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from gpaw.atom.generator import Generator
# List of elements for which setups will be generated
elements = ['N']
# Fraction of Weizsacker
lambda_coeff = 1.0
# Fraction of Thomas-Fermi
gamma_coeff = 1.0
# Select optimum cutoff and grid
for symbol in elements:
gpernode = 800
if symbol == 'H':
rcut = 0.9
elif symbol in ['He' or 'Li']:
rcut = 1.0
elif symbol in ['Be', 'B', 'C', 'N', 'O', 'F', 'Ne']:
rcut = 1.2
elif symbol in ['Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar']:
rcut = 1.4
else:
rcut = 1.0
# If the lambda scaling is used change name to differentiate the setup
name = f'lambda_{lambda_coeff}'
# Use of Kinetic functional (minus the Tw contribution) inside the
# xc definition
pauliname = f'{gamma_coeff}_LDA_K_TF+1.0_LDA_X+1.0_LDA_C_PW'
# Calculate OFDFT density
g = Generator(symbol, xcname=pauliname, scalarrel=True,
orbital_free=True, tw_coeff=lambda_coeff,
gpernode=gpernode)
g.run(exx=False,
name=name,
rcut=rcut,
write_xml=True)
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