(xc, str):
xc = XC(xc)
if isinstance(type, str) and ':' in type:
# Parse DFT+U parameters from type-string:
# Examples: "type:l,U" or "type:l,U,scale"
type, lu = type.split(':')
if type == '':
type = 'paw'
l = 'spdf'.find(lu[0])
assert lu[1] == ','
U = lu[2:]
if ',' in U:
U, scale = U.split(',')
else:
scale = True
U = float(U) / units.Hartree
scale = int(scale)
else:
U = None
if setupdata is None:
if type == 'hgh' or type == 'hgh.sc':
lmax = 0
from gpaw.hgh import HGHSetupData, setups, sc_setups
if type == 'hgh.sc':
table = sc_setups
else:
table = setups
parameters = table[symbol]
setupdata = HGHSetupData(parameters)
elif type == 'ah':
from gpaw.ah import AppelbaumHamann
ah = AppelbaumHamann()
ah.build(basis)
return ah
elif type == 'ae':
from gpaw.ae import HydrogenAllElectronSetup
assert symbol == 'H'
ae = HydrogenAllElectronSetup()
ae.build(basis)
return ae
elif type == 'ghost':
from gpaw.lcao.bsse import GhostSetupData
setupdata = GhostSetupData(symbol)
else:
setupdata = SetupData(symbol, xc.get_setup_name(),
type, True,
world=world)
if hasattr(setupdata, 'build'):
setup = LeanSetup(setupdata.build(xc, lmax, basis, filter))
if U is not None:
setup.set_hubbard_u(U, l, scale)
return setup
else:
return setupdata
def main():
p = build_parser()
opts, args = p.parse_args()
if opts.file:
for fname in args:
tokens = fname.split('.')
symbol = tokens[0]
xc = tokens[1]
name = tokens[2]
if tokens[-1] == 'gz':
import gzip
fopen = gzip.open
else:
fopen = open
source = fopen(fname).read()
from gpaw.setup_data import SetupData
s = SetupData(symbol, xc, name, readxml=False)
s.read_xml(source=source)
basis = get_orbitals_by_energy_shift(opts, s, xc=xc)
basis.write_xml()
else:
for arg in args:
setup = hgh_setups.get(arg)
if setup is None:
setup = hgh_sc_setups.get(arg.split('.')[0])
if setup is None:
raise ValueError('Unknown setup %s' % arg)
print(setup)
basis = get_orbitals_by_energy_shift(opts, HGHSetupData(setup))
basis.write_xml()
def create_setup(symbol,
xc='LDA',
lmax=0,
type='paw',
basis=None,
setupdata=None,
filter=None,
world=None):
if isinstance(xc, basestring):
xc = XC(xc)
if isinstance(type, basestring) and ':' in type:
# Parse DFT+U parameters from type-string:
# Examples: "type:l,U" or "type:l,U,scale"
type, lu = type.split(':')
if type == '':
type = 'paw'
l = 'spdf'.find(lu[0])
assert lu[1] == ','
U = lu[2:]
if ',' in U:
U, scale = U.split(',')
else:
scale = True
U = float(U) / units.Hartree
scale = int(scale)
else:
U = None
if setupdata is None:
if type == 'hgh' or type == 'hgh.sc':
lmax = 0
from gpaw.hgh import HGHSetupData, setups, sc_setups
if type == 'hgh.sc':
table = sc_setups
else:
table = setups
parameters = table[symbol]
setupdata = HGHSetupData(parameters)
elif type == 'ah':
from gpaw.ah import AppelbaumHamann
ah = AppelbaumHamann()
ah.build(basis)
return ah
elif type == 'ae':
from gpaw.ae import HydrogenAllElectronSetup
assert symbol == 'H'
ae = HydrogenAllElectronSetup()
ae.build(basis)
return ae
elif type == 'ghost':
from gpaw.lcao.bsse import GhostSetupData
setupdata = GhostSetupData(symbol)
elif type == 'sg15':
from gpaw.upf import UPFSetupData
upfname = '%s_ONCV_PBE-*.upf' % symbol
upfpath, source = search_for_file(upfname, world=world)
if source is None:
raise IOError('Could not find pseudopotential file %s '
'in any GPAW search path. '
'Please install the SG15 setups using, '
'e.g., "gpaw install-data".' % upfname)
setupdata = UPFSetupData(upfpath)
if xc.name != 'PBE':
raise ValueError('SG15 pseudopotentials support only the PBE '
'functional. This calculation would use '
'the %s functional.' % xc.name)
else:
setupdata = SetupData(symbol,
xc.get_setup_name(),
type,
True,
world=world)
if hasattr(setupdata, 'build'):
setup = LeanSetup(setupdata.build(xc, lmax, basis, filter))
if U is not None:
setup.set_hubbard_u(U, l, scale)
return setup
else:
return setupdata