def diagNQt(dmrg, fbmps, fname, debug=False):
t0 = time.time()
nsite = dmrg.nsite
prefixL = fname + 'L_site_'
prefixR = fname + 'R_site_'
# L->R sweeps
mpo_dmrg_init.genBmat(dmrg, fname, -1)
nii = numpy.zeros(nsite)
for isite in range(0, nsite):
fL = h5py.File(prefixL + str(isite - 1), "r")
fR = h5py.File(prefixR + str(isite + 1), "r")
bsite = mpo_dmrg_io.loadSite(fbmps, isite, dmrg.ifQt)
tmpl = fL['mat'].value
tmpr = fR['mat'].value
npmat = mpo_dmrg_opers.genNpMat()
#
# i---*---j
# / | \
# * L *m * R
# \ | /
# a---*---b
#
tmp = numpy.einsum('mn,lnr->lmr', npmat, bsite)
tmp = numpy.einsum('Ll,lmr->Lmr', tmpl, tmp)
tmp = numpy.einsum('lmr,rR->lmR', tmp, tmpr)
nii[isite] = numpy.tensordot(tmp, bsite, axes=([0, 1, 2], [0, 1, 2]))
fL.close()
fR.close()
# Final
print ' sum of nii =', numpy.sum(nii)
print ' nii =', nii
t1 = time.time()
print ' time for diagNQt = %.2f s' % (t1 - t0), ' rank =', dmrg.comm.rank
return nii
def fmpsQtReverse(fmps0, fmps1, status, isym=2):
print('\n[qtensor_api.fmpsQtReverse] status=', status)
nsite = fmps0['nsite'].value
fmps1['nsite'] = nsite
# Check symmetry
lenSym = len(fmps0['qnum0'].value[0])
if lenSym != isym:
print(' error: isym is not consistent!')
print(' qnum0:', fmps0['qnum0'].value[0])
print(' lenSym/isym =', lenSym, isym)
exit()
# Save qnums
for isite in range(nsite + 1):
ql = fmps0['qnum' + str(isite)].value
fmps1['qnum' + str(isite)] = ql
# Cast into numpy tensor
for isite in range(nsite):
qtsite = mpo_dmrg_io.loadSite(fmps0, isite, True)
npsite = qtsite.toDenseTensor(qtsite.idlst)
print(' isite =', isite, ' shape=', npsite.shape)
fmps1['site' + str(isite)] = npsite
return 0
def genCAopsNQt(norder, dmrg, fbmps, fkmps, fname, status, debug=False):
if dmrg.comm.rank == 0:
print '[mpo_dmrg_block.genCAopsNQt] status=', status
print ' fname = ', fname
t0 = time.time()
bnsite = fbmps['nsite'].value
knsite = fkmps['nsite'].value
assert bnsite == knsite
nsite = bnsite
sbas = 2 * nsite
prefix = fname + '_site_'
#
# On-site operators
#
sgnn = numpy.array([1., -1., -1., 1.])
cre = [0] * 2
cre[0] = mpo_dmrg_opers.genElemSpatialMat(0, 0, 1)
cre[1] = mpo_dmrg_opers.genElemSpatialMat(1, 0, 1)
ann = [0] * 2
ann[0] = mpo_dmrg_opers.genElemSpatialMat(0, 0, 0)
ann[1] = mpo_dmrg_opers.genElemSpatialMat(1, 0, 0)
cc2 = cre[0].dot(cre[1])
aa2 = ann[0].dot(ann[1])
ca2 = [cre[i].dot(ann[j]) for i in range(2) for j in range(2)]
ac2 = [ann[i].dot(cre[j]) for i in range(2) for j in range(2)]
#
# L->R sweeps
#
if status == 'L':
mpo_dmrg_init.genBmat(dmrg, fname, -1)
for isite in range(0, nsite):
if debug: print ' isite=', isite, ' of nsite=', nsite
ti = time.time()
f0 = h5py.File(prefix + str(isite - 1), "r")
f1name = prefix + str(isite)
f1 = h5py.File(f1name, "w")
bsite = mpo_dmrg_io.loadSite(fbmps, isite, dmrg.ifQt)
ksite = mpo_dmrg_io.loadSite(fkmps, isite, dmrg.ifQt)
# 0. Qnums
porbs = 2 * isite
nqum = fkmps['qnum' + str(isite)].value[:, 0]
sgnl = numpy.power(-1.0, nqum)
ksite2 = numpy.einsum('l,lnr->lnr', sgnl, ksite)
# 1. Similar to mpo_dmrg_init.genSopsNQt: <li[A]|lj[B]>
oplst = ['mat']
renorm_l1(bsite, ksite, f0, f1, oplst)
# 2. Part-1: <l'n'|op|ln> = <l'|op|l>*<n'|n> if p < 2k
oplst = ['op_C_'+str(p) for p in range(porbs)]\
+ ['op_A_'+str(p) for p in range(porbs)]
renorm_l1(bsite, ksite, f0, f1, oplst)
# Part-2: <l'n'|op|ln> = <l'|l>(-1)^l*<n'|op|n> if p = 2k,2k+1
# <L'|op|L> = A[l'n',L']*<l'|l><n'|op|n>*A[ln,L]
tmp0 = renorm_l2_absorb_lop(bsite, f0['mat'])
for ispin in range(2):
tmp = renorm_l2_transform_nop(tmp0, cre[ispin], ksite2)
f1['op_C_' + str(2 * isite + ispin)] = tmp
tmp = renorm_l2_transform_nop(tmp0, ann[ispin], ksite2)
f1['op_A_' + str(2 * isite + ispin)] = tmp
# 3. Part-1: <l'n'|aa(p<q)|ln> = <l'|apq|l><n'|n> if p,q < 2k
oplst = ['op_CC_'+str(p)+'_'+str(q) for p in range(porbs) for q in range(p+1,porbs)]\
+ ['op_AA_'+str(p)+'_'+str(q) for p in range(porbs) for q in range(p+1,porbs)]
renorm_l1(bsite, ksite, f0, f1, oplst)
# Part-2: <l'|ap|l>*<n'|aq|n> if p < 2k and q in 2k,2k+1
for p in range(porbs):
# CC
tmp0 = renorm_l2_absorb_lop(bsite, f0['op_C_' + str(p)])
for ispin in range(2):
tmp = renorm_l2_transform_nop(tmp0, cre[ispin], ksite2)
f1['op_CC_' + str(p) + '_' + str(2 * isite + ispin)] = tmp
# AA
tmp0 = renorm_l2_absorb_lop(bsite, f0['op_A_' + str(p)])
for ispin in range(2):
tmp = renorm_l2_transform_nop(tmp0, ann[ispin], ksite2)
f1['op_AA_' + str(p) + '_' + str(2 * isite + ispin)] = tmp
# Part-3: <l'|l>*<n'|apq|n> if p,q in 2k,2k+1
# <L'|opq|L> = A[l'n',L']*<l'|l><n'|op|n>*A[ln,L]
tmp0 = renorm_l2_absorb_lop(bsite, f0['mat'])
tmp = renorm_l2_transform_nop(tmp0, cc2, ksite)
f1['op_CC_' + str(2 * isite + 0) + '_' + str(2 * isite + 1)] = tmp
tmp = renorm_l2_transform_nop(tmp0, aa2, ksite)
f1['op_AA_' + str(2 * isite + 0) + '_' + str(2 * isite + 1)] = tmp
# 4. Part-1: <l'n'|cp*aq|ln> = <l'|cp*aq|l><n'|n> if p,q < 2k
oplst = ['op_CA_'+str(p)+'_'+str(q) for p in range(porbs) for q in range(porbs)]\
+ ['op_AC_'+str(p)+'_'+str(q) for p in range(porbs) for q in range(porbs)]
renorm_l1(bsite, ksite, f0, f1, oplst)
# Part-2: cp[l]*aq[n] or cq[n]*ap[l]=-ap[l]*cq[n]
# ap[l]*cq[n] or aq[n]*cp[l]=-cp[l]*aq[n]
# for p < 2*k and q in 2k,2k+1
for p in range(porbs):
# CA
tmp0 = renorm_l2_absorb_lop(bsite, f0['op_C_' + str(p)])
for ispin in range(2):
tmp = renorm_l2_transform_nop(tmp0, ann[ispin], ksite2)
f1['op_CA_' + str(p) + '_' + str(2 * isite + ispin)] = tmp
f1['op_AC_' + str(2 * isite + ispin) + '_' + str(p)] = -tmp
# AC
tmp0 = renorm_l2_absorb_lop(bsite, f0['op_A_' + str(p)])
for ispin in range(2):
tmp = renorm_l2_transform_nop(tmp0, cre[ispin], ksite2)
f1['op_AC_' + str(p) + '_' + str(2 * isite + ispin)] = tmp
f1['op_CA_' + str(2 * isite + ispin) + '_' + str(p)] = -tmp
# Part-3: <l'|l>*<n'|cp*aq|n> if p,q in 2k,2k+1
tmp0 = renorm_l2_absorb_lop(bsite, f0['mat'])
for ispin in range(2):
for jspin in range(2):
tmp = renorm_l2_transform_nop(tmp0, ca2[ispin * 2 + jspin],
ksite)
f1['op_CA_' + str(2 * isite + ispin) + '_' +
str(2 * isite + jspin)] = tmp
tmp = renorm_l2_transform_nop(tmp0, ac2[ispin * 2 + jspin],
ksite)
f1['op_AC_' + str(2 * isite + ispin) + '_' +
str(2 * isite + jspin)] = tmp
# final isite
f0.close()
f1.close()
tf = time.time()
if dmrg.comm.rank == 0:
print ' isite =', os.path.split(
f1name)[-1], ' t = %.2f s' % (tf - ti)
#
# L<-R sweeps: For properties, left canonical form is assumed even for R sweeps!
#
elif status == 'R':
mpo_dmrg_init.genBmat(dmrg, fname, nsite)
for isite in range(nsite - 1, -1, -1):
if debug: print ' isite=', isite, ' of nsite=', nsite
ti = time.time()
f0 = h5py.File(prefix + str(isite + 1), "r")
f1name = prefix + str(isite)
f1 = h5py.File(f1name, "w")
bsite = mpo_dmrg_io.loadSite(fbmps, isite, dmrg.ifQt)
ksite = mpo_dmrg_io.loadSite(fkmps, isite, dmrg.ifQt)
# 0. Qnums
porbs = 2 * (isite + 1)
ksite2 = numpy.einsum('n,lnr->lnr', sgnn, ksite)
# 1. <ri[A]|rj[B]>
oplst = ['mat']
renorm_r1(bsite, ksite, f0, f1, oplst)
# 2. Part-1: <n'r'|op|nr> = <n'|n>(-1)^n*<r'|op|r> if p > 2k
# A[l',n',r']<n'|n>(-1)^n*<r'|op|r>*A[l,n,r]
oplst = ['op_C_'+str(p) for p in range(porbs,sbas)]\
+ ['op_A_'+str(p) for p in range(porbs,sbas)]
renorm_r1(bsite, ksite2, f0, f1, oplst)
# Part-2: <n'r'|op|nr> = <n'|op|n>*<r'|r> if p = 2k,2k+1
# <l'|op|l> = A[l',n'r']*<n'|op|n>*<r'|r>*A[l,nr]
tmp0 = renorm_r2_absorb_rop(ksite, f0['mat'])
for ispin in range(2):
tmp = renorm_r2_transform_nop(tmp0, cre[ispin], bsite)
f1['op_C_' + str(2 * isite + ispin)] = tmp
tmp = renorm_r2_transform_nop(tmp0, ann[ispin], bsite)
f1['op_A_' + str(2 * isite + ispin)] = tmp
# 3. Part-1: <n'r'|aa(p<q)|n'r'> = <n'|n><r'|apq|r> if p,q > 2k
# <l'|aa(p<q)|l> = A[l',n',r']<n'|n><r'|apq|r>A[l,n,r]
oplst = ['op_CC_'+str(p)+'_'+str(q) for p in range(porbs,sbas) for q in range(p+1,porbs)]\
+ ['op_AA_'+str(p)+'_'+str(q) for p in range(porbs,sbas) for q in range(p+1,porbs)]
renorm_r1(bsite, ksite, f0, f1, oplst)
# Part-2: <n'r'|aa(p<q)|n'r'> = <n'|ap|n>*S*<r'|aq|r> if p in 2k,2k+1 and q > 2k
# <l'|aa(p<q)|l> = A[l',n',r']*<n'|ap|n>S*<r'|aq|r>*A[l,n,r]
for p in range(porbs, sbas):
# CC
tmp0 = renorm_r2_absorb_rop(ksite2, f0['op_C_' + str(p)])
for ispin in range(2):
tmp = renorm_r2_transform_nop(tmp0, cre[ispin], bsite)
f1['op_CC_' + str(2 * isite + ispin) + '_' + str(p)] = tmp
# AA
tmp0 = renorm_r2_absorb_rop(ksite2, f0['op_A_' + str(p)])
for ispin in range(2):
tmp = renorm_r2_transform_nop(tmp0, ann[ispin], bsite)
f1['op_AA_' + str(2 * isite + ispin) + '_' + str(p)] = tmp
# Part-3: <n'r'|aa(p<q)|n'r'> = <n'|apq|n>*<r'|r> if p,q in 2k,2k+1
# <l'|aa(p<q)|l> = A[l',n',r]*<n'|apq|n>*<r'|r>*A[l,n,r]
tmp0 = renorm_r2_absorb_rop(ksite, f0['mat'])
tmp = renorm_r2_transform_nop(tmp0, cc2, bsite)
f1['op_CC_' + str(2 * isite + 0) + '_' + str(2 * isite + 1)] = tmp
tmp = renorm_r2_transform_nop(tmp0, aa2, bsite)
f1['op_AA_' + str(2 * isite + 0) + '_' + str(2 * isite + 1)] = tmp
# 4. Part-1: <n'r'|cp*aq|nr> = <n'|n><r'|cp*aq|r> if p,q > 2k
# <l'|cp*aq|l> = A[l',nr']*<r'|cp*aq|r>*A[l,nr]
oplst = ['op_CA_'+str(p)+'_'+str(q) for p in range(porbs,sbas) for q in range(porbs,sbas)]\
+ ['op_AC_'+str(p)+'_'+str(q) for p in range(porbs,sbas) for q in range(porbs,sbas)]
renorm_r1(bsite, ksite, f0, f1, oplst)
# Part-2: <n'r'|cp*aq|nr> = <n'|cp|n>S*<r'|aq|r>
for p in range(porbs, sbas):
# CA
tmp0 = renorm_r2_absorb_rop(ksite2, f0['op_A_' + str(p)])
for ispin in range(2):
tmp = renorm_r2_transform_nop(tmp0, cre[ispin], bsite)
f1['op_CA_' + str(2 * isite + ispin) + '_' + str(p)] = tmp
f1['op_AC_' + str(p) + '_' + str(2 * isite + ispin)] = -tmp
# AA
tmp0 = renorm_r2_absorb_rop(ksite2, f0['op_C_' + str(p)])
for ispin in range(2):
tmp = renorm_r2_transform_nop(tmp0, ann[ispin], bsite)
f1['op_AC_' + str(2 * isite + ispin) + '_' + str(p)] = tmp
f1['op_CA_' + str(p) + '_' + str(2 * isite + ispin)] = -tmp
# Part-3: <n'r'|cp*aq|n'r'> = <n'|cp*aq|n>*<r'|r> if p,q in 2k,2k+1
tmp0 = renorm_r2_absorb_rop(ksite, f0['mat'])
for ispin in range(2):
for jspin in range(2):
tmp = renorm_r2_transform_nop(tmp0, ca2[ispin * 2 + jspin],
bsite)
f1['op_CA_' + str(2 * isite + ispin) + '_' +
str(2 * isite + jspin)] = tmp
tmp = renorm_r2_transform_nop(tmp0, ac2[ispin * 2 + jspin],
bsite)
f1['op_AC_' + str(2 * isite + ispin) + '_' +
str(2 * isite + jspin)] = tmp
# final isite
f0.close()
f1.close()
tf = time.time()
if dmrg.comm.rank == 0:
print ' isite =', os.path.split(
f1name)[-1], ' t = %.2f s' % (tf - ti)
# CHECK
f = h5py.File(f1name, 'r')
rdm1 = numpy.zeros((sbas, sbas))
hdm1 = numpy.zeros((sbas, sbas))
for i in range(sbas):
for j in range(sbas):
rdm1[i, j] = f['op_CA_' + str(i) + '_' + str(j)].value
hdm1[j, i] = f['op_AC_' + str(i) + '_' + str(j)].value
sab = f['mat'].value[0, 0]
#print rdm1+hdm1
print ' ovlap=', sab
print ' P+H-I=', numpy.linalg.norm(rdm1 + hdm1 -
numpy.identity(sbas) * sab)
print ' skewP=', numpy.linalg.norm(rdm1 - rdm1.T)
print ' skewH=', numpy.linalg.norm(hdm1 - hdm1.T)
print ' trace=', numpy.trace(rdm1)
f.close()
t1 = time.time()
dmrg.comm.Barrier()
print ' time for genHops = %.2f s' % (t1 - t0), ' rank =', dmrg.comm.rank
return rdm1
def evalPropsNQt(dmrg,fbmps,fkmps,fop,status,debug=False):
t0 = time.time()
# sites
bnsite = fbmps['nsite'].value
knsite = fkmps['nsite'].value
assert bnsite == knsite
nsite = bnsite
nop = fop['nop'].value
if debug:
print ' nop = ',nop
print ' nsite = ',nsite
# Create directory - maybe we could use dmrg.path+'/tmpdirProps' in future
path = dmrg.path+'/tmpdirProps'
sysutil_io.createDIR(path,debug)
fname = path+'/trop'
prefix = fname+'_site_'
# L->R sweeps
if status == 'L':
mpo_dmrg_init.genBopsNQt(fname,nop,-1)
for isite in range(0,nsite):
if debug: print ' isite=',isite,' of nsite=',nsite
ti = time.time()
f0 = h5py.File(prefix+str(isite-1),"r")
f1name = prefix+str(isite)
f1 = h5py.File(f1name,"w")
bsite = mpo_dmrg_io.loadSite(fbmps,isite,False)
ksite = mpo_dmrg_io.loadSite(fkmps,isite,False)
if isite == nsite-1: exphop = numpy.zeros(nop,dtype=dmrg_dtype)
for iop in range(nop):
if debug: print ' iop=',iop,' of nop=',nop
cop = fop['site'+str(isite)+'/op'+str(iop)].value
tmp = f0['opers'+str(iop)].value
#--- kernel ---
tmp = numpy.tensordot(bsite.conj(),tmp,axes=([0],[1]))
tmp = numpy.tensordot(cop,tmp,axes=([0,2],[2,0]))
tmp = numpy.tensordot(tmp,ksite,axes=([1,3],[1,0]))
#--- kernel ---
f1['opers'+str(iop)] = tmp
# Get the expectation value <psi|Hx|psi> at the boundary
if isite == nsite-1: exphop[iop] = tmp[0,0,0]
f0.close()
f1.close()
# final isite
tf = time.time()
if debug: print ' isite =',os.path.split(f1name)[-1],\
' nop =',nop,' t = %.2f s'%(tf-ti)
elif status == 'R':
mpo_dmrg_init.genBopsNQt(fname,nop,nsite)
for isite in range(nsite-1,-1,-1):
if debug: print ' isite=',isite,' of nsite=',nsite
ti = time.time()
f0 = h5py.File(prefix+str(isite+1),"r")
f1name = prefix+str(isite)
f1 = h5py.File(f1name,"w")
bsite = mpo_dmrg_io.loadSite(fbmps,isite,False)
ksite = mpo_dmrg_io.loadSite(fkmps,isite,False)
if isite == 0: exphop = numpy.zeros(nop,dtype=dmrg_dtype)
for iop in range(nop):
if debug: print ' iop=',iop,' of nop=',nop
cop = fop['site'+str(isite)+'/op'+str(iop)].value
tmp = f0['opers'+str(iop)].value
#--- kernel ---
tmp = numpy.tensordot(bsite.conj(),tmp,axes=([2],[1]))
tmp = numpy.tensordot(cop,tmp,axes=([1,2],[2,1]))
tmp = numpy.tensordot(tmp,ksite,axes=([1,3],[1,2]))
#--- kernel ---
f1['opers'+str(iop)] = tmp
# Get the expectation value <psi|Hx|psi> at the boundary
if isite == 0: exphop[iop] = tmp[0,0,0]
f0.close()
f1.close()
# final isite
tf = time.time()
if debug: print ' isite =',os.path.split(f1name)[-1],\
' nop =',nop,' t = %.2f s'%(tf-ti)
# final
sysutil_io.deleteDIR(path,1,debug)
t1=time.time()
if debug: print ' time for evalProps = %.2f s'%(t1-t0)
return exphop
def evalPropsQt(dmrg,fbmps,fkmps,fop,status,debug=False):
t0 = time.time()
# sites
bnsite = fbmps['nsite'].value
knsite = fkmps['nsite'].value
assert bnsite == knsite
nsite = bnsite
nop = fop['nop'].value
if debug:
print ' nop = ',nop
print ' nsite = ',nsite
# Create directory
path = dmrg.path+'/tmpdirProps'
sysutil_io.createDIR(path,debug)
fname = path+'/trop'
prefix = fname+'_site_'
# L->R sweeps
if status == 'L':
mpo_dmrg_initQt.genBopsQt(dmrg,fname,nop,-1,ifslc=False)
lop = qtensor.qtensor()
cop = qtensor.qtensor()
for isite in range(0,nsite):
if debug: print ' isite=',isite,' of nsite=',nsite
ti = time.time()
f0 = h5py.File(prefix+str(isite-1),"r")
f1name = prefix+str(isite)
f1 = h5py.File(f1name,"w")
bsite = mpo_dmrg_io.loadSite(fbmps,isite,True)
ksite = mpo_dmrg_io.loadSite(fkmps,isite,True)
# Lower the symmetry
if dmrg.ifs2proj:
bsite = bsite.reduceQsymsToN()
ksite = ksite.reduceQsymsToN()
if isite == nsite-1: exphop = numpy.zeros(nop,dtype=dmrg_dtype)
for iop in range(nop):
if debug: print ' iop=',iop,' of nop=',nop
# COP
cop.load(fop,'site'+str(isite)+'/op'+str(iop))
# LOP
lop.load(f0,'opers'+str(iop))
#--- kernel ---
tmp = qtensor.tensordot(bsite,lop,axes=([0],[1]),ifc1=True)
tmp = qtensor.tensordot(cop,tmp,axes=([0,2],[2,0]))
tmp = qtensor.tensordot(tmp,ksite,axes=([1,3],[1,0]))
#--- kernel ---
tmp.dump(f1,'opers'+str(iop))
# Get the expectation value <psi|Hx|psi> at the boundary
if isite == nsite-1: exphop[iop] = tmp.value
f0.close()
f1.close()
# final isite
tf = time.time()
if debug: print ' isite =',os.path.split(f1name)[-1],\
' nop =',nop,' t = %.2f s'%(tf-ti)
elif status == 'R':
mpo_dmrg_initQt.genBopsQt(dmrg,fname,nop,nsite,ifslc=False)
rop = qtensor.qtensor()
cop = qtensor.qtensor()
for isite in range(nsite-1,-1,-1):
if debug: print ' isite=',isite,' of nsite=',nsite
ti = time.time()
f0 = h5py.File(prefix+str(isite+1),"r")
f1name = prefix+str(isite)
f1 = h5py.File(f1name,"w")
bsite = mpo_dmrg_io.loadSite(fbmps,isite,dmrg.ifQt)
ksite = mpo_dmrg_io.loadSite(fkmps,isite,dmrg.ifQt)
# Lower the symmetry
if dmrg.ifs2proj:
bsite = bsite.reduceQsymsToN()
ksite = ksite.reduceQsymsToN()
if isite == 0: exphop = numpy.zeros(nop,dtype=dmrg_dtype)
for iop in range(nop):
if debug: print ' iop=',iop,' of nop=',nop
# COP
cop.load(fop,'site'+str(isite)+'/op'+str(iop))
cop.qsyms[0] = -cop.qsyms[0]
cop.qsyms[1] = -cop.qsyms[1]
cop.status[0] = ~cop.status[0]
cop.status[1] = ~cop.status[1]
# ROP
rop.load(f0,'opers'+str(iop))
#--- kernel ---
tmp = qtensor.tensordot(bsite,rop,axes=([2],[1]),ifc1=True)
tmp = qtensor.tensordot(cop,tmp,axes=([1,2],[2,1]))
tmp = qtensor.tensordot(tmp,ksite,axes=([1,3],[1,2]))
#--- kernel ---
tmp.dump(f1,'opers'+str(iop))
# Get the expectation value <psi|Hx|psi> at the boundary
if isite == 0: exphop[iop] = tmp.value
f0.close()
f1.close()
# final isite
tf = time.time()
if debug: print ' isite =',os.path.split(f1name)[-1],\
' nop =',nop,' t = %.2f s'%(tf-ti)
# final
sysutil_io.deleteDIR(path,1,debug)
t1=time.time()
if debug: print ' time for evalProps = %.2f s'%(t1-t0)
return exphop
def left_sweep_projection(flmps0,flmps1,qtarget,thresh,Dcut,debug,\
ifBlockSingletEmbedding=False,\
ifBlockSymScreen=False,\
ifpermute=False):
nsite,ne,ms,sval = qtarget
print '\n[mpo_dmrg_samps.left_sweep_projection] (nsite,ne,ms,sval)=',(nsite,ne,ms,sval),\
'ifBlockSE=',ifBlockSingletEmbedding
flmps1['nsite'] = nsite
# Reduced qnums - the basis states are ordered to maximize the efficiency.
qnumsN = numpy.array([[0.,0.,1.],[1.,0.5,1.],[2.,0.,1.]])
qnums1 = [None]*(nsite+1)
# Do not use singlet embedding for the first purification sweep,
# otherwise, it will mess up with other spins.
if ifBlockSingletEmbedding == False:
qnums1[0] = numpy.array([[0.,0.,1.]])
wmat = numpy.identity(1)
# Quantum numbers
ne_eff = ne
sval_eff = sval
ms_eff = ms
else:
qnums1[0] = numpy.array([[2*sval,sval,1.]]) # (N,S)=(2*S,S)
ndeg = int(2*sval+1)
wmat = numpy.zeros((ndeg,1))
# Coupled to a noninteracting state |S(-M)>
# to create a broken symetry state |S(-M)>*|SM>
# which has the singlet component |00>/sqrt(2*S+1).
im = int(-ms+sval)
wmat[im] = 1.0
# Quantum numbers
ne_eff = ne + 2.0*sval
sval_eff = 0.0
ms_eff = 0.0
# Start conversion for the following sites
for isite in range(nsite):
site0 = mpo_dmrg_io.loadSite(flmps0,isite,False)
# Expand |M> basis to |SM> basis
wA0 = numpy.tensordot(wmat,site0,axes=([1],[0])) # Ll,lNr->LNr
# Transform to combined basis
if ifpermute and ifBlockSingletEmbedding and isite==0:
wA0 = wA0.transpose(1,0,2)
sgn = numpy.array([1.,(-1.0)**(int(2*sval)),(-1.0)**(int(2*sval)),1.])
wA0 = numpy.einsum('n,nvr->nvr',sgn,wA0)
qnumsL,wA1 = util_tensor.spinCouple(wA0,qnumsN,qnums1[isite])
else:
qnumsL,wA1 = util_tensor.spinCouple(wA0,qnums1[isite],qnumsN)
# Quasi-RDM (reduced): each dim is {[(SaSb)S,na*nb]}
classes,qrdmL = util_tensor.quasiRDM(wA1,qnumsL)
if debug: print 'trace=',numpy.trace(qrdmL),qrdmL.shape,len(classes)
# Decimation: [(SaSb)S,na*nb]=>[S,r] for all possible Sa,Sb
# Therefore, rotL is a matrix with dimensions [(SaSb)S,na*nb]*[S,r]!
if ifBlockSingletEmbedding and isite==0:
dwts,qred,rotL,sigs = mpo_dmrg_qparser.rdm_blkdiag(qrdmL,classes,-1.e-10,-1,debug)
else:
dwts,qred,rotL,sigs = mpo_dmrg_qparser.rdm_blkdiag(qrdmL,classes,thresh,Dcut,debug)
#
# | (0) w[i-1] = <l[i-1]|m[i-1]>: expansion coeff of |l(NM)> to |m(NSM)>
# |-----|------| (1) update formula for w[i]
# | L | (2) L[i] - isometry
# | | | (3) L[i]*t[CG] - new site A[i]
# | t[CG] |
# | / \ | |
# | w---A[i]---A[i+1]---
# |------------|
#
# Screen
qnumsl,rotL = util_spinsym.symScreen(isite,nsite,rotL,qred,sigs,ne_eff,sval_eff,debug,\
ifBlockSymScreen=ifBlockSymScreen)
if ifpermute and ifBlockSingletEmbedding and isite==0:
# A[lnr]
site1 = util_tensor.expandRotL(rotL,qnumsN,qnums1[isite],qnumsL,qnumsl)
# srotR = rotL^\dagger * wA
srotR = numpy.tensordot(site1,wA0,axes=([0,1],[0,1])) # LNR,LNr->Rr
site1 = site1.transpose(1,0,2)
else:
# A[lnr]
site1 = util_tensor.expandRotL(rotL,qnums1[isite],qnumsN,qnumsL,qnumsl)
# srotR = rotL^\dagger * wA
srotR = numpy.tensordot(site1,wA0,axes=([0,1],[0,1])) # LNR,LNr->Rr
# Print:
print ' ---> isite=',isite,'site0=',site0.shape,'rotL=',rotL.shape,\
'site1=',site1.shape #,'srotR=',srotR.shape
print
# Check left canonical form
if debug:
tmp = numpy.tensordot(site1,site1,axes=([0,1],[0,1])) # lna,lnb->ab
d = tmp.shape[0]
diff = numpy.linalg.norm(tmp-numpy.identity(d))
print ' diff=',diff
assert diff < 1.e-10
# Save
if isite < nsite-1:
wmat = srotR.copy()
qnums1[isite+1] = qnumsl.copy()
flmps1.create_dataset('rotL'+str(isite),data=rotL ,compression='lzf')
flmps1.create_dataset('site'+str(isite),data=site1,compression='lzf')
else:
# Special treatment for the last site by invoking symmetry selection!
info,qnumsl,rotL,site1,wt = util_tensor.lastSite(rotL,site1,srotR,qnumsl,ne_eff,ms_eff,sval_eff)
if info:
qnums1[nsite] = qnumsl.copy()
flmps1.create_dataset('rotL'+str(isite),data=rotL ,compression='lzf')
flmps1.create_dataset('site'+str(isite),data=site1,compression='lzf')
# Dump on flmps1
if info:
print '\nfinalize left_sweep ...'
qnumsm = [None]*(nsite+1)
for isite in range(nsite):
qnumsm[isite] = util_spinsym.expandSM(qnums1[isite])
# Left case
qnumsm[nsite] = numpy.array([[ne,ms]])
# DUMP qnums
for isite in range(nsite+1):
flmps1['qnum'+str(isite)] = qnumsm[isite]
flmps1['qnumNS'+str(isite)] = qnums1[isite]
# Check
for isite in range(nsite+1):
dimr = util_spinsym.dim_red(qnums1[isite])
print ' ibond/dim(NS)/dim(NSM)=',isite,dimr,len(qnumsm[isite])
return wt
def right_sweep_projection(flmps0,flmps1,qtarget,thresh,Dcut,debug,\
ifBlockSingletEmbedding=False):
nsite,ne,ms,sval = qtarget
print '\n[mpo_dmrg_samps.right_sweep_projection] (nsite,,ne,ms,sval)=',(nsite,ne,ms,sval)
flmps1['nsite'] = nsite
# Reduced qnums - the basis states are ordered to maximize the efficiency.
qnumsN = numpy.array([[0.,0.,1.],[1.,0.5,1.],[2.,0.,1.]])
qnums1 = [None]*(nsite+1)
# This works perfectly.
qnums1[nsite] = numpy.array([[0.,0.,1.]])
wmat = numpy.identity(1)
for isite in range(nsite-1,-1,-1):
site0 = mpo_dmrg_io.loadSite(flmps0,isite,False)
# *** Change the direction for combinations
site0 = numpy.einsum('lnr->rnl',site0)
# Expand |M> basis to |SM> basis
wA0 = numpy.tensordot(wmat,site0,axes=([1],[0])) # Ll,lNr->LNr
# Transform to combined basis
qnumsL,wA1 = util_tensor.spinCouple(wA0,qnums1[isite+1],qnumsN)
# Quasi-RDM (reduced): each dim is {[(SaSb)S,na*nb]}
classes,qrdmL = util_tensor.quasiRDM(wA1,qnumsL)
if debug: print 'trace=',numpy.trace(qrdmL),qrdmL.shape,len(classes)
# Decimation: [(SaSb)S,na*nb]=>[S,r] for all possible Sa,Sb
# Therefore, rotL is a matrix with dimensions [(SaSb)S,na*nb]*[S,r]!
dwts,qred,rotL,sigs = mpo_dmrg_qparser.rdm_blkdiag(qrdmL,classes,thresh,Dcut,debug)
#
# | (0) w[i-1] = <l[i-1]|m[i-1]>: expansion coeff of |l(NM)> to |m(NSM)>
# |-----|------| (1) update formula for w[i]
# | L | (2) L[i] - isometry
# | | | (3) L[i]*t[CG] - new site A[i]
# | t[CG] |
# | / \ | |
# | w---A[i]---A[i+1]---
# |------------|
#
# Screen
qnumsl,rotL = util_spinsym.symScreen(isite,nsite,rotL,qred,sigs,ne,sval,debug,status='R')
# A[lnr]
site1 = util_tensor.expandRotL(rotL,qnums1[isite+1],qnumsN,qnumsL,qnumsl)
# srotR = rotL^\dagger * wA
srotR = numpy.tensordot(site1,wA0,axes=([0,1],[0,1])) # LNR,LNr->Rr
# Print:
print ' ---> isite=',isite,'site0=',site0.shape,'rotL=',rotL.shape,\
'site1=',site1.shape #,'srotR=',srotR.shape
print
# Check left canonical form
if debug:
tmp = numpy.tensordot(site1,site1,axes=([0,1],[0,1])) # lna,lnb->ab
d = tmp.shape[0]
diff = numpy.linalg.norm(tmp-numpy.identity(d))
print ' diff=',diff
assert diff < 1.e-10
# Save
if isite > 0:
wmat = srotR.copy()
qnums1[isite] = qnumsl.copy()
flmps1.create_dataset('rotL'+str(isite),data=rotL ,compression='lzf')
# *** Change the direction back [Right canonical form]
site1 = numpy.einsum('rnl->lnr',site1)
flmps1.create_dataset('site'+str(isite),data=site1,compression='lzf')
else:
# In case of singlet embedding, the in bond of the first site
# is expanded in the subroutine expandRotL in the left sweep for nonsinglet state.
if ifBlockSingletEmbedding and abs(sval)>1.e-10:
im = int(ms+sval)
srotR = srotR[:,im].reshape(srotR.shape[0],1)
# Special treatment for the last site by invoking symmetry selection!
info,qnumsl,rotL,site1,wt = util_tensor.lastSite(rotL,site1,srotR,qnumsl,ne,ms,sval)
if info:
qnums1[0] = qnumsl.copy()
flmps1.create_dataset('rotL'+str(isite),data=rotL ,compression='lzf')
site1 = numpy.einsum('rnl->lnr',site1)
flmps1.create_dataset('site'+str(isite),data=site1,compression='lzf')
# Dump on flmps1
if info:
print '\nfinalize right_sweep ...'
qnumsm = [None]*(nsite+1)
for isite in range(1,nsite+1):
qnumsm[isite] = util_spinsym.expandSM(qnums1[isite])
# Right case
qnumsm[0] = numpy.array([[ne,ms]])
# DUMP qnums
for isite in range(nsite+1):
flmps1['qnum'+str(isite)] = qnumsm[isite]
flmps1['qnumNS'+str(isite)] = qnums1[isite]
# Check
for isite in range(nsite+1):
dimr = util_spinsym.dim_red(qnums1[isite])
print ' ibond/dim(NS)/dim(NSM)=',isite,dimr,len(qnumsm[isite])
return wt