def kernel(localizer, mo_coeff=None, callback=None, verbose=logger.NOTE):
if mo_coeff is None:
mo_coeff = numpy.asarray(localizer.mo_coeff, order='C')
else:
mo_coeff = numpy.asarray(mo_coeff, order='C')
localizer.mo_coeff = mo_coeff
if localizer.verbose >= logger.WARN:
localizer.check_sanity()
localizer.dump_flags()
cput0 = (time.clock(), time.time())
if isinstance(verbose, logger.Logger):
log = verbose
else:
log = logger.Logger(localizer.stdout, verbose)
if localizer.conv_tol_grad is None:
conv_tol_grad = numpy.sqrt(localizer.conv_tol * .1)
log.info('Set conv_tol_grad to %g', conv_tol_grad)
else:
conv_tol_grad = localizer.conv_tol_grad
u0 = localizer.get_init_guess(localizer.init_guess)
rotaiter = ciah.rotate_orb_cc(localizer, u0, conv_tol_grad, verbose=log)
u, g_orb, stat = next(rotaiter)
cput1 = log.timer('initializing CIAH', *cput0)
tot_kf = stat.tot_kf
tot_hop = stat.tot_hop
conv = False
e_last = 0
for imacro in range(localizer.max_cycle):
norm_gorb = numpy.linalg.norm(g_orb)
u0 = lib.dot(u0, u)
e = localizer.cost_function(u0)
e_last, de = e, e - e_last
log.info('macro= %d f(x)= %.14g delta_f= %g |g|= %g %d KF %d Hx',
imacro + 1, e, de, norm_gorb, stat.tot_kf + 1, stat.tot_hop)
cput1 = log.timer('cycle= %d' % (imacro + 1), *cput1)
if (norm_gorb < conv_tol_grad and abs(de) < localizer.conv_tol):
conv = True
if callable(callback):
callback(locals())
if conv:
break
u, g_orb, stat = rotaiter.send(u0)
tot_kf += stat.tot_kf
tot_hop += stat.tot_hop
rotaiter.close()
log.info('macro X = %d f(x)= %.14g |g|= %g %d intor %d KF %d Hx',
imacro + 1, e, norm_gorb, (imacro + 1) * 2, tot_kf + imacro + 1,
tot_hop)
localizer.mo_coeff = lib.dot(mo_coeff, u0)
return localizer.mo_coeff
def kernel(localizer, mo_coeff=None, callback=None, verbose=logger.NOTE):
if mo_coeff is None:
mo_coeff = numpy.asarray(localizer.mo_coeff, order="C")
else:
mo_coeff = numpy.asarray(mo_coeff, order="C")
localizer.mo_coeff = mo_coeff
if localizer.verbose >= logger.WARN:
localizer.check_sanity()
localizer.dump_flags()
cput0 = (time.clock(), time.time())
if isinstance(verbose, logger.Logger):
log = verbose
else:
log = logger.Logger(localizer.stdout, verbose)
if localizer.conv_tol_grad is None:
conv_tol_grad = numpy.sqrt(localizer.conv_tol * 0.1)
log.info("Set conv_tol_grad to %g", conv_tol_grad)
else:
conv_tol_grad = localizer.conv_tol_grad
u0 = localizer.get_init_guess(localizer.init_guess)
rotaiter = ciah.rotate_orb_cc(localizer, u0, conv_tol_grad, verbose=log)
u, g_orb, stat = next(rotaiter)
cput1 = log.timer("initializing CIAH", *cput0)
tot_kf = stat.tot_kf
tot_hop = stat.tot_hop
conv = False
e_last = 0
for imacro in range(localizer.max_cycle):
norm_gorb = numpy.linalg.norm(g_orb)
u0 = lib.dot(u0, u)
e = localizer.cost_function(u0)
e_last, de = e, e - e_last
log.info(
"macro= %d f(x)= %.14g delta_f= %g |g|= %g %d Hx %d KF",
imacro + 1,
e,
de,
norm_gorb,
stat.tot_hop,
stat.tot_kf + 1,
)
cput1 = log.timer("cycle= %d" % (imacro + 1), *cput1)
if norm_gorb < conv_tol_grad and abs(de) < localizer.conv_tol:
conv = True
if callable(callback):
callback(locals())
if conv:
break
u, g_orb, stat = rotaiter.send(u0)
tot_kf += stat.tot_kf
tot_hop += stat.tot_hop
rotaiter.close()
log.info(
"macro X = %d f(x)= %.14g |g|= %g %d intor %d Hx %d KF",
imacro + 1,
e,
norm_gorb,
(imacro + 1) * 2,
tot_hop,
tot_kf + imacro + 1,
)
localizer.mo_coeff = lib.dot(mo_coeff, u0)
return localizer.mo_coeff