def extract_basis_functions(self, basis_name='atompaw.sz'):
"""Create BasisFunctions object with pseudo wave functions."""
from gpaw.basis_data import Basis, BasisFunction
assert self.wfs.nspins == 1
d = self.wfs.gd.r_g[0]
ng = self.wfs.gd.N + 1
rgd = EquidistantRadialGridDescriptor(d, ng)
basis = Basis(self.symbol, basis_name, readxml=False, rgd=rgd)
basis.generatorattrs = {} # attrs of the setup maybe
basis.generatordata = 'AtomPAW' # version info too?
bf_j = basis.bf_j
for l, n, f, eps, psit_G in self.state_iter():
phit_g = rgd.empty()
phit_g[0] = 0.0
phit_g[1:] = psit_G
phit_g *= np.sign(psit_G[-1])
# If there's no node at zero, we shouldn't set phit_g to zero
# We'll make an ugly hack
if abs(phit_g[1]) > 3.0 * abs(phit_g[2] - phit_g[1]):
phit_g[0] = phit_g[1]
bf = BasisFunction(n, l, self.wfs.gd.r_g[-1], phit_g,
'%s%d e=%.3f f=%.3f' % ('spdfgh'[l], n, eps, f))
bf_j.append(bf)
return basis
v = rgd.zeros(nspins)
n[:] = np.exp(-rgd.r_g**2)
n[-1] *= 2
E = xc.calculate_spherical(rgd, n, v)
i = 23
x = v[-1, i] * rgd.dv_g[i]
n[-1, i] += 0.000001
Ep = xc.calculate_spherical(rgd, n, v)
n[-1, i] -= 0.000002
Em = xc.calculate_spherical(rgd, n, v)
x2 = (Ep - Em) / 0.000002
print(name, nspins, E, x, x2, x - x2)
equal(x, x2, 1e-9)
n[-1, i] += 0.000001
if nspins == 1:
ns = rgd.empty(2)
ns[:] = n / 2
Es = xc.calculate_spherical(rgd, ns, 0 * ns)
equal(E, Es, 1e-13)
N = 20
a = 1.0
gd = GridDescriptor((N, N, N), (a, a, a))
for name in ['LDA', 'PBE']:
xc = XC(name)
for nspins in [1, 2]:
n = gd.empty(nspins)
n.fill(0.03)
z = np.arange(gd.beg_c[2], gd.end_c[2]) * a / N
v = rgd.zeros(nspins)
n[:] = np.exp(-rgd.r_g**2)
n[-1] *= 2
E = xc.calculate_spherical(rgd, n, v)
i = 23
x = v[-1, i] * rgd.dv_g[i]
n[-1, i] += 0.000001
Ep = xc.calculate_spherical(rgd, n, v)
n[-1, i] -= 0.000002
Em = xc.calculate_spherical(rgd, n, v)
x2 = (Ep - Em) / 0.000002
print(name, nspins, E, x, x2, x - x2)
equal(x, x2, 1e-9)
n[-1, i] += 0.000001
if nspins == 1:
ns = rgd.empty(2)
ns[:] = n / 2
Es = xc.calculate_spherical(rgd, ns, 0 * ns)
equal(E, Es, 1e-13)
N = 20
a = 1.0
gd = GridDescriptor((N, N, N), (a, a, a))
for name in ['LDA', 'PBE']:
xc = XC(name)
for nspins in [1, 2]:
n = gd.empty(nspins)
n.fill(0.03)
z = np.arange(gd.beg_c[2], gd.end_c[2]) * a / N
n[:] += 0.01 * np.sin(2 * pi * z / a)