def _update_after_truncate(self, n_last_trunc, old_l, n_first_trunc,
old_r):
if self.canonical_form == 'right':
self.r[0][0, 0] = 1
for n in xrange(1, self.N):
self.l[n] = m.simple_diag_matrix(old_l[n].diag[-self.D[n]:],
dtype=self.typ)
self.l[self.N][0, 0] = 1
for n in xrange(self.N - 1, n_last_trunc - 1, -1):
self.r[n] = m.eyemat(self.D[n], dtype=self.typ)
self.calc_r(n_high=n_last_trunc - 1)
else:
self.l[0][0, 0] = 1
for n in xrange(1, self.N):
self.r[n] = m.simple_diag_matrix(old_r[n].diag[-self.D[n]:],
dtype=self.typ)
self.r[0][0, 0] = 1
for n in xrange(1, n_first_trunc):
self.l[n] = m.eyemat(self.D[n], dtype=self.typ)
self.calc_l(n_low=n_first_trunc)
self.simple_renorm()
def _update_after_truncate(self, n_last_trunc, old_l, n_first_trunc, old_r):
if self.canonical_form == 'right':
self.r[0][0, 0] = 1
for n in xrange(1, self.N):
self.l[n] = m.simple_diag_matrix(old_l[n].diag[-self.D[n]:], dtype=self.typ)
self.l[self.N][0, 0] = 1
for n in xrange(self.N - 1, n_last_trunc - 1, - 1):
self.r[n] = m.eyemat(self.D[n], dtype=self.typ)
self.calc_r(n_high=n_last_trunc - 1)
else:
self.l[0][0, 0] = 1
for n in xrange(1, self.N):
self.r[n] = m.simple_diag_matrix(old_r[n].diag[-self.D[n]:], dtype=self.typ)
self.r[0][0, 0] = 1
for n in xrange(1, n_first_trunc):
self.l[n] = m.eyemat(self.D[n], dtype=self.typ)
self.calc_l(n_low=n_first_trunc)
self.simple_renorm()
def _restore_CF_diag(self, dbg=False):
nc = self.N_centre
#Want: r[0 <= n < nc] diagonal
Ui = sp.eye(self.D[nc], dtype=self.typ)
for n in xrange(nc, 0, -1):
self.r[n - 1], Um1, Um1_i = tm.restore_LCF_r(self.A[n], self.r[n],
Ui, sanity_checks=self.sanity_checks)
Ui = Um1_i
#Now U is U_0
U = Um1
for s in xrange(self.q[0]):
self.uni_l.A[0][s] = U.dot(self.uni_l.A[0][s])
self.uni_l.A[-1][s] = self.uni_l.A[-1][s].dot(Ui)
self.uni_l.r[-1] = U.dot(self.uni_l.r[-1].dot(U.conj().T))
#And now: l[nc <= n <= N] diagonal
if dbg:
Um1 = sp.eye(self.D[nc - 1], dtype=self.typ)
else:
Um1 = mm.eyemat(self.D[nc - 1], dtype=self.typ) #FIXME: This only works if l[nc - 1] is a special matrix type
for n in xrange(nc, self.N + 1):
self.l[n], U, Ui = tm.restore_RCF_l(self.A[n], self.l[n - 1], Um1,
sanity_checks=self.sanity_checks)
Um1 = U
#Now, Um1 = U_N
Um1_i = Ui
for s in xrange(self.q[0]):
self.uni_r.A[0][s] = Um1.dot(self.uni_r.A[0][s])
self.uni_r.A[-1][s] = self.uni_r.A[-1][s].dot(Um1_i)
self.uni_r.l[-1] = Um1_i.conj().T.dot(self.uni_r.l[-1].dot(Um1_i))
def restore_RCF_r_seq(A, r, GN=None, sanity_checks=False, sc_data=''):
"""Transforms a sequence of A[n]'s to obtain r[n - 1] = eye(D).
Implements the condition for right-orthonormalization from sub-section
3.1, theorem 1 of arXiv:quant-ph/0608197v2.
Uses a reduced QR decomposition to avoid inverting anything explicity.
Parameters
----------
A : sequence of ndarray
The parameter tensors for a sequence of sites [None, A1, A2,..., AN].
The first entry is ignored so that the indices match up with r.
r : sequence of ndarray or objects with array interface
The matrices [r0, r1, r2,..., rN], where rN will not be changed, but is
used for sanity checks.
GN : ndarray or scalar
Initial right gauge transformation matrix for site N. Only needed when used
as part of a larger transformation.
sanity_checks : bool (False)
Whether to perform additional sanity checks.
sc_data : string
A string to be appended to sanity check log messages.
"""
assert len(A) == len(r), 'A and r must have the same length!'
if GN is None:
Gh = mm.eyemat(A[-1].shape[2], dtype=A[-1].dtype)
else:
Gh = GN.conj().T
for n in xrange(len(A) - 1, 0, -1):
q, Dm1, D = A[n].shape
AG = sp.array([Gh.dot(As.conj().T) for As in A[n]]).reshape(
(q * D, Dm1))
Q, R = la.qr(AG, mode='economic')
A[n] = sp.transpose(Q.conj().reshape((q, D, Dm1)), axes=(0, 2, 1))
Gh = R
r[n - 1] = mm.eyemat(Dm1, dtype=A[n].dtype)
if sanity_checks:
r_nm1_ = eps_r_noop(r[n], A[n], A[n])
if not sp.allclose(r_nm1_, r[n - 1].A, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_RCF_r!: r is bad! %s %s",
la.norm(r_nm1_ - r[n - 1]), sc_data)
return Gh.conj().T
def restore_RCF_r_seq(A, r, GN=None, sanity_checks=False, sc_data=''):
"""Transforms a sequence of A[n]'s to obtain r[n - 1] = eye(D).
Implements the condition for right-orthonormalization from sub-section
3.1, theorem 1 of arXiv:quant-ph/0608197v2.
Uses a reduced QR decomposition to avoid inverting anything explicity.
Parameters
----------
A : sequence of ndarray
The parameter tensors for a sequence of sites [None, A1, A2,..., AN].
The first entry is ignored so that the indices match up with r.
r : sequence of ndarray or objects with array interface
The matrices [r0, r1, r2,..., rN], where rN will not be changed, but is
used for sanity checks.
GN : ndarray or scalar
Initial right gauge transformation matrix for site N. Only needed when used
as part of a larger transformation.
sanity_checks : bool (False)
Whether to perform additional sanity checks.
sc_data : string
A string to be appended to sanity check log messages.
"""
assert len(A) == len(r), 'A and r must have the same length!'
if GN is None:
Gh = mm.eyemat(A[-1].shape[2], dtype=A[-1].dtype)
else:
Gh = GN.conj().T
for n in xrange(len(A) - 1, 0, -1):
q, Dm1, D = A[n].shape
AG = sp.array([Gh.dot(As.conj().T) for As in A[n]]).reshape((q * D, Dm1))
Q, R = la.qr(AG, mode='economic')
A[n] = sp.transpose(Q.conj().reshape((q, D, Dm1)), axes=(0, 2, 1))
Gh = R
r[n - 1] = mm.eyemat(Dm1, dtype=A[n].dtype)
if sanity_checks:
r_nm1_ = eps_r_noop(r[n], A[n], A[n])
if not sp.allclose(r_nm1_, r[n - 1].A, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_RCF_r!: r is bad! %s %s",
la.norm(r_nm1_ - r[n - 1]), sc_data)
return Gh.conj().T
def restore_LCF_l(A, lm1, Gm1, sanity_checks=False, zero_tol=1E-15):
if Gm1 is None:
GhGm1 = lm1
else:
GhGm1 = Gm1.conj().T.dot(lm1.dot(Gm1))
M = eps_l_noop(GhGm1, A, A)
G, Gi, new_D = herm_fac_with_inv(M,
zero_tol=zero_tol,
return_rank=True,
sanity_checks=sanity_checks)
if Gm1 is None:
Gm1 = G
if sanity_checks:
if new_D == A.shape[2]:
eye = sp.eye(A.shape[2])
else:
eye = mm.simple_diag_matrix(np.append(np.zeros(A.shape[2] - new_D),
np.ones(new_D)),
dtype=A.dtype)
if not sp.allclose(G.dot(Gi), eye, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_LCF_l!: Bad GT!")
for s in xrange(A.shape[0]):
A[s] = Gm1.dot(A[s]).dot(Gi)
if new_D == A.shape[2]:
l = mm.eyemat(A.shape[2], A.dtype)
else:
l = mm.simple_diag_matrix(np.append(np.zeros(A.shape[2] - new_D),
np.ones(new_D)),
dtype=A.dtype)
if sanity_checks:
lm1_ = mm.eyemat(A.shape[1], A.dtype)
l_ = eps_l_noop(lm1_, A, A)
if not sp.allclose(l_, l.A, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_LCF_l!: l is bad")
log.warning(la.norm(l_ - l))
return l, G, Gi
def restore_LCF_l_seq(A, l, G0=None, sanity_checks=False, sc_data=''):
"""Transforms a sequence of A[n]'s to obtain l[n] = eye(D).
Implements the condition for left-orthonormalization.
Uses a reduced QR (RQ) decomposition to avoid inverting anything explicity.
Parameters
----------
A : sequence of ndarray
The parameter tensors for a sequence of sites [None, A1, A2,..., AN].
The first entry is ignored so that the indices match up with l.
l : sequence of ndarray or objects with array interface
The matrices [l0, l1, l2,..., lN], where l0 will not be changed, but is
used for sanity checks.
G0 : ndarray or scalar
Initial left gauge transformation matrix for site 0. Only needed when used
as part of a larger transformation.
sanity_checks : bool (False)
Whether to perform additional sanity checks.
sc_data : string
A string to be appended to sanity check log messages.
"""
if G0 is None:
G = mm.eyemat(A[1].shape[1], dtype=A[1].dtype)
else:
G = G0
for n in xrange(1, len(A)):
q, Dm1, D = A[n].shape
GA = sp.array([G.dot(As) for As in A[n]])
GA = GA.reshape((q * Dm1, D))
Q, G = la.qr(GA, mode='economic')
A[n] = Q.reshape((q, Dm1, D))
l[n] = mm.eyemat(D, dtype=A[n].dtype)
if sanity_checks:
l_ = eps_l_noop(l[n - 1], A[n], A[n])
if not sp.allclose(l_, l[n].A, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_LCF_l_seq!: l is bad")
log.warning(la.norm(l_ - l[n].A))
return G
def restore_LCF_l_seq(A, l, G0=None, sanity_checks=False, sc_data=''):
"""Transforms a sequence of A[n]'s to obtain l[n] = eye(D).
Implements the condition for left-orthonormalization.
Uses a reduced QR (RQ) decomposition to avoid inverting anything explicity.
Parameters
----------
A : sequence of ndarray
The parameter tensors for a sequence of sites [None, A1, A2,..., AN].
The first entry is ignored so that the indices match up with l.
l : sequence of ndarray or objects with array interface
The matrices [l0, l1, l2,..., lN], where l0 will not be changed, but is
used for sanity checks.
G0 : ndarray or scalar
Initial left gauge transformation matrix for site 0. Only needed when used
as part of a larger transformation.
sanity_checks : bool (False)
Whether to perform additional sanity checks.
sc_data : string
A string to be appended to sanity check log messages.
"""
if G0 is None:
G = mm.eyemat(A[1].shape[1], dtype=A[1].dtype)
else:
G = G0
for n in xrange(1, len(A)):
q, Dm1, D = A[n].shape
GA = sp.array([G.dot(As) for As in A[n]])
GA = GA.reshape((q * Dm1, D))
Q, G = la.qr(GA, mode='economic')
A[n] = Q.reshape((q, Dm1, D))
l[n] = mm.eyemat(D, dtype=A[n].dtype)
if sanity_checks:
l_ = eps_l_noop(l[n - 1], A[n], A[n])
if not sp.allclose(l_, l[n].A, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_LCF_l_seq!: l is bad")
log.warning(la.norm(l_ - l[n].A))
return G
def restore_LCF_l(A, lm1, Gm1, sanity_checks=False, zero_tol=1E-15):
if Gm1 is None:
GhGm1 = lm1
else:
GhGm1 = Gm1.conj().T.dot(lm1.dot(Gm1))
M = eps_l_noop(GhGm1, A, A)
G, Gi, new_D = herm_fac_with_inv(M, zero_tol=zero_tol, return_rank=True,
sanity_checks=sanity_checks)
if Gm1 is None:
Gm1 = G
if sanity_checks:
if new_D == A.shape[2]:
eye = sp.eye(A.shape[2])
else:
eye = mm.simple_diag_matrix(np.append(np.zeros(A.shape[2] - new_D),
np.ones(new_D)), dtype=A.dtype)
if not sp.allclose(G.dot(Gi), eye, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_LCF_l!: Bad GT!")
for s in xrange(A.shape[0]):
A[s] = Gm1.dot(A[s]).dot(Gi)
if new_D == A.shape[2]:
l = mm.eyemat(A.shape[2], A.dtype)
else:
l = mm.simple_diag_matrix(np.append(np.zeros(A.shape[2] - new_D),
np.ones(new_D)), dtype=A.dtype)
if sanity_checks:
lm1_ = mm.eyemat(A.shape[1], A.dtype)
l_ = eps_l_noop(lm1_, A, A)
if not sp.allclose(l_, l.A, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_LCF_l!: l is bad")
log.warning(la.norm(l_ - l))
return l, G, Gi
def restore_RCF_r(self):
G_n_i = None
for n in reversed(xrange(1, self.N + 2)):
G_n_i, G_n = self.restore_ONR_n(n, G_n_i)
self.r[n - 1] = mm.eyemat(self.D[n - 1], self.typ)
if self.sanity_checks:
r_n = mm.eyemat(self.D[n], self.typ)
r_nm1 = self.eps_r(n, r_n)
if not sp.allclose(r_nm1, self.r[n - 1].A, atol=1E-13, rtol=1E-13):
print "Sanity Fail in restore_RCF_r!: r_%u is bad" % (n - 1)
print la.norm(r_nm1 - self.r[n - 1])
#self.r[self.N + 1] = self.r[self.N]
#Now G_n_i contains g_0_i
for s in xrange(self.q[0]): #Note: This does not change the scale of A[0]
self.A[0][s] = mm.mmul(G_n, self.A[0][s], G_n_i)
self.u_gnd_l.r = mm.mmul(G_n, self.u_gnd_l.r, mm.H(G_n))
self.l[0] = mm.mmul(mm.H(G_n_i), self.l[0], G_n_i)
def _init_arrays(self):
self.A = sp.empty((self.N + 1), dtype=sp.ndarray) #Elements 1..N
self.r = sp.empty((self.N + 1), dtype=sp.ndarray) #Elements 0..N
self.l = sp.empty((self.N + 1), dtype=sp.ndarray)
self.r[0] = sp.zeros((self.D[0], self.D[0]), dtype=self.typ, order=self.odr)
self.l[0] = m.eyemat(self.D[0], dtype=self.typ)
for n in xrange(1, self.N + 1):
self.r[n] = sp.zeros((self.D[n], self.D[n]), dtype=self.typ, order=self.odr)
self.l[n] = sp.zeros((self.D[n], self.D[n]), dtype=self.typ, order=self.odr)
self.A[n] = sp.zeros((self.q[n], self.D[n - 1], self.D[n]), dtype=self.typ, order=self.odr)
sp.fill_diagonal(self.r[self.N], 1.)
def _init_arrays(self):
self.A = sp.empty((self.N + 1), dtype=sp.ndarray) #Elements 1..N
self.r = sp.empty((self.N + 1), dtype=sp.ndarray) #Elements 0..N
self.l = sp.empty((self.N + 1), dtype=sp.ndarray)
self.r[0] = sp.zeros((self.D[0], self.D[0]), dtype=self.typ, order=self.odr)
self.l[0] = m.eyemat(self.D[0], dtype=self.typ)
for n in xrange(1, self.N + 1):
self.r[n] = sp.zeros((self.D[n], self.D[n]), dtype=self.typ, order=self.odr)
self.l[n] = sp.zeros((self.D[n], self.D[n]), dtype=self.typ, order=self.odr)
self.A[n] = sp.zeros((self.q[n], self.D[n - 1], self.D[n]), dtype=self.typ, order=self.odr)
sp.fill_diagonal(self.r[self.N], 1.)
def truncate(self, newD, update=True):
assert newD < self.D, 'new bond-dimension must be smaller!'
tmp_A = self.A
tmp_l = self.l.diag
self._init_arrays(newD, self.q)
if self.symm_gauge:
self.l = m.simple_diag_matrix(tmp_l[:self.D], dtype=self.typ)
self.r = m.simple_diag_matrix(tmp_l[:self.D], dtype=self.typ)
self.A = tmp_A[:, :self.D, :self.D]
else:
self.l = m.simple_diag_matrix(tmp_l[-self.D:], dtype=self.typ)
self.r = m.eyemat(self.D, dtype=self.typ)
self.A = tmp_A[:, -self.D:, -self.D:]
self.l_before_CF = self.l.A
self.r_before_CF = self.r.A
if update:
self.update()
def _restore_CF_diag(self, dbg=False):
nc = self.N_centre
#Want: r[0 <= n < nc] diagonal
Ui = sp.eye(self.D[nc], dtype=self.typ)
for n in xrange(nc, 0, -1):
self.r[n - 1], Um1, Um1_i = tm.restore_LCF_r(
self.A[n], self.r[n], Ui, sanity_checks=self.sanity_checks)
Ui = Um1_i
#Now U is U_0
U = Um1
for s in xrange(self.q[0]):
self.uni_l.A[0][s] = U.dot(self.uni_l.A[0][s])
self.uni_l.A[-1][s] = self.uni_l.A[-1][s].dot(Ui)
self.uni_l.r[-1] = U.dot(self.uni_l.r[-1].dot(U.conj().T))
#And now: l[nc <= n <= N] diagonal
if dbg:
Um1 = sp.eye(self.D[nc - 1], dtype=self.typ)
else:
Um1 = mm.eyemat(
self.D[nc - 1], dtype=self.typ
) #FIXME: This only works if l[nc - 1] is a special matrix type
for n in xrange(nc, self.N + 1):
self.l[n], U, Ui = tm.restore_RCF_l(
self.A[n],
self.l[n - 1],
Um1,
sanity_checks=self.sanity_checks)
Um1 = U
#Now, Um1 = U_N
Um1_i = Ui
for s in xrange(self.q[0]):
self.uni_r.A[0][s] = Um1.dot(self.uni_r.A[0][s])
self.uni_r.A[-1][s] = self.uni_r.A[-1][s].dot(Um1_i)
self.uni_r.l[-1] = Um1_i.conj().T.dot(self.uni_r.l[-1].dot(Um1_i))
def _restore_CF_diag(self):
nc = self.N_centre
self.S_hc = sp.zeros((self.N + 1), dtype=sp.complex128)
#Want: r[0 <= n < nc] diagonal
Ui = sp.eye(self.D[nc], dtype=self.typ)
for n in xrange(nc, 0, -1):
self.r[n - 1], Um1, Um1_i = tm.restore_LCF_r(self.A[n], self.r[n],
Ui, sanity_checks=self.sanity_checks)
self.S_hc[n - 1] = -sp.sum(self.r[n - 1].diag * sp.log2(self.r[n - 1].diag))
Ui = Um1_i
#Now U is U_0
U = Um1
for s in xrange(self.q[0]):
self.A[0][s] = U.dot(self.A[0][s]).dot(Ui)
self.uni_l.r = U.dot(self.uni_l.r.dot(U.conj().T))
#And now: l[nc <= n <= N] diagonal
Um1 = mm.eyemat(self.D[nc - 1], dtype=self.typ)
for n in xrange(nc, self.N + 1):
self.l[n], U, Ui = tm.restore_RCF_l(self.A[n], self.l[n - 1], Um1,
sanity_checks=self.sanity_checks)
self.S_hc[n] = -sp.sum(self.l[n].diag * sp.log2(self.l[n].diag))
Um1 = U
#Now, Um1 = U_N
Um1_i = Ui
for s in xrange(self.q[0]):
self.A[self.N + 1][s] = Um1.dot(self.A[self.N + 1][s]).dot(Um1_i)
self.uni_r.l = Um1_i.conj().T.dot(self.uni_r.l.dot(Um1_i))
def restore_RCF(self, start=-1, update_l=True, normalize=True, diag_l=True):
"""Use a gauge-transformation to restore right canonical form.
Implements the conditions for right canonical form from sub-section
3.1, theorem 1 of arXiv:quant-ph/0608197v2.
This performs two 'almost' gauge transformations, where the 'almost'
means we allow the norm to vary (if "normalize" = True).
The last step (A[1]) is done diffently to the others since G[0],
the gauge-transf. matrix, is just a number, which can be found more
efficiently and accurately without using matrix methods.
The last step (A[1]) is important because, if we have successfully made
r[1] = 1 in the previous steps, it fully determines the normalization
of the state via r[0] ( = l[N]).
Optionally (normalize=False), the function will not attempt to make
A[1] satisfy the orthonorm. condition, and will take G[0] = 1 = G[N],
thus performing a pure gauge-transformation, but not ensuring complete
canonical form.
It is also possible to begin the process from a site n other than N,
in case the sites > n are known to be in the desired form already.
It is also possible to skip the diagonalization of the l's, such that
only the right orthonormalization condition (r_n = eye) is met.
By default, the l's are updated even if diag_l=False.
FIXME: Currently, "start" only affects the ON_R stage!
Parameters
----------
start : int
The rightmost site to start from (defaults to N)
update_l : bool
Whether to call calc_l() after completion (defaults to True)
normalize : bool
Whether to also attempt to enforce the condition for A[1], which normalizes the state.
diag_l : bool
Whether to put l in diagonal form (defaults to True)
"""
if start < 1:
start = self.N
G_n_i = sp.eye(self.D[start], dtype=self.typ) #This is actually just the number 1
for n in reversed(xrange(2, start + 1)):
G_n_i = self.restore_ONR_n(n, G_n_i)
self.eps_r(n, self.r[n], out=self.r[n - 1]) #Update r[n - 1], which should, ideally, now equal 1
#self.r[n - 1][:] = sp.eye(self.D[n - 1])
#self.r[n - 1] = m.eyemat(self.D[n - 1], dtype=self.typ)
#print self.r[n - 1]
if self.sanity_checks and not diag_l:
r_nm1 = self.eps_r(n, m.eyemat(self.D[n], self.typ))
if not sp.allclose(r_nm1, self.r[n - 1], atol=1E-12, rtol=1E-12):
print "Sanity Fail in restore_RCF!: r_%u is bad" % n
#Now do A[1]...
#Apply the remaining G[1]^-1 from the previous step.
for s in xrange(self.q[1]):
self.A[1][s] = m.mmul(self.A[1][s], G_n_i)
#Now finish off
self.eps_r(1, self.r[1], out=self.r[0])
if normalize:
G0 = 1. / sp.sqrt(self.r[0].squeeze().real)
self.A[1] *= G0
self.r[0][:] = 1
if self.sanity_checks:
r0 = self.eps_r(1, self.r[1])
if not sp.allclose(r0, 1, atol=1E-12, rtol=1E-12):
print "Sanity Fail in restore_RCF!: r_0 is bad / norm failure"
if diag_l:
G_nm1 = sp.eye(self.D[0], dtype=self.typ)
for n in xrange(1, self.N):
x = m.mmul(m.H(G_nm1), self.l[n - 1], G_nm1)
M = self.eps_l(n, x)
ev, EV = la.eigh(M)
G_n_i = EV
self.l[n][:] = sp.diag(ev)
#self.l[n] = m.simple_diag_matrix(sp.array(ev, dtype=self.typ))
for s in xrange(self.q[n]):
self.A[n][s] = m.mmul(G_nm1, self.A[n][s], G_n_i)
if self.sanity_checks:
l = self.eps_l(n, self.l[n - 1])
if not sp.allclose(l, self.l[n]):
print "Sanity Fail in restore_RCF!: l_%u is bad" % n
G_nm1 = m.H(EV)
#Apply remaining G_Nm1 to A[N]
n = self.N
for s in xrange(self.q[n]):
self.A[n][s] = m.mmul(G_nm1, self.A[n][s])
#Deal with final, scalar l[N]
self.eps_l(n, self.l[n - 1], out=self.l[n])
if self.sanity_checks:
if not sp.allclose(self.l[self.N].real, 1, atol=1E-12, rtol=1E-12):
print "Sanity Fail in restore_RCF!: l_N is bad / norm failure"
print "l_N = " + str(self.l[self.N].squeeze().real)
for n in xrange(1, self.N + 1):
r_nm1 = self.eps_r(n, m.eyemat(self.D[n], self.typ))
if not sp.allclose(r_nm1, self.r[n - 1], atol=1E-12, rtol=1E-12):
print "Sanity Fail in restore_RCF!: r_%u is bad" % n
return True #FIXME: This OK?
elif update_l:
res = self.calc_l()
return res
else:
return True
def restore_RCF_r(A,
r,
G_n_i,
zero_tol=1E-15,
sanity_checks=False,
sc_data=''):
"""Transforms a single A[n] to obtain r[n - 1] = eye(D).
Implements the condition for right-orthonormalization from sub-section
3.1, theorem 1 of arXiv:quant-ph/0608197v2.
This function must be called for each n in turn, starting at N + 1,
passing the gauge transformation matrix from the previous step
as an argument.
Finds a G[n-1] such that orthonormalization is fulfilled for n.
If rank-deficiency is encountered, the result fulfills the orthonormality
condition in the occupied subspace with the zeros at the top-left
(for example r = diag([0, 0, 1, 1, 1, 1, 1])).
Parameters
----------
A : ndarray
The parameter tensor for the nth site A[n].
r : ndarray or object with array interface
The matrix r[n].
G_n_i : ndarray
The inverse gauge transform matrix for site n obtained in the previous step (for n + 1).
sanity_checks : bool (False)
Whether to perform additional sanity checks.
zero_tol : float
Tolerance for detecting zeros.
Returns
-------
r_nm1 : ndarray or simple_diag_matrix or eyemat
The new matrix r[n - 1].
G_nm1 : ndarray
The gauge transformation matrix for the site n - 1.
G_n_m1_i : ndarray
The inverse gauge transformation matrix for the site n - 1.
"""
if G_n_i is None:
GGh_n_i = r
else:
GGh_n_i = G_n_i.dot(r.dot(G_n_i.conj().T))
M = eps_r_noop(GGh_n_i, A, A)
X, Xi, new_D = herm_fac_with_inv(M,
zero_tol=zero_tol,
return_rank=True,
sanity_checks=sanity_checks)
G_nm1 = Xi.conj().T
G_nm1_i = X.conj().T
if G_n_i is None:
G_n_i = G_nm1_i
if sanity_checks:
#GiG may not be equal to eye in the case of rank-deficiency,
#but the rest should lie in the null space of A.
GiG = G_nm1_i.dot(G_nm1)
As = np.sum(A, axis=0)
if not sp.allclose(
GiG.dot(As).dot(G_n_i), As.dot(G_n_i), atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_RCF_r!: Bad GT! %s %s",
la.norm(GiG.dot(As).dot(G_n_i) - As.dot(G_n_i)),
sc_data)
for s in xrange(A.shape[0]):
A[s] = G_nm1.dot(A[s]).dot(G_n_i)
if new_D == A.shape[1]:
r_nm1 = mm.eyemat(A.shape[1], A.dtype)
else:
r_nm1 = sp.zeros((A.shape[1]), dtype=A.dtype)
r_nm1[-new_D:] = 1
r_nm1 = mm.simple_diag_matrix(r_nm1, dtype=A.dtype)
if sanity_checks:
r_nm1_ = G_nm1.dot(M).dot(G_nm1.conj().T)
if not sp.allclose(r_nm1_, r_nm1.A, atol=1E-13, rtol=1E-13):
log.warning(
"Sanity Fail in restore_RCF_r!: r != g old_r gH! %s %s",
la.norm(r_nm1_ - r_nm1), sc_data)
r_nm1_ = eps_r_noop(r, A, A)
if not sp.allclose(r_nm1_, r_nm1.A, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_RCF_r!: r is bad! %s %s",
la.norm(r_nm1_ - r_nm1), sc_data)
return r_nm1, G_nm1, G_nm1_i
def restore_RCF(self, dbg=False):
if dbg:
self.calc_l()
self.calc_r()
print "BEFORE..."
h_before, h_left_before, h_right_before = self.restore_RCF_dbg()
print (h_left_before, h_before, h_right_before)
self.restore_RCF_r()
if dbg:
self.calc_l()
print "MIDDLE..."
h_mid, h_left_mid, h_right_mid = self.restore_RCF_dbg()
print (h_left_mid, h_mid, h_right_mid)
fac = 1 / self.l[0].trace().real
if dbg:
print "Scale l[0]: %g" % fac
self.l[0] *= fac
self.u_gnd_l.r *= 1/fac
self.restore_RCF_l()
if dbg:
print "Uni left:"
self.u_gnd_l.A = self.A[0]
self.u_gnd_l.l = self.l[0]
self.u_gnd_l.calc_lr() #Ensures largest ev of E=1
self.l[0] = self.u_gnd_l.l #No longer diagonal!
self.A[0] = self.u_gnd_l.A
if self.sanity_checks:
if not sp.allclose(self.l[0], sp.diag(sp.diag(self.l[0])), atol=1E-12, rtol=1E-12):
print "Sanity Fail in restore_RCF!: True l[0] not diagonal!"
self.l[0] = mm.simple_diag_matrix(sp.diag(self.l[0]))
fac = 1 / sp.trace(self.l[0]).real
if dbg:
print "Scale l[0]: %g" % fac
self.l[0] *= fac
self.u_gnd_l.r *= 1/fac
self.u_gnd_l.l = self.l[0]
if dbg:
print "Uni right:"
self.u_gnd_r.A = self.A[self.N + 1]
self.u_gnd_r.r = self.r[self.N]
self.u_gnd_r.calc_lr() #Ensures largest ev of E=1
self.r[self.N] = self.u_gnd_r.r
self.A[self.N + 1] = self.u_gnd_r.A
if self.sanity_checks:
if not sp.allclose(self.r[self.N], sp.eye(self.D[self.N]), atol=1E-12, rtol=1E-12):
print "Sanity Fail in restore_RCF!: True r[N] not eye!"
self.r[self.N] = mm.eyemat(self.D[self.N], dtype=self.typ)
self.u_gnd_r.r = self.r[self.N]
self.r[self.N + 1] = self.r[self.N]
self.l[self.N + 1][:] = self.eps_l(self.N + 1, self.l[self.N])
if self.sanity_checks:
l_n = self.l[0]
for n in xrange(0, self.N + 1):
l_n = self.eps_l(n, l_n)
if not sp.allclose(l_n, self.l[n], atol=1E-12, rtol=1E-12):
print "Sanity Fail in restore_RCF!: l_%u is bad" % n
r_nm1 = self.r[self.N + 1]
for n in reversed(xrange(1, self.N + 2)):
r_nm1 = self.eps_r(n, r_nm1)
if not sp.allclose(r_nm1, self.r[n - 1], atol=1E-12, rtol=1E-12):
print "Sanity Fail in restore_RCF!: r_%u is bad" % (n - 1)
if dbg:
print "AFTER..."
h_after, h_left_after, h_right_after = self.restore_RCF_dbg()
print (h_left_after, h_after, h_right_after)
print h_after - h_before
print (h_after.sum() - h_before.sum() + h_left_after - h_left_before
+ h_right_after - h_right_before)
def restore_CF(self, ret_g=False):
if self.symm_gauge:
self.restore_SCF()
else:
#First get G such that r = eye
G = la.cholesky(self.r, lower=True)
G_i = m.invtr(G, lower=True)
self.l = m.mmul(m.H(G), self.l, G)
#Now bring l into diagonal form, trace = 1 (guaranteed by r = eye..?)
ev, EV = la.eigh(self.l)
G = G.dot(EV)
G_i = m.H(EV).dot(G_i)
for s in xrange(self.q):
self.A[s] = m.mmul(G_i, self.A[s], G)
#ev contains the squares of the Schmidt coefficients,
self.S_hc = - np.sum(ev * sp.log2(ev))
self.l = m.simple_diag_matrix(ev, dtype=self.typ)
if self.sanity_checks:
M = np.zeros_like(self.r)
for s in xrange(self.q):
M += m.mmul(self.A[s], m.H(self.A[s]))
self.r = m.mmul(G_i, self.r, m.H(G_i))
if not np.allclose(M, self.r,
rtol=self.itr_rtol*self.check_fac,
atol=self.itr_atol*self.check_fac):
print "Sanity check failed: RestoreRCF, bad M."
print "Off by: " + str(la.norm(M - self.r))
if not np.allclose(self.r, np.eye(self.D),
rtol=self.itr_rtol*self.check_fac,
atol=self.itr_atol*self.check_fac):
print "Sanity check failed: r not identity."
print "Off by: " + str(la.norm(np.eye(self.D) - self.r))
l = self.eps_l(self.l)
r = self.eps_r(self.r)
if not np.allclose(r, self.r,
rtol=self.itr_rtol*self.check_fac,
atol=self.itr_atol*self.check_fac):
print "Sanity check failed: Restore_RCF, bad r!"
print "Off by: " + str(la.norm(r - self.r))
if not np.allclose(l, self.l,
rtol=self.itr_rtol*self.check_fac,
atol=self.itr_atol*self.check_fac):
print "Sanity check failed: Restore_RCF, bad l!"
print "Off by: " + str(la.norm(l - self.l))
self.r = m.eyemat(self.D, dtype=self.typ)
if ret_g:
return G, G_i
else:
return
def calc_BHB(self, x, p, tdvp, tdvp2, prereq,
M_prev=None, y_pi_prev=None, pinv_solver=None):
if pinv_solver is None:
pinv_solver = las.gmres
if self.ham_sites == 3:
V_, Vr_, Vri_, Vri_A_, C_, C_Vri_AA_, C_AAA_r_Ah_Vrih, \
C_AhAhlAA, C_AA_r_Ah_Vrih_, C_AAA_Vrh_, C_Vri_A_r_Ah_, \
C_AhlAA, C_AhlAA_conj, C_AA_Vrh, rhs10 = prereq
else:
C_, C_conj, V_, Vr_, Vri_, C_Vri_A_conj, C_AhlA, C_A_Vrh_, rhs10 = prereq
A = tdvp.A[0]
A_ = tdvp2.A[0]
AA = tdvp.AA[0]
l = tdvp.l[0]
r_ = tdvp2.r[0]
l_sqrt = tdvp.l_sqrt[0]
l_sqrt_i = tdvp.l_sqrt_i[0]
r__sqrt = tdvp2.r_sqrt[0]
r__sqrt_i = tdvp2.r_sqrt_i[0]
K__r = tdvp2.K[0]
K_l = tdvp.K_left[0]
pseudo = tdvp2 is tdvp
B = tdvp2.get_B_from_x(x, tdvp2.Vsh[0], l_sqrt_i, r__sqrt_i)
#Skip zeros due to rank-deficiency
if la.norm(B) == 0:
return sp.zeros_like(x), M_prev, y_pi_prev
if self.sanity_checks:
tst = tm.eps_r_noop(r_, B, A_)
if not la.norm(tst) > self.sanity_tol:
log.warning("Sanity check failed: Gauge-fixing violation! "
+ str(la.norm(tst)))
if self.sanity_checks:
B2 = np.zeros_like(B)
for s in xrange(self.q):
B2[s] = l_sqrt_i.dot(x.dot(Vri_[s]))
if la.norm(B - B2) / la.norm(B) > self.sanity_tol:
log.warning("Sanity Fail in calc_BHB! Bad Vri!")
BA_ = tm.calc_AA(B, A_)
AB = tm.calc_AA(A, B)
if self.ham_sites == 3:
BAA_ = tm.calc_AAA_AA(BA_, A_)
ABA_ = tm.calc_AAA_AA(AB, A_)
AAB = tm.calc_AAA_AA(AA, B)
y = tm.eps_l_noop(l, B, A)
# if pseudo:
# y = y - m.adot(r_, y) * l #should just = y due to gauge-fixing
M = pinv_1mE(y, [A_], [A], l, r_, p=-p, left=True, pseudo=pseudo,
out=M_prev, tol=self.pinv_tol, solver=pinv_solver,
use_CUDA=self.pinv_CUDA, CUDA_use_batch=self.pinv_CUDA_batch,
sanity_checks=self.sanity_checks, sc_data='M')
#print m.adot(r, M)
if self.sanity_checks:
y2 = M - sp.exp(+1.j * p) * tm.eps_l_noop(M, A_, A)
norm = la.norm(y.ravel())
if norm == 0:
norm = 1
tst = la.norm(y - y2) / norm
if tst > self.sanity_tol:
log.warning("Sanity Fail in calc_BHB! Bad M. Off by: %g", tst)
# if pseudo:
# M = M - l * m.adot(r_, M)
Mh = M.conj().T.copy(order='C')
if self.ham_sites == 3:
tmp = BAA_ + sp.exp(+1.j * p) * ABA_ + sp.exp(+2.j * p) * AAB
res = l_sqrt.dot(tm.eps_r_op_3s_C123_AAA456(r_, tmp, C_Vri_AA_)) #1 1D, #3, #3c
else:
tmp = BA_ + sp.exp(+1.j * p) * AB
res = l_sqrt.dot(tm.eps_r_op_2s_AA12_C34(r_, tmp, C_Vri_A_conj)) #1, #3 OK
res += sp.exp(-1.j * p) * l_sqrt_i.dot(Mh.dot(rhs10)) #10
exp = sp.exp
subres = sp.zeros_like(res)
eye = m.eyemat(C_.shape[2], dtype=tdvp.typ)
eye2 = m.eyemat(A.shape[2], dtype=tdvp.typ)
if self.ham_sites == 3:
subres += exp(-2.j * p) * tm.eps_l_noop(Mh, A, C_AAA_r_Ah_Vrih) #12
subres += exp(-3.j * p) * tm.eps_l_op_2s_AA12_C34(Mh, AA, C_AAA_Vrh_) #12b
for s in xrange(self.q):
#subres += exp(-2.j * p) * A[s].conj().T.dot(Mh.dot(C_AAA_r_Ah_Vrih[s])) #12
subres += tm.eps_r_noop(B[s], C_AhAhlAA[s, :], Vr_) #2b
subres += exp(-1.j * p) * tm.eps_l_noop(l.dot(B[s]), A, C_AA_r_Ah_Vrih_[s, :]) #4
subres += A[s].conj().T.dot(l.dot(tm.eps_r_op_2s_AA12_C34(eye2, AB, C_Vri_A_r_Ah_[s, :, :]))) #2 -ive of that it should be....
subres += exp(-1.j * p) * tm.eps_l_op_2s_AA12_C34(eye2, C_AhlAA_conj[s, :, :], BA_).dot(Vr_[s].conj().T) #4b
subres += exp(-2.j * p) * tm.eps_l_op_2s_AA12_C34(l.dot(B[s]), AA, C_AA_Vrh[s, :, :]) #4c
subres += exp(+1.j * p) * tm.eps_r_op_2s_AA12_C34(r_.dot_left(B[s]), C_AhlAA[s, :, :], Vri_A_) #3b
#for t in xrange(self.q):
#subres += (C_AhAhlAA[t, s].dot(B[s]).dot(Vr_[t].conj().T)) #2b
#subres += (exp(-1.j * p) * A[s].conj().T.dot(l.dot(B[t])).dot(C_AA_r_Ah_Vrih_[s, t])) #4
#subres += (exp(-3.j * p) * AA[t, s].conj().T.dot(Mh).dot(C_AAA_Vrh_[t, s])) #12b
#for u in xrange(self.q):
#subres += A[s].conj().T.dot(l.dot(AB[t, u]).dot(C_A_r_Ah_Vrih[s, t, u])) #2 -ive of that it should be....
#subres += (exp(+1.j * p) * C_AhlAA[t, s, s].dot(B[u]).dot(r_.dot(A_[u].conj().T)).dot(Vri_[t].conj().T)) #3b
#subres += (exp(-1.j * p) * C_AhAhlA[s, t, u].dot(BA_[t, u]).dot(Vr_[s].conj().T)) #4b
#subres += (exp(-2.j * p) * AA[t, s].conj().T.dot(l.dot(B[u])).dot(C_AA_Vrh[t, s, u])) #4c
else:
for s in xrange(self.q):
#subres += C_AhlA[s, t].dot(B[s]).dot(Vr_[t].conj().T) #2 OK
subres += tm.eps_r_noop(B[s], C_AhlA[s, :], Vr_) #2
#+ exp(-1.j * p) * A[t].conj().T.dot(l.dot(B[s])).dot(C_A_Vrh_[t, s]) #4 OK with 3
subres += exp(-1.j * p) * tm.eps_l_noop(l.dot(B[s]), A, C_A_Vrh_[s, :]) #4
#+ exp(-2.j * p) * A[s].conj().T.dot(Mh.dot(C_[s, t])).dot(Vr_[t].conj().T)) #12
subres += exp(-2.j * p) * A[s].conj().T.dot(Mh).dot(tm.eps_r_noop(eye, C_[s, :], Vr_)) #12
res += l_sqrt_i.dot(subres)
res += l_sqrt.dot(tm.eps_r_noop(K__r, B, Vri_)) #5
res += l_sqrt_i.dot(K_l.dot(tm.eps_r_noop(r__sqrt, B, V_))) #6
res += sp.exp(-1.j * p) * l_sqrt_i.dot(Mh.dot(tm.eps_r_noop(K__r, A_, Vri_))) #8
y1 = sp.exp(+1.j * p) * tm.eps_r_noop(K__r, B, A_) #7
if self.ham_sites == 3:
tmp = sp.exp(+1.j * p) * BAA_ + sp.exp(+2.j * p) * ABA_ + sp.exp(+3.j * p) * AAB #9, #11, #11b
y = y1 + tm.eps_r_op_3s_C123_AAA456(r_, tmp, C_)
elif self.ham_sites == 2:
tmp = sp.exp(+1.j * p) * BA_ + sp.exp(+2.j * p) * AB #9, #11
y = y1 + tm.eps_r_op_2s_AA12_C34(r_, tmp, C_conj)
if pseudo:
y = y - m.adot(l, y) * r_
y_pi = pinv_1mE(y, [A], [A_], l, r_, p=p, left=False,
pseudo=pseudo, out=y_pi_prev, tol=self.pinv_tol,
solver=pinv_solver, use_CUDA=self.pinv_CUDA,
CUDA_use_batch=self.pinv_CUDA_batch,
sanity_checks=self.sanity_checks, sc_data='y_pi')
#print m.adot(l, y_pi)
if self.sanity_checks:
z = y_pi - sp.exp(+1.j * p) * tm.eps_r_noop(y_pi, A, A_)
tst = la.norm((y - z).ravel()) / la.norm(y.ravel())
if tst > self.sanity_tol:
log.warning("Sanity Fail in calc_BHB! Bad x_pi. Off by: %g", tst)
res += l_sqrt.dot(tm.eps_r_noop(y_pi, A, Vri_))
if self.sanity_checks:
expval = m.adot(x, res) / m.adot(x, x)
#print "expval = " + str(expval)
if expval < -self.sanity_tol:
log.warning("Sanity Fail in calc_BHB! H is not pos. semi-definite (%s)", expval)
if abs(expval.imag) > self.sanity_tol:
log.warning("Sanity Fail in calc_BHB! H is not Hermitian (%s)", expval)
return res, M, y_pi
def restore_RCF(self, ret_g=False, zero_tol=None):
"""Restores right canonical form.
In this form, self.r = sp.eye(self.D) and self.l is diagonal, with
the squared Schmidt coefficients corresponding to the half-chain
decomposition as eigenvalues.
Parameters
----------
ret_g : bool
Whether to return the gauge-transformation matrices used.
Returns
-------
g, g_i : ndarray
Gauge transformation matrix g and its inverse g_i.
"""
if zero_tol is None:
zero_tol = self.zero_tol
#First get G such that r = eye
G, G_i, rank = tm.herm_fac_with_inv(self.r, lower=True, zero_tol=zero_tol,
return_rank=True)
self.l = m.mmul(m.H(G), self.l, G)
#Now bring l into diagonal form, trace = 1 (guaranteed by r = eye..?)
ev, EV = la.eigh(self.l)
G = G.dot(EV)
G_i = m.H(EV).dot(G_i)
for s in xrange(self.q):
self.A[s] = m.mmul(G_i, self.A[s], G)
#ev contains the squares of the Schmidt coefficients,
self.S_hc = - np.sum(ev * sp.log2(ev))
self.l = m.simple_diag_matrix(ev, dtype=self.typ)
r_old = self.r
if rank == self.D:
self.r = m.eyemat(self.D, self.typ)
else:
self.r = sp.zeros((self.D), dtype=self.typ)
self.r[-rank:] = 1
self.r = m.simple_diag_matrix(self.r, dtype=self.typ)
if self.sanity_checks:
r_ = m.mmul(G_i, r_old, m.H(G_i))
if not np.allclose(self.r, r_,
rtol=self.itr_rtol*self.check_fac,
atol=self.itr_atol*self.check_fac):
log.warning("Sanity check failed: RestoreRCF, bad r (bad GT).")
l = tm.eps_l_noop(self.l, self.A, self.A)
r = tm.eps_r_noop(self.r, self.A, self.A)
if not np.allclose(r, self.r,
rtol=self.itr_rtol*self.check_fac,
atol=self.itr_atol*self.check_fac):
log.warning("Sanity check failed: Restore_RCF, r not eigenvector! %s", la.norm(r - self.r))
if not np.allclose(l, self.l,
rtol=self.itr_rtol*self.check_fac,
atol=self.itr_atol*self.check_fac):
log.warning("Sanity check failed: Restore_RCF, l not eigenvector! %s", la.norm(l - self.l))
if ret_g:
return G, G_i
else:
return
def restore_RCF_r(A, r, G_n_i, zero_tol=1E-15, sanity_checks=False, sc_data=''):
"""Transforms a single A[n] to obtain r[n - 1] = eye(D).
Implements the condition for right-orthonormalization from sub-section
3.1, theorem 1 of arXiv:quant-ph/0608197v2.
This function must be called for each n in turn, starting at N + 1,
passing the gauge transformation matrix from the previous step
as an argument.
Finds a G[n-1] such that orthonormalization is fulfilled for n.
If rank-deficiency is encountered, the result fulfills the orthonormality
condition in the occupied subspace with the zeros at the top-left
(for example r = diag([0, 0, 1, 1, 1, 1, 1])).
Parameters
----------
A : ndarray
The parameter tensor for the nth site A[n].
r : ndarray or object with array interface
The matrix r[n].
G_n_i : ndarray
The inverse gauge transform matrix for site n obtained in the previous step (for n + 1).
sanity_checks : bool (False)
Whether to perform additional sanity checks.
zero_tol : float
Tolerance for detecting zeros.
Returns
-------
r_nm1 : ndarray or simple_diag_matrix or eyemat
The new matrix r[n - 1].
G_nm1 : ndarray
The gauge transformation matrix for the site n - 1.
G_n_m1_i : ndarray
The inverse gauge transformation matrix for the site n - 1.
"""
if G_n_i is None:
GGh_n_i = r
else:
GGh_n_i = G_n_i.dot(r.dot(G_n_i.conj().T))
M = eps_r_noop(GGh_n_i, A, A)
X, Xi, new_D = herm_fac_with_inv(M, zero_tol=zero_tol, return_rank=True,
sanity_checks=sanity_checks)
G_nm1 = Xi.conj().T
G_nm1_i = X.conj().T
if G_n_i is None:
G_n_i = G_nm1_i
if sanity_checks:
#GiG may not be equal to eye in the case of rank-deficiency,
#but the rest should lie in the null space of A.
GiG = G_nm1_i.dot(G_nm1)
As = np.sum(A, axis=0)
if not sp.allclose(GiG.dot(As).dot(G_n_i),
As.dot(G_n_i), atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_RCF_r!: Bad GT! %s %s",
la.norm(GiG.dot(As).dot(G_n_i) - As.dot(G_n_i)), sc_data)
for s in xrange(A.shape[0]):
A[s] = G_nm1.dot(A[s]).dot(G_n_i)
if new_D == A.shape[1]:
r_nm1 = mm.eyemat(A.shape[1], A.dtype)
else:
r_nm1 = sp.zeros((A.shape[1]), dtype=A.dtype)
r_nm1[-new_D:] = 1
r_nm1 = mm.simple_diag_matrix(r_nm1, dtype=A.dtype)
if sanity_checks:
r_nm1_ = G_nm1.dot(M).dot(G_nm1.conj().T)
if not sp.allclose(r_nm1_, r_nm1.A, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_RCF_r!: r != g old_r gH! %s %s",
la.norm(r_nm1_ - r_nm1), sc_data)
r_nm1_ = eps_r_noop(r, A, A)
if not sp.allclose(r_nm1_, r_nm1.A, atol=1E-13, rtol=1E-13):
log.warning("Sanity Fail in restore_RCF_r!: r is bad! %s %s",
la.norm(r_nm1_ - r_nm1), sc_data)
return r_nm1, G_nm1, G_nm1_i
def calc_BHB(self,
x,
p,
tdvp,
tdvp2,
prereq,
M_prev=None,
y_pi_prev=None,
pinv_solver=None):
if pinv_solver is None:
pinv_solver = las.gmres
if self.ham_sites == 3:
V_, Vr_, Vri_, Vri_A_, C_, C_Vri_AA_, C_AAA_r_Ah_Vrih, \
C_AhAhlAA, C_AA_r_Ah_Vrih_, C_AAA_Vrh_, C_Vri_A_r_Ah_, \
C_AhlAA, C_AhlAA_conj, C_AA_Vrh, rhs10 = prereq
else:
C_, C_conj, V_, Vr_, Vri_, C_Vri_A_conj, C_AhlA, C_A_Vrh_, rhs10 = prereq
A = tdvp.A[0]
A_ = tdvp2.A[0]
AA = tdvp.AA[0]
l = tdvp.l[0]
r_ = tdvp2.r[0]
l_sqrt = tdvp.l_sqrt[0]
l_sqrt_i = tdvp.l_sqrt_i[0]
r__sqrt = tdvp2.r_sqrt[0]
r__sqrt_i = tdvp2.r_sqrt_i[0]
K__r = tdvp2.K[0]
K_l = tdvp.K_left[0]
pseudo = tdvp2 is tdvp
B = tdvp2.get_B_from_x(x, tdvp2.Vsh[0], l_sqrt_i, r__sqrt_i)
#Skip zeros due to rank-deficiency
if la.norm(B) == 0:
return sp.zeros_like(x), M_prev, y_pi_prev
if self.sanity_checks:
tst = tm.eps_r_noop(r_, B, A_)
if not la.norm(tst) > self.sanity_tol:
log.warning("Sanity check failed: Gauge-fixing violation! " +
str(la.norm(tst)))
if self.sanity_checks:
B2 = np.zeros_like(B)
for s in xrange(self.q):
B2[s] = l_sqrt_i.dot(x.dot(Vri_[s]))
if la.norm(B - B2) / la.norm(B) > self.sanity_tol:
log.warning("Sanity Fail in calc_BHB! Bad Vri!")
BA_ = tm.calc_AA(B, A_)
AB = tm.calc_AA(A, B)
if self.ham_sites == 3:
BAA_ = tm.calc_AAA_AA(BA_, A_)
ABA_ = tm.calc_AAA_AA(AB, A_)
AAB = tm.calc_AAA_AA(AA, B)
y = tm.eps_l_noop(l, B, A)
# if pseudo:
# y = y - m.adot(r_, y) * l #should just = y due to gauge-fixing
M = pinv_1mE(y, [A_], [A],
l,
r_,
p=-p,
left=True,
pseudo=pseudo,
out=M_prev,
tol=self.pinv_tol,
solver=pinv_solver,
use_CUDA=self.pinv_CUDA,
CUDA_use_batch=self.pinv_CUDA_batch,
sanity_checks=self.sanity_checks,
sc_data='M')
#print m.adot(r, M)
if self.sanity_checks:
y2 = M - sp.exp(+1.j * p) * tm.eps_l_noop(M, A_, A)
norm = la.norm(y.ravel())
if norm == 0:
norm = 1
tst = la.norm(y - y2) / norm
if tst > self.sanity_tol:
log.warning("Sanity Fail in calc_BHB! Bad M. Off by: %g", tst)
# if pseudo:
# M = M - l * m.adot(r_, M)
Mh = M.conj().T.copy(order='C')
if self.ham_sites == 3:
tmp = BAA_ + sp.exp(+1.j * p) * ABA_ + sp.exp(+2.j * p) * AAB
res = l_sqrt.dot(tm.eps_r_op_3s_C123_AAA456(
r_, tmp, C_Vri_AA_)) #1 1D, #3, #3c
else:
tmp = BA_ + sp.exp(+1.j * p) * AB
res = l_sqrt.dot(tm.eps_r_op_2s_AA12_C34(r_, tmp,
C_Vri_A_conj)) #1, #3 OK
res += sp.exp(-1.j * p) * l_sqrt_i.dot(Mh.dot(rhs10)) #10
exp = sp.exp
subres = sp.zeros_like(res)
eye = m.eyemat(C_.shape[2], dtype=tdvp.typ)
eye2 = m.eyemat(A.shape[2], dtype=tdvp.typ)
if self.ham_sites == 3:
subres += exp(-2.j * p) * tm.eps_l_noop(Mh, A,
C_AAA_r_Ah_Vrih) #12
subres += exp(-3.j * p) * tm.eps_l_op_2s_AA12_C34(
Mh, AA, C_AAA_Vrh_) #12b
for s in xrange(self.q):
#subres += exp(-2.j * p) * A[s].conj().T.dot(Mh.dot(C_AAA_r_Ah_Vrih[s])) #12
subres += tm.eps_r_noop(B[s], C_AhAhlAA[s, :], Vr_) #2b
subres += exp(-1.j * p) * tm.eps_l_noop(
l.dot(B[s]), A, C_AA_r_Ah_Vrih_[s, :]) #4
subres += A[s].conj().T.dot(
l.dot(
tm.eps_r_op_2s_AA12_C34(eye2, AB, C_Vri_A_r_Ah_[
s, :, :]))) #2 -ive of that it should be....
subres += exp(-1.j * p) * tm.eps_l_op_2s_AA12_C34(
eye2, C_AhlAA_conj[s, :, :], BA_).dot(Vr_[s].conj().T) #4b
subres += exp(-2.j * p) * tm.eps_l_op_2s_AA12_C34(
l.dot(B[s]), AA, C_AA_Vrh[s, :, :]) #4c
subres += exp(+1.j * p) * tm.eps_r_op_2s_AA12_C34(
r_.dot_left(B[s]), C_AhlAA[s, :, :], Vri_A_) #3b
#for t in xrange(self.q):
#subres += (C_AhAhlAA[t, s].dot(B[s]).dot(Vr_[t].conj().T)) #2b
#subres += (exp(-1.j * p) * A[s].conj().T.dot(l.dot(B[t])).dot(C_AA_r_Ah_Vrih_[s, t])) #4
#subres += (exp(-3.j * p) * AA[t, s].conj().T.dot(Mh).dot(C_AAA_Vrh_[t, s])) #12b
#for u in xrange(self.q):
#subres += A[s].conj().T.dot(l.dot(AB[t, u]).dot(C_A_r_Ah_Vrih[s, t, u])) #2 -ive of that it should be....
#subres += (exp(+1.j * p) * C_AhlAA[t, s, s].dot(B[u]).dot(r_.dot(A_[u].conj().T)).dot(Vri_[t].conj().T)) #3b
#subres += (exp(-1.j * p) * C_AhAhlA[s, t, u].dot(BA_[t, u]).dot(Vr_[s].conj().T)) #4b
#subres += (exp(-2.j * p) * AA[t, s].conj().T.dot(l.dot(B[u])).dot(C_AA_Vrh[t, s, u])) #4c
else:
for s in xrange(self.q):
#subres += C_AhlA[s, t].dot(B[s]).dot(Vr_[t].conj().T) #2 OK
subres += tm.eps_r_noop(B[s], C_AhlA[s, :], Vr_) #2
#+ exp(-1.j * p) * A[t].conj().T.dot(l.dot(B[s])).dot(C_A_Vrh_[t, s]) #4 OK with 3
subres += exp(-1.j * p) * tm.eps_l_noop(
l.dot(B[s]), A, C_A_Vrh_[s, :]) #4
#+ exp(-2.j * p) * A[s].conj().T.dot(Mh.dot(C_[s, t])).dot(Vr_[t].conj().T)) #12
subres += exp(-2.j * p) * A[s].conj().T.dot(Mh).dot(
tm.eps_r_noop(eye, C_[s, :], Vr_)) #12
res += l_sqrt_i.dot(subres)
res += l_sqrt.dot(tm.eps_r_noop(K__r, B, Vri_)) #5
res += l_sqrt_i.dot(K_l.dot(tm.eps_r_noop(r__sqrt, B, V_))) #6
res += sp.exp(-1.j * p) * l_sqrt_i.dot(
Mh.dot(tm.eps_r_noop(K__r, A_, Vri_))) #8
y1 = sp.exp(+1.j * p) * tm.eps_r_noop(K__r, B, A_) #7
if self.ham_sites == 3:
tmp = sp.exp(+1.j * p) * BAA_ + sp.exp(+2.j * p) * ABA_ + sp.exp(
+3.j * p) * AAB #9, #11, #11b
y = y1 + tm.eps_r_op_3s_C123_AAA456(r_, tmp, C_)
elif self.ham_sites == 2:
tmp = sp.exp(+1.j * p) * BA_ + sp.exp(+2.j * p) * AB #9, #11
y = y1 + tm.eps_r_op_2s_AA12_C34(r_, tmp, C_conj)
if pseudo:
y = y - m.adot(l, y) * r_
y_pi = pinv_1mE(y, [A], [A_],
l,
r_,
p=p,
left=False,
pseudo=pseudo,
out=y_pi_prev,
tol=self.pinv_tol,
solver=pinv_solver,
use_CUDA=self.pinv_CUDA,
CUDA_use_batch=self.pinv_CUDA_batch,
sanity_checks=self.sanity_checks,
sc_data='y_pi')
#print m.adot(l, y_pi)
if self.sanity_checks:
z = y_pi - sp.exp(+1.j * p) * tm.eps_r_noop(y_pi, A, A_)
tst = la.norm((y - z).ravel()) / la.norm(y.ravel())
if tst > self.sanity_tol:
log.warning("Sanity Fail in calc_BHB! Bad x_pi. Off by: %g",
tst)
res += l_sqrt.dot(tm.eps_r_noop(y_pi, A, Vri_))
if self.sanity_checks:
expval = m.adot(x, res) / m.adot(x, x)
#print "expval = " + str(expval)
if expval < -self.sanity_tol:
log.warning(
"Sanity Fail in calc_BHB! H is not pos. semi-definite (%s)",
expval)
if abs(expval.imag) > self.sanity_tol:
log.warning("Sanity Fail in calc_BHB! H is not Hermitian (%s)",
expval)
return res, M, y_pi