def _callback(fn, it, **kwargs):
if it % interval == 0:
kset.ctx().create_storage_file()
store_density_potential(E.density, E.potential)
mag_mom = E.density.compute_atomic_mag_mom()
save_state({
'f': fn,
'ek': kset.e,
'mag_mom': mag_mom
},
kset=kset,
prefix='fn_%05d_' % it)
def _callback(fn, it, **kwargs):
if it % interval == 0:
save_state({'f': fn}, kset=kset, prefix='fn_%05d_' % it)
kset = res['kpointset']
potential = res['potential']
density = res['density']
hamiltonian = res['hamiltonian']
H = ApplyHamiltonian(hamiltonian, kset)
E = Energy(kset, potential, density, H)
T = args.T
kT = kb*T
nel = ctx.unit_cell().num_valence_electrons()
smearing = GaussianSplineSmearing(T=T, nel=nel, nspin=2, kw=kset.w)
# smearing = RegularizedFermiDiracSmearing(T=T, nel=nel, nspin=2, kw=kset.w)
fn = kset.fn
X = kset.C
M = FreeEnergy(H=H, E=E, T=T, smearing=smearing)
cg = CG(M, fd_slope_check=args.check_slope)
tstart = time.time()
FE, X, fn, success = cg.run(X, fn,
maxiter=args.maxiter,
ninner=args.ni,
prec_type=args.precond,
tol=args.tol,
callback=callback(kset))
tstop = time.time()
logger('cg.run took: ', tstop-tstart, ' seconds')
if not success:
logger('!!! CG DID NOT CONVERGE !!!')
logger('final energy:', M(X, fn))
save_state({'X': X, 'f': fn}, kset=kset, prefix='marzari_final')
smearing = make_gaussian_spline_smearing(T, ctx, kset)
M = FreeEnergy(E=E, T=T, smearing=smearing)
cg = CG(M)
tstart = time.time()
def callback(kset, interval=50, **kwargs):
def _callback(fn, it, **kwargs):
if it % interval == 0:
save_state({'f': fn}, kset=kset, prefix='fn_%05d_' % it)
return _callback
X, fn = cg.run(X,
fn,
tol=args.tol,
prec=use_prec,
prec_type=args.precond,
maxiter=args.maxiter,
kappa=args.kappa,
eps=args.eps,
restart=args.restart,
cgtype=args.cg_type,
tau=args.tau,
callback=callback(kset))
tstop = time.time()
logger('cg.run took: ', tstop - tstart, ' seconds')
logger('final energy:', M(X, fn))
save_state({'X': X, 'f': fn}, kset=kset, prefix='neuge_final')