def analyse_estimates(files, start_time, multi_sim=False):
mds = []
basic = []
for f in files:
md = get_metadata(f)
read_rs = get_from_dict(md, ['psi', 'read_rs'])
step = get_from_dict(md, ['qmc', 'nsteps'])
dt = get_from_dict(md, ['qmc', 'dt'])
start = int(start_time/(step*dt)) + 1
if read_rs:
start = 0
data = extract_mixed_estimates(f, start)
columns = set_info(data, md)
basic.append(data.drop('Iteration', axis=1))
mds.append(md)
basic = pd.concat(basic).groupby(columns)
basic_av = reblock_mixed(basic, columns)
base = files[0].split('/')[-1]
outfile = 'analysed_' + base
fmt = lambda x: "{:13.8f}".format(x)
print(basic_av.to_string(index=False, float_format=fmt))
with h5py.File(outfile, 'w') as fh5:
fh5['metadata'] = numpy.array(mds).astype('S')
try:
fh5['basic/estimates'] = basic_av.drop('integrals',axis=1).values.astype(float)
except KeyError:
print("integrals does not exist under the problem class")
fh5['basic/headers'] = numpy.array(basic_av.columns.values).astype('S')
def test_generic_single_det():
nmo = 11
nelec = (3, 3)
options = {
'verbosity': 0,
'qmc': {
'timestep': 0.005,
'num_steps': 10,
'blocks': 10,
'rng_seed': 8,
},
'trial': {
'name': 'hartree_fock'
},
'estimator': {
'back_propagated': {
'tau_bp': 0.025,
'one_rdm': True
},
'mixed': {
'energy_eval_freq': 1
}
}
}
numpy.random.seed(7)
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=False)
sys_opts = {'sparse': True}
sys = Generic(nelec=nelec, h1e=h1e, chol=chol, ecore=enuc, inputs=sys_opts)
comm = MPI.COMM_WORLD
afqmc = AFQMC(comm=comm, system=sys, options=options)
afqmc.run(comm=comm, verbose=0)
afqmc.finalise(verbose=0)
afqmc.estimators.estimators['mixed'].update(afqmc.system, afqmc.qmc,
afqmc.trial, afqmc.psi, 0)
enum = afqmc.estimators.estimators['mixed'].names
numer = afqmc.estimators.estimators['mixed'].estimates[enum.enumer]
denom = afqmc.estimators.estimators['mixed'].estimates[enum.edenom]
weight = afqmc.estimators.estimators['mixed'].estimates[enum.weight]
assert numer.real == pytest.approx(3.8763193646854273)
data = extract_mixed_estimates('estimates.0.h5')
assert numpy.mean(
data.ETotal.values[:-1].real) == pytest.approx(1.5485077038208)
rdm = extract_rdm('estimates.0.h5')
assert rdm[0, 0].trace() == pytest.approx(nelec[0])
assert rdm[0, 1].trace() == pytest.approx(nelec[1])
assert rdm[11, 0, 1, 3].real == pytest.approx(-0.121883381144845)
def test_hubbard():
options = {
'verbosity': 0,
'get_sha1': False,
'qmc': {
'timestep': 0.01,
'num_steps': 10,
'blocks': 10,
'rng_seed': 8,
},
'model': {
'name': "Hubbard",
'nx': 4,
'ny': 4,
'nup': 7,
"U": 4,
'ndown': 7,
},
'trial': {
'name': 'UHF'
},
'estimates': {
'mixed': {
'energy_eval_freq': 1
}
},
'propagator': {
'hubbard_stratonovich': 'discrete'
}
}
comm = MPI.COMM_WORLD
afqmc = AFQMC(comm=comm, options=options)
afqmc.run(comm=comm, verbose=0)
afqmc.finalise(verbose=0)
afqmc.estimators.estimators['mixed'].update(afqmc.system, afqmc.qmc,
afqmc.trial, afqmc.psi, 0)
enum = afqmc.estimators.estimators['mixed'].names
numer = afqmc.estimators.estimators['mixed'].estimates[enum.enumer]
denom = afqmc.estimators.estimators['mixed'].estimates[enum.edenom]
weight = afqmc.estimators.estimators['mixed'].estimates[enum.weight]
assert numer.real == pytest.approx(-152.68468568462666)
data = extract_mixed_estimates('estimates.0.h5')
# old code seemed to ommit last value. Discard to avoid updating benchmark.
assert numpy.mean(
data.ETotal.values[:-1]) == pytest.approx(-14.974806533852874)
def test_hubbard_complex():
options = {
'verbosity': 0,
'get_sha1': False,
'qmc': {
'timestep': 0.01,
'num_steps': 10,
'blocks': 10,
'rng_seed': 8,
},
'model': {
'name': "Hubbard",
'nx': 4,
'ny': 4,
'nup': 7,
"U": 4,
'ndown': 7,
},
'trial': {
'name': 'UHF'
},
'estimates': {
'mixed': {
'energy_eval_freq': 1
}
},
'propagator': {
'hubbard_stratonovich': 'continuous'
}
}
comm = MPI.COMM_WORLD
afqmc = AFQMC(comm=comm, options=options)
afqmc.run(comm=comm, verbose=0)
afqmc.finalise(verbose=0)
afqmc.estimators.estimators['mixed'].update(afqmc.system, afqmc.qmc,
afqmc.trial, afqmc.psi, 0)
enum = afqmc.estimators.estimators['mixed'].names
numer = afqmc.estimators.estimators['mixed'].estimates[enum.enumer]
denom = afqmc.estimators.estimators['mixed'].estimates[enum.edenom]
weight = afqmc.estimators.estimators['mixed'].estimates[enum.weight]
assert numer == pytest.approx(-152.91937839611)
data = extract_mixed_estimates('estimates.0.h5')
assert numpy.mean(
data.ETotal.values[:-1].real) == pytest.approx(-15.14323385684513)
def test_generic():
nmo = 11
nelec = (3, 3)
options = {
'verbosity': 0,
'get_sha1': False,
'qmc': {
'timestep': 0.005,
'steps': 10,
'blocks': 10,
'rng_seed': 8,
},
'estimates': {
'mixed': {
'energy_eval_freq': 1
}
},
'trial': {
'name': 'MultiSlater'
}
}
numpy.random.seed(7)
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=False)
sys = Generic(nelec=nelec, h1e=h1e, chol=chol, ecore=enuc)
comm = MPI.COMM_WORLD
afqmc = AFQMC(comm=comm, system=sys, options=options)
afqmc.run(comm=comm, verbose=0)
afqmc.finalise(verbose=0)
afqmc.estimators.estimators['mixed'].update(afqmc.system, afqmc.qmc,
afqmc.trial, afqmc.psi, 0)
enum = afqmc.estimators.estimators['mixed'].names
numer = afqmc.estimators.estimators['mixed'].estimates[enum.enumer]
denom = afqmc.estimators.estimators['mixed'].estimates[enum.edenom]
weight = afqmc.estimators.estimators['mixed'].estimates[enum.weight]
assert numer.real == pytest.approx(3.8763193646854273)
data = extract_mixed_estimates('estimates.0.h5')
assert numpy.mean(
data.ETotal.values[:-1].real) == pytest.approx(1.5485077038208)