def test3_wf_opt(self):
self.solver.sampler = self.sampler
self.solver.configure(track=['local_energy', 'parameters'],
loss='energy',
grad='auto')
obs = self.solver.run(5)
if __PLOT__:
plot_energy(obs.local_energy, e0=-1.1645, show_variance=True)
# scheduler
scheduler = optim.lr_scheduler.StepLR(opt, step_size=100, gamma=0.90)
# QMC solver
solver = SolverSlaterJastrowHorovod(wf=wf,
sampler=sampler,
optimizer=opt,
scheduler=scheduler,
rank=hvd.rank())
# configure the solver
solver.configure(track=['local_energy'],
freeze=['ao', 'mo'],
loss='energy',
grad='auto',
ortho_mo=False,
clip_loss=False,
resampling={
'mode': 'update',
'resample_every': 1,
'nstep_update': 50
})
# optimize the wave function
obs = solver.run(250)
if hvd.rank() == 0:
plot_energy(obs.local_energy, e0=-1.1645, show_variance=True)
plot_data(solver.observable, obsname='jastrow.weight')
