def calculate(model, domain_size, buffer_size=0, diis=True):
hf = dchf.DCHF(model)
assign_chain_domains(hf, domain_size, buffer_size)
# Since the convergence criterion is never met an exception will be raised
try:
hf.kernel(tolerance=0, maxiter=maxiter, fock_hook="diis" if diis else None)
except RuntimeError:
pass
return hf.convergence_history
def setup_full(model):
hf = dchf.DCHF(model)
assign_chain_domains(hf, model.natm, 0)
return hf
times = []
titles = []
errors = []
pyplot.figure(figsize=(12, 4.8))
pyplot.subplot(121)
for domain_size in [2, 4, 6, 8, 12, 24]:
print "Size={:d}".format(domain_size)
x = list(sorted(set([0, 2, (domain_size // 4) * 2, domain_size])))
y = []
for buffer_size in x:
print " buff={:d}".format(buffer_size)
t = time.time()
hf = dchf.DCHF(model)
assign_chain_domains(hf, domain_size, buffer_size)
hf.kernel(tolerance=1e-9, maxiter=30)
t = time.time() - t
times.append(t)
error = abs(ref_e - hf.e_tot)
titles.append("{:d}({:d})".format(domain_size, buffer_size))
errors.append(error)
y.append(error)
if buffer_size + domain_size >= N:
break
pyplot.semilogy(x[:len(y)],
def setup(model):
hf = dchf.DCHF(model)
assign_chain_domains(hf, 1, 0)
return hf