def test_write():
numpy.random.seed(7)
nmo = 13
nelec = (4, 3)
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=True, sym=4)
sys = Generic(nelec=nelec, h1e=h1e, chol=chol, ecore=enuc)
sys.write_integrals()
def test_walker_energy():
numpy.random.seed(7)
nelec = (2, 2)
nmo = 5
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=False)
system = Generic(nelec=nelec,
h1e=h1e,
chol=chol,
ecore=enuc,
inputs={'integral_tensor': False})
(e0, ev), (d, oa, ob) = simple_fci(system, gen_dets=True)
na = system.nup
init = get_random_wavefunction(nelec, nmo)
init[:, :na], R = reortho(init[:, :na])
init[:, na:], R = reortho(init[:, na:])
trial = MultiSlater(system, (ev[:, 0], oa, ob), init=init)
trial.calculate_energy(system)
walker = MultiDetWalker({}, system, trial)
nume = 0
deno = 0
for i in range(trial.ndets):
psia = trial.psi[i, :, :na]
psib = trial.psi[i, :, na:]
oa = numpy.dot(psia.conj().T, init[:, :na])
ob = numpy.dot(psib.conj().T, init[:, na:])
isa = numpy.linalg.inv(oa)
isb = numpy.linalg.inv(ob)
ovlp = numpy.linalg.det(oa) * numpy.linalg.det(ob)
ga = numpy.dot(init[:, :system.nup], numpy.dot(isa, psia.conj().T)).T
gb = numpy.dot(init[:, system.nup:], numpy.dot(isb, psib.conj().T)).T
e = local_energy(system, numpy.array([ga, gb]), opt=False)[0]
nume += trial.coeffs[i].conj() * ovlp * e
deno += trial.coeffs[i].conj() * ovlp
print(nume / deno, nume, deno, e0[0])
def test_real():
numpy.random.seed(7)
nmo = 17
nelec = (4, 3)
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=False)
sys = Generic(nelec=nelec, h1e=h1e, chol=chol, ecore=enuc)
assert sys.nup == 4
assert sys.ndown == 3
assert numpy.trace(h1e) == pytest.approx(9.38462274882365)
def test_complex():
numpy.random.seed(7)
nmo = 17
nelec = (5, 3)
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=True, sym=4)
sys = Generic(nelec=nelec, h1e=h1e, chol=chol, ecore=enuc)
assert sys.nup == 5
assert sys.ndown == 3
assert sys.nbasis == 17
def test_local_energy_cholesky_opt():
numpy.random.seed(7)
nmo = 24
nelec = (4,2)
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=False)
sys = Generic(nelec=nelec, h1e=h1e, chol=chol, ecore=enuc)
wfn = get_random_nomsd(sys, ndet=1, cplx=False)
trial = MultiSlater(sys, wfn)
sys.construct_integral_tensors_real(trial)
e = local_energy_generic_cholesky_opt(sys, trial.G, Ghalf=trial.GH)
assert e[0] == pytest.approx(20.6826247016273)
assert e[1] == pytest.approx(23.0173528796140)
assert e[2] == pytest.approx(-2.3347281779866)
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_read():
numpy.random.seed(7)
nmo = 13
nelec = (4, 3)
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=True, sym=4)
from pauxy.utils.io import write_qmcpack_dense
chol_ = chol.reshape((-1, nmo * nmo)).T.copy()
write_qmcpack_dense(h1e,
chol_,
nelec,
nmo,
enuc=enuc,
filename='hamil.h5',
real_chol=False)
options = {'nup': nelec[0], 'ndown': nelec[1], 'integrals': 'hamil.h5'}
sys = Generic(inputs=options)
schol = sys.chol_vecs
assert numpy.linalg.norm(chol - schol) == pytest.approx(0.0)
def test_phmsd():
numpy.random.seed(7)
nmo = 10
nelec = (5, 5)
options = {'sparse': False}
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=False)
system = Generic(nelec=nelec, h1e=h1e, chol=chol, ecore=0, inputs=options)
wfn = get_random_nomsd(system, ndet=3)
trial = MultiSlater(system, wfn)
walker = MultiDetWalker({}, system, trial)
qmc = dotdict({'dt': 0.005, 'nstblz': 5})
prop = GenericContinuous(system, trial, qmc)
fb = prop.construct_force_bias(system, walker, trial)
prop.construct_VHS(system, fb)
# Test PH type wavefunction.
wfn, init = get_random_phmsd(system, ndet=3, init=True)
trial = MultiSlater(system, wfn, init=init)
prop = GenericContinuous(system, trial, qmc)
walker = MultiDetWalker({}, system, trial)
fb = prop.construct_force_bias(system, walker, trial)
vhs = prop.construct_VHS(system, fb)
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)