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
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)],
y,
ref_hf_energy = []
errors_dm = []
errors_dm_intrinsic = []
for alt in spacing:
print "Alt =", alt
model = atomic_chain(N, alt_spacing=alt)
ref_hf = scf.RHF(model)
ref_hf.conv_tol = tolerance
ref_hf.kernel()
dm_ref = ref_hf.make_rdm1()
hf = dchf.DCHF(model)
assign_chain_domains(hf, 4, 2)
hf.kernel(tolerance=tolerance)
mask = numpy.logical_not(hf.domains_pattern(2))
hf_energy.append(hf.e_tot)
ref_hf_energy.append(ref_hf.e_tot)
errors_dm.append(abs(dm_ref - hf.dm).max())
errors_dm_intrinsic.append(abs(dm_ref * mask).max())
pyplot.figure(figsize=(12, 4.8))
pyplot.subplot(121)
pyplot.scatter(spacing - 1.4, hf_energy, label="DCHF")
pyplot.scatter(spacing - 1.4, ref_hf_energy, label="HF")
pyplot.xlabel("Dimerization parameter (A)")
from test_common import atomic_chain
from test_dchf import assign_chain_domains
import fake
pyplot = fake.pyplot()
N = 24
tolerance = 1e-5
model = atomic_chain(N, alt_spacing=2.3)
hf_dimer = scf.RHF(model)
hf_dimer.conv_tol = tolerance
hf_dimer.kernel()
dchf_dimer = DCHF(model)
assign_chain_domains(dchf_dimer, 2, 2)
dchf_dimer.kernel(tolerance=tolerance)
model = atomic_chain(N, alt_spacing=1.53)
hf_uniform = scf.RHF(model)
hf_uniform.conv_tol = tolerance
hf_uniform.kernel()
dchf_uniform = DCHF(model)
assign_chain_domains(dchf_uniform, 2, 2)
dchf_uniform.kernel(tolerance=tolerance)
pyplot.figure(figsize=(12, 10))
for hf, subplot, title in (
(hf_dimer, 221, "HF dimerized chain"),
(hf_uniform, 222, "HF uniform chain"),
def setup_full(model):
hf = dchf.DCHF(model)
assign_chain_domains(hf, model.natm, 0)
return hf
def setup(model):
hf = dchf.DCHF(model)
assign_chain_domains(hf, 1, 0)
return hf
(dchf.DCCCSD, 122, "DC-CCSD", ref_ccsd_e2),
):
print "==", title, "=="
pyplot.subplot(subplot)
for wocc in (1, 0.5, 0):
print "wocc={:.1f}".format(wocc)
y = []
for c in configurations:
print " config={}".format(repr(c))
if c in mf_cache:
hf = mf_cache[c]
else:
hf = dchf.DCHF(model)
assign_chain_domains(hf, *c)
hf.kernel(tolerance=tolerance)
mf_cache[c] = hf
mp = driver(hf, w_occ=wocc)
mp.kernel()
y.append(abs(reference - mp.e2))
print " {:.3e}".format(y[-1])
pyplot.semilogy(x, y, marker="x", label="w_occ={:.1f}".format(wocc))
pyplot.xticks(x, list("{:d}({:d})".format(*i) for i in configurations))
pyplot.ylabel("Absolute error (Ry)")
pyplot.xlabel("Domain size (buffer size)")
pyplot.legend()