def ip(symbol, fd, setup):
xc = 'LDA'
aea = AllElectronAtom(symbol, log=fd)
aea.initialize()
aea.run()
aea.refine()
aea.scalar_relativistic = True
aea.refine()
energy = aea.ekin + aea.eH + aea.eZ + aea.exc
eigs = []
for l, channel in enumerate(aea.channels):
n = l + 1
for e, f in zip(channel.e_n, channel.f_n):
if f == 0:
break
eigs.append((e, n, l))
n += 1
e0, n0, l0 = max(eigs)
aea = AllElectronAtom(symbol, log=fd)
aea.add(n0, l0, -1)
aea.initialize()
aea.run()
aea.refine()
aea.scalar_relativistic = True
aea.refine()
IP = aea.ekin + aea.eH + aea.eZ + aea.exc - energy
IP *= Ha
s = create_setup(symbol, type=setup, xc=xc)
f_ln = defaultdict(list)
for l, f in zip(s.l_j, s.f_j):
if f:
f_ln[l].append(f)
f_sln = [[f_ln[l] for l in range(1 + max(f_ln))]]
calc = AtomPAW(symbol, f_sln, xc=xc, txt=fd, setups=setup)
energy = calc.results['energy']
# eps_n = calc.wfs.kpt_u[0].eps_n
f_sln[0][l0][-1] -= 1
calc = AtomPAW(symbol, f_sln, xc=xc, charge=1, txt=fd, setups=setup)
IP2 = calc.results['energy'] - energy
return IP, IP2
from gpaw.atom.aeatom import AllElectronAtom, c
from gpaw.test import equal
Z = 79 # gold atom
kwargs = dict(alpha2=150 * Z**2, ngauss=100)
# Test Schroedinger equation:
aea = AllElectronAtom(Z, log=None)
aea.initialize(**kwargs)
errors = []
for channel in aea.channels:
channel.solve(-Z)
for n in range(7):
e = channel.e_n[n]
e0 = -0.5 * Z**2 / (n + channel.l + 1)**2
errors.append(abs(e / e0 - 1))
equal(max(errors), 0, 2.0e-5)
# Test Dirac equation:
aea = AllElectronAtom(Z, dirac=True, log=None)
aea.initialize(**kwargs)
errors = []
for channel in aea.channels:
channel.solve(-Z)
for n in range(7):
e = channel.e_n[n]
if channel.k > 0:
n += 1
e0 = (1 +
from __future__ import print_function
from gpaw.atom.aeatom import AllElectronAtom, c
from gpaw.test import equal
Z = 79 # gold atom
kwargs = dict(ngpts=5000, alpha2=1000 * Z**2, ngauss=200)
# Test Schroedinger equation:
aea = AllElectronAtom(Z, log=None)
aea.initialize(**kwargs)
errors = []
for channel in aea.channels:
channel.solve(-Z)
for n in range(7):
e = channel.e_n[n]
e0 = -0.5 * Z**2 / (n + channel.l + 1)**2
errors.append(abs(e / e0 - 1))
print(max(errors))
equal(max(errors), 0, 2.0e-5)
# Test Dirac equation:
aea = AllElectronAtom(Z, dirac=True, log=None)
aea.initialize(**kwargs)
errors = []
for channel in aea.channels:
channel.solve(-Z)
for n in range(7):
e = channel.e_n[n]
if channel.k > 0: