def get_trial_wavefunction(options, system, cplx, parallel, verbose=False):
"""Wrapper to select trial wavefunction class.
Parameters
----------
options : dict
Trial wavefunction input options.
system : class
System class.
cplx : bool
If true then trial wavefunction will be complex.
parallel : bool
If true then running in parallel.
Returns
-------
trial : class or None
Trial wavfunction class.
"""
if options['name'] == 'free_electron':
trial = FreeElectron(system, cplx, options, parallel, verbose)
elif options['name'] == 'UHF':
trial = UHF(system, cplx, options, parallel, verbose)
elif options['name'] == 'multi_determinant':
trial = MultiDeterminant(system, cplx, options, parallel, verbose)
elif options['name'] == 'hartree_fock':
trial = HartreeFock(system, cplx, options, parallel, verbose)
else:
trial = None
return trial
def test_constructor():
options = {
'verbosity': 0,
'get_sha1': False,
'qmc': {
'timestep': 0.01,
'num_steps': 10,
'blocks': 10,
'rng_seed': 8,
},
'estimates': {
'mixed': {
'energy_eval_freq': 1
}
}
}
model = {
'name': "UEG",
'rs': 2.44,
'ecut': 4,
'nup': 7,
'ndown': 7,
}
system = UEG(model)
trial = HartreeFock(system, True, {})
comm = MPI.COMM_WORLD
afqmc = AFQMC(comm=comm, options=options, system=system, trial=trial)
afqmc.finalise(verbose=0)
assert afqmc.trial.energy.real == pytest.approx(1.7796083856572522)
def test_back_prop():
sys = UEG({'rs': 2, 'nup': 7, 'ndown': 7, 'ecut': 1.0})
bp_opt = {'tau_bp': 1.0, 'nsplit': 4}
qmc = dotdict({'dt': 0.05, 'nstblz': 10, 'nwalkers': 1})
trial = HartreeFock(sys, True, {})
numpy.random.seed(8)
prop = Continuous(sys, trial, qmc)
est = BackPropagation(bp_opt, True, 'estimates.0.h5', qmc, sys, trial,
numpy.complex128, prop.BT_BP)
walkers = Walkers({}, sys, trial, qmc, nbp=est.nmax, nprop_tot=est.nmax)
wlk = walkers.walkers[0]
from mpi4py import MPI
comm = MPI.COMM_WORLD
for i in range(0, 2 * est.nmax):
prop.propagate_walker(wlk, sys, trial, 0)
if i % 10 == 0:
walkers.orthogonalise(trial, False)
est.update_uhf(sys, qmc, trial, walkers, 100)
est.print_step(comm, comm.size, i, 10)
def unit_test():
from pauxy.systems.ueg import UEG
from pauxy.qmc.options import QMCOpts
from pauxy.trial_wavefunction.hartree_fock import HartreeFock
inputs = {
'nup': 1,
'ndown': 1,
'rs': 1.0,
'ecut': 1.0,
'dt': 0.05,
'nwalkers': 10
}
system = UEG(inputs, True)
qmc = QMCOpts(inputs, system, True)
trial = HartreeFock(system, False, inputs, True)
driver = Continuous({}, qmc, system, trial, True)
def unit_test():
from numpy import linalg as LA
from pyscf import gto, scf, ao2mo, mcscf, fci, ci, cc, tdscf, gw, hci
from pauxy.systems.ueg import UEG
from pauxy.trial_wavefunction.hartree_fock import HartreeFock
from pauxy.trial_wavefunction.free_electron import FreeElectron
ecut = 1.0
inputs = {'nup': 7, 'ndown': 7, 'rs': 1.0, 'thermal': False, 'ecut': ecut}
system = PW_FFT(inputs, True)
trial = FreeElectron(system, False, inputs, True)
from pauxy.qmc.options import QMCOpts
from pauxy.propagation.continuous import Continuous
system2 = UEG(inputs, True)
qmc = QMCOpts(inputs, system2, True)
trial = HartreeFock(system2, False, inputs, True)
def unit_test():
import cProfile
from pauxy.propagation.continuous import Continuous
from pauxy.systems.ueg import UEG
from pauxy.systems.pw_fft import PW_FFT
from pauxy.qmc.options import QMCOpts
from pauxy.walkers.single_det import SingleDetWalker
from pauxy.trial_wavefunction.hartree_fock import HartreeFock
from pauxy.trial_wavefunction.free_electron import FreeElectron
inputs = {
'nup': 1,
'ndown': 1,
'rs': 1.0,
'ecut': 20.0,
'dt': 0.05,
'nwalkers': 1,
'expansion_order': 6
}
numpy.random.seed(7)
system = PW_FFT(inputs, True)
qmc = QMCOpts(inputs, system, True)
trial = HartreeFock(system, False, inputs, True)
rpsi = numpy.random.rand(system.nbasis, system.nup + system.ndown)
zpsi = numpy.random.rand(system.nbasis, system.nup + system.ndown)
trial.psi = rpsi + 1.j * zpsi
propagator = PW(system, trial, qmc, inputs, verbose=True)
walker = SingleDetWalker({}, system, trial, index=0)
walker.greens_function(trial)
rphi = numpy.random.rand(system.nbasis, system.nup + system.ndown)
zphi = numpy.random.rand(system.nbasis, system.nup + system.ndown)
walker.phi = rphi + 1.j * zphi
eshift = 0.0 + 0.0j
# print(walker.phi)
pr = cProfile.Profile()
pr.enable()
propagator.propagate_walker_phaseless(walker=walker,
system=system,
trial=trial,
eshift=eshift)
propagator.propagate_walker_phaseless(walker=walker,
system=system,
trial=trial,
eshift=eshift)
propagator.propagate_walker_phaseless(walker=walker,
system=system,
trial=trial,
eshift=eshift)
propagator.propagate_walker_phaseless(walker=walker,
system=system,
trial=trial,
eshift=eshift)
propagator.propagate_walker_phaseless(walker=walker,
system=system,
trial=trial,
eshift=eshift)
pr.disable()
pr.print_stats(sort='tottime')
# print(walker.phi)
# phi_ref = walker.phi.copy()
sort_basis = numpy.argsort(numpy.diag(system.H1[0]), kind='mergesort')
numpy.random.seed(7)
system = UEG(inputs, True)
qmc = QMCOpts(inputs, system, True)
trial = HartreeFock(system, False, inputs, True)
rpsi = numpy.random.rand(system.nbasis, system.nup + system.ndown)
zpsi = numpy.random.rand(system.nbasis, system.nup + system.ndown)
trial.psi = rpsi + 1.j * zpsi
trial.psi[:, :] = trial.psi[sort_basis, :]
propagator = Continuous(system, trial, qmc, inputs, verbose=True)
walker = SingleDetWalker({}, system, trial, index=0)
walker.greens_function(trial)
rphi = numpy.random.rand(system.nbasis, system.nup + system.ndown)
zphi = numpy.random.rand(system.nbasis, system.nup + system.ndown)
walker.phi = rphi + 1.j * zphi
walker.phi[:, :] = walker.phi[sort_basis, :]
# print(walker.phi)
eshift = 0.0 + 0.0j
pr = cProfile.Profile()
pr.enable()
propagator.propagate_walker_phaseless(walker=walker,
system=system,
trial=trial,
eshift=eshift)
propagator.propagate_walker_phaseless(walker=walker,
system=system,
trial=trial,
eshift=eshift)
propagator.propagate_walker_phaseless(walker=walker,
system=system,
trial=trial,
eshift=eshift)
propagator.propagate_walker_phaseless(walker=walker,
system=system,
trial=trial,
eshift=eshift)
propagator.propagate_walker_phaseless(walker=walker,
system=system,
trial=trial,
eshift=eshift)
pr.disable()
pr.print_stats(sort='tottime')
def get_trial_wavefunction(system,
options={},
mf=None,
parallel=False,
verbose=0):
"""Wrapper to select trial wavefunction class.
Parameters
----------
options : dict
Trial wavefunction input options.
system : class
System class.
cplx : bool
If true then trial wavefunction will be complex.
parallel : bool
If true then running in parallel.
Returns
-------
trial : class or None
Trial wavfunction class.
"""
wfn_file = get_input_value(options,
'filename',
default=None,
alias=['wavefunction_file'],
verbose=verbose)
if wfn_file is not None:
if verbose:
print("# Reading wavefunction from {}.".format(wfn_file))
read, psi0 = read_qmcpack_wfn_hdf(wfn_file)
thresh = options.get('threshold', None)
if thresh is not None:
coeff = read[0]
ndets = len(coeff[abs(coeff) > thresh])
if verbose:
print("# Discarding determinants with weight "
" below {}.".format(thresh))
else:
ndets = options.get('ndets', None)
if verbose:
print("# Numeber of determinants in trial wavefunction: {}".format(
ndets))
if ndets is not None:
wfn = []
for x in read:
wfn.append(x[:ndets])
else:
wfn = read
trial = MultiSlater(system,
wfn,
options=options,
parallel=parallel,
verbose=verbose,
init=psi0)
elif options['name'] == 'MultiSlater':
if verbose:
print("# Guessing RHF trial wavefunction.")
na = system.nup
nb = system.ndown
wfn = numpy.zeros((1, system.nbasis, system.nup + system.ndown),
dtype=numpy.complex128)
coeffs = numpy.array([1.0 + 0j])
I = numpy.identity(system.nbasis, dtype=numpy.complex128)
wfn[0, :, :na] = I[:, :na]
wfn[0, :, na:] = I[:, :nb]
trial = MultiSlater(system, (coeffs, wfn),
options=options,
parallel=parallel,
verbose=verbose)
elif options['name'] == 'hartree_fock':
trial = HartreeFock(system,
True,
options,
parallel=parallel,
verbose=verbose)
elif options['name'] == 'free_electron':
trial = FreeElectron(system, True, options, parallel, verbose)
elif options['name'] == 'UHF':
trial = UHF(system, True, options, parallel, verbose)
else:
print("Unknown trial wavefunction type.")
sys.exit()
return trial