def set_grid_descriptor(self, gd):
if self.is_extended:
self.gd_original = gd
assert np.all(self.gd_original.N_c <= self.extended['finegpts']), \
'extended grid has to be larger than the original one'
gd, _, _ = extended_grid_descriptor(
gd,
N_c=self.extended['finegpts'],
extcomm=self.extended.get('comm'))
FDPoissonSolver.set_grid_descriptor(self, gd)
def test(cellno, cellname, cell_cv, idiv, pbc, nn):
N_c = h2gpts(0.12, cell_cv, idiv=idiv)
if idiv == 1:
N_c += 1 - N_c % 2 # We want especially to test uneven grids
gd = GridDescriptor(N_c, cell_cv, pbc_c=pbc)
rho_g = gd.zeros()
phi_g = gd.zeros()
rho_g[:] = -0.3 + rng.rand(*rho_g.shape)
# Neutralize charge:
charge = gd.integrate(rho_g)
magic = gd.get_size_of_global_array().prod()
rho_g -= charge / gd.dv / magic
charge = gd.integrate(rho_g)
assert abs(charge) < 1e-12
# Check use_cholesky=True/False ?
from gpaw.poisson import FDPoissonSolver
ps = FastPoissonSolver(nn=nn)
#print('setgrid')
# Will raise BadAxesError for some pbc/cell combinations
ps.set_grid_descriptor(gd)
ps.solve(phi_g, rho_g)
laplace = Laplace(gd, scale=-1.0 / (4.0 * np.pi), n=nn)
def get_residual_err(phi_g):
rhotest_g = gd.zeros()
laplace.apply(phi_g, rhotest_g)
residual = np.abs(rhotest_g - rho_g)
# Residual is not accurate at end of non-periodic directions
# except for nn=1 (since effectively we use the right stencil
# only for nn=1 at the boundary).
#
# To do this check correctly, the Laplacian should have lower
# nn at the boundaries. Therefore we do not test the residual
# at these ends, only in between, by zeroing the bad ones:
if nn > 1:
exclude_points = nn - 1
for c in range(3):
if nn > 1 and not pbc[c]:
# get view ehere axis c refers becomes zeroth dimension:
X = residual.transpose(c, (c + 1) % 3, (c + 2) % 3)
if gd.beg_c[c] == 1:
X[:exclude_points] = 0.0
if gd.end_c[c] == gd.N_c[c]:
X[-exclude_points:] = 0.0
return residual.max()
maxerr = get_residual_err(phi_g)
pbcstring = '{}{}{}'.format(*pbc)
if 0:
ps2 = FDPoissonSolver(relax='J', nn=nn, eps=1e-18)
ps2.set_grid_descriptor(gd)
phi2_g = gd.zeros()
ps2.solve(phi2_g, rho_g)
phimaxerr = np.abs(phi2_g - phi_g).max()
maxerr2 = get_residual_err(phi2_g)
msg = ('{:2d} {:8s} pbc={} err={:8.5e} err[J]={:8.5e} '
'err[phi]={:8.5e} nn={:1d}'
.format(cellno, cellname, pbcstring, maxerr, maxerr2,
phimaxerr, nn))
state = 'ok' if maxerr < tolerance else 'FAIL'
msg = ('{:2d} {:8s} grid={} pbc={} err[fast]={:8.5e} nn={:1d} {}'
.format(cellno, cellname, N_c, pbcstring, maxerr, nn, state))
if world.rank == 0:
print(msg)
return maxerr
phi_g = gd.zeros()
npoisson = poisson.solve(phi_g, rho_g)
return phi_g, npoisson
def compare(phi1_g, phi2_g, val):
big_phi1_g = gd.collect(phi1_g)
big_phi2_g = gd.collect(phi2_g)
if gd.comm.rank == 0:
equal(np.max(np.absolute(big_phi1_g - big_phi2_g)), val,
np.sqrt(poissoneps))
# Get reference from default poissonsolver
poisson = PoissonSolver(eps=poissoneps)
poisson.set_grid_descriptor(gd)
phiref_g, npoisson = poisson_solve(gd, rho_g, poisson)
# Test agreement with default
poisson = ExtendedPoissonSolver(eps=poissoneps)
poisson.set_grid_descriptor(gd)
phi_g, npoisson = poisson_solve(gd, rho_g, poisson)
plot_phi(phi_g)
compare(phi_g, phiref_g, 0.0)
# Test moment_corrections=int
poisson = ExtendedPoissonSolver(eps=poissoneps, moment_corrections=4)
poisson.set_grid_descriptor(gd)
phi_g, npoisson = poisson_solve(gd, rho_g, poisson)
plot_phi(phi_g)
compare(phi_g, phiref_g, 4.1182101206e-02)
