def detToMPS(vmat1):
print '\n[detToMPS]'
nb, nelec = vmat1.shape
civec2 = numpy.zeros(misc.binomial(nb, nelec))
for strAB in itools.combinations(range(nb), nelec):
addr = tensorRep.str2addr_o1(nb, nelec, tensorRep.string2bit(strAB))
civec2[addr] = numpy.linalg.det(vmat1[list(strAB), :])
# Fock-space representation
citensor = tensorRep.toONtensor(nb, nelec, civec2)
# ToMPS format
mps = tensorDecomp.toMPS(citensor, [2] * nb, 1.e-14, plot=False)
#
# It is important to realize that in toONtensor, the ordering of
# orbitals is actually [k,...,2,1] while in our case, we need
# [1,2,..,k]. So a reverse procedure is need to reverse the MPS.
#
mps = mpslib.mps_reverse(mps)
bdim0 = mpslib.mps_bdim(mps)
mpslib.mps_compress(mps)
bdim1 = mpslib.mps_bdim(mps)
return mps
def bdim(self):
tmp = self.torank2()
bdim = mpslib.mps_bdim(tmp)
return bdim
def testDet(nb=12, nelec=6):
import jacobi
print '\n[testDet]'
# Init
numpy.random.seed(2)
h = numpy.random.uniform(-1, 1, nb * nb)
h = h.reshape(nb, nb)
h = 0.5 * (h + h.T)
e1, v1, givens = jacobi.jacobi(h, ifswap=False)
vmat1 = v1[:, :nelec].copy()
mps = detToMPS(vmat1)
bdim0 = mpslib.mps_bdim(mps)
rdm1 = makeRDM1(mps)
diff = numpy.linalg.norm(rdm1 - vmat1.dot(vmat1.T))
print 'RDMdiff=', diff
if diff > 1.e-10: exit()
#-----------------------------------------------------#
# Try to convert MPS(in AO basis) to MPS(in MO basis) #
# by applying the unitary transformation gates. #
#-----------------------------------------------------#
ngivens = len(givens)
mps1 = copy.deepcopy(mps)
for idx, rot in enumerate(givens):
k, l, arg = rot
if abs(arg) < 1.e-10: continue
print '>>> idx=', idx, '/', ngivens, ' arg=', arg, math.cos(
arg), math.sin(arg)
umpo = genU1mpo(nb, k, l, -arg)
mps1 = copy.deepcopy(umpo.dot(mps1))
print 'mps.bdim = ', mpslib.mps_bdim(mps1)
mpslib.mps_compress(mps1)
# Print
bdim0 = mpslib.mps_bdim(mps)
bdim1 = mpslib.mps_bdim(mps1)
print 'bdim0', bdim0
print 'bdim1', bdim1
# Comparison
dmps = mpslib.detmps(nb, nelec)
rr = mpslib.mps_diff(dmps, mps1, iprt=1)
print 'diff=', rr
nmpo = occmpo(nb)
nelec1 = mpslib.mps_dot(dmps, nmpo.dot(dmps))
nelec2 = mpslib.mps_dot(mps1, nmpo.dot(mps1))
print 'Check nelec:'
print 'nelec =', nelec
print 'nelec1=', nelec1
print 'nelec2=', nelec2
#
# bdim0 [2, 4, 8, 16, 32, 64, 128, 256, 128, 64, 32, 16, 8, 4, 2]
# bdim1 [2, 3, 3, 3, 3, 3, 4, 4, 4, 3, 2, 2, 2, 1, 1]
# [mps_diff]
# rr=0.00000e+00
# pp=1.00000
# pq=1.00000
# qp=1.00000
# qq=1.00000
# diff= 0.0
# Check nelec:
# nelec = 8
# nelec1= 8.0
# nelec2= 8.00000000001
#
return 0