def renormNQt_S0I(dmrg,isite,ncsite,flst,flstN,site,status):
if status == 'L':
# Excited states
if dmrg.comm.rank == 0 and dmrg.ifex:
for iref in range(dmrg.nref):
fket = dmrg.wfex[iref]
ksite = mpo_dmrg_io.loadSite(fket,isite,dmrg.ifQt)
if not dmrg.ifs2proj:
fL = flst[1][2*iref]
fN = flstN[1][iref]
# SOP
tmp = fL['mat'].value
tmp = numpy.tensordot(site.conj(),tmp,axes=([0],[0]))
tmp = numpy.tensordot(tmp,ksite,axes=([0,2],[1,0]))
fN['mat'] = tmp
# POP
else:
fLp = flst[1][2*iref]
fNp = flstN[1][iref]
nop = dmrg.npts
for iop in range(nop):
cop = dmrg.fpop['op'+str(iop)].value
lop = fLp['opers'+str(iop)].value
tmp = numpy.tensordot(site.conj(),lop,axes=([0],[1]))
tmp = numpy.tensordot(cop,tmp,axes=([0,2],[2,0]))
tmp = numpy.tensordot(tmp,ksite,axes=([1,3],[1,0]))
fNp['opers'+str(iop)] = tmp
elif status == 'R':
jsite = isite+ncsite-1
# Excited states
if dmrg.comm.rank == 0 and dmrg.ifex:
for iref in range(dmrg.nref):
fket = dmrg.wfex[iref]
ksite = mpo_dmrg_io.loadSite(fket,jsite,dmrg.ifQt)
if not dmrg.ifs2proj:
fR = flst[1][2*iref+1]
fN = flstN[1][iref]
# SOP
tmp = fR['mat'].value
tmp = numpy.tensordot(site.conj(),tmp,axes=([2],[0]))
tmp = numpy.tensordot(tmp,ksite,axes=([1,2],[1,2]))
fN['mat'] = tmp
# POP
else:
fRp = flst[1][2*iref+1]
fNp = flstN[1][iref]
nop = dmrg.npts
for iop in range(nop):
cop = dmrg.fpop['op'+str(iop)].value
rop = fRp['opers'+str(iop)].value
tmp = numpy.tensordot(site.conj(),rop,axes=([2],[1]))
tmp = numpy.tensordot(cop,tmp,axes=([1,2],[2,1]))
tmp = numpy.tensordot(tmp,ksite,axes=([1,3],[1,2]))
fNp['opers'+str(iop)] = tmp
return 0
def PBasPopsNQt(info,ndim0,prjmap,nref):
dmrg,isite,ncsite,flst,status,ifsym = info
ldim,cdim,rdim,ndim = dmrg.dims
vt = numpy.zeros((nref,ndim0),dtype=dmrg_dtype)
nop = dmrg.npts
if ncsite == 1:
for iref in range(nref):
fLp = flst[1][2*iref]
fRp = flst[1][2*iref+1]
fket = dmrg.wfex[iref]
vtensor = mpo_dmrg_io.loadSite(fket,isite,dmrg.ifQt)
# Loop over operators
for iop in range(nop):
# / | \
# L *== W[p] ==* R
# \ | /
# ----*----
# Ket
cop = dmrg.fpop['op'+str(iop)].value
lop = fLp['opers'+str(iop)].value
rop = fRp['opers'+str(iop)].value
tmp = numpy.tensordot(lop,vtensor,axes=([2],[0])) # L[pia]*B[anb]=>T[pinb]
tmp = numpy.tensordot(tmp,cop,axes=([0,2],[0,3])) # T[pinb]*W[pqmn]=>T[ibqm]
tmp = numpy.tensordot(tmp,rop,axes=([1,2],[2,0])) # T[ibqm]*R[qjb]=>T[imj]
vt[iref] += dmrg.qwts[iop]*tmp.reshape(ndim)[prjmap]
elif ncsite == 2:
assert cdim == 4*4
for iref in range(nref):
fLp = flst[1][2*iref]
fRp = flst[1][2*iref+1]
fket = dmrg.wfex[iref]
ksite1 = mpo_dmrg_io.loadSite(fket,isite,dmrg.ifQt)
ksite2 = mpo_dmrg_io.loadSite(fket,isite+1,dmrg.ifQt)
vtensor = numpy.tensordot(ksite1,ksite2,axes=([2],[0]))
# Loop over operators
for iop in range(nop):
cop = dmrg.fpop['op'+str(iop)].value
lop = fLp['opers'+str(iop)].value
rop = fRp['opers'+str(iop)].value
tmp = numpy.tensordot(lop,vtensor,axes=([2],[0])) # L[pia]*B[anmb]=>T[pinmb] (a)
tmp = numpy.tensordot(tmp,cop,axes=([0,2],[0,3])) # T[pinmb]*W[pqen]=>T[imbqe] (p,n)
tmp = numpy.tensordot(tmp,cop,axes=([1,3],[3,0])) # T[imbqe]*W[qrfm]=>T[iberf] (m,q)
tmp = numpy.tensordot(tmp,rop,axes=([1,3],[2,0])) # T[iberf]*R[rjb]=>T[iefj] (b,r)
vt[iref] += dmrg.qwts[iop]*tmp.reshape(ndim)[prjmap]
return vt
def renormNQt_H0I(dmrg,isite,ncsite,flst,flstN,site,status,iHd=0,thresh=1.e-12):
nop = dmrg.fhop['nops'].value
if status == 'L':
# Hamiltoinan operators for PT.
if dmrg.ifpt:
for iref in range(dmrg.nref):
if iHd == 0:
if abs(dmrg.coef[iref])<thresh: continue
fL = flst[2][2*iref]
fN = flstN[2][iref]
elif iHd == 1:
fL = flst[3][2*iref]
fN = flstN[3][iref]
fket = dmrg.wfex[iref]
ksite = mpo_dmrg_io.loadSite(fket,isite,dmrg.ifQt)
for iop in range(nop):
cop = dmrg.fhop['site'+str(isite)+'/op'+str(iop)].value
lop = fL['opers'+str(iop)].value
tmp = numpy.tensordot(site.conj(),lop,axes=([0],[1]))
tmp = numpy.tensordot(cop,tmp,axes=([0,2],[2,0]))
tmp = numpy.tensordot(tmp,ksite,axes=([1,3],[1,0]))
fN['opers'+str(iop)] = tmp
elif status == 'R':
jsite = isite+ncsite-1
# Hamiltoinan operators for PT.
if dmrg.ifpt:
for iref in range(dmrg.nref):
if iHd == 0:
if abs(dmrg.coef[iref])<thresh: continue
fR = flst[2][2*iref+1]
fN = flstN[2][iref]
elif iHd == 1:
fR = flst[3][2*iref+1]
fN = flstN[3][iref]
fket = dmrg.wfex[iref]
ksite = mpo_dmrg_io.loadSite(fket,jsite,dmrg.ifQt)
for iop in range(nop):
cop = dmrg.fhop['site'+str(jsite)+'/op'+str(iop)].value
rop = fR['opers'+str(iop)].value
tmp = numpy.tensordot(site.conj(),rop,axes=([2],[1]))
tmp = numpy.tensordot(cop,tmp,axes=([1,2],[2,1]))
tmp = numpy.tensordot(tmp,ksite,axes=([1,3],[1,2]))
fN['opers'+str(iop)] = tmp
return 0
def PBasSopsNQt(info,ndim0,prjmap,nref):
dmrg,isite,ncsite,flst,status,ifsym = info
ldim,cdim,rdim,ndim = dmrg.dims
vt = numpy.zeros((nref,ndim0),dtype=dmrg_dtype)
if ncsite == 1:
for iref in range(nref):
fL = flst[1][2*iref]
fR = flst[1][2*iref+1]
lop = fL['mat'].value
rop = fR['mat'].value
fket = dmrg.wfex[iref]
ksite1 = mpo_dmrg_io.loadSite(fket,isite,dmrg.ifQt)
# L[u1,b]*A[b,n,c]*R[u2,c] = vec[u1,n,u2]
tmp1 = numpy.tensordot(lop,ksite1,axes=([1],[0])) # LA[u1,n,c]
tmp = numpy.tensordot(tmp1,rop,axes=([2],[1])) # LAR[u1,n,u2]
vt[iref] = tmp.reshape(ndim)[prjmap]
elif ncsite == 2:
assert cdim == 4*4
for iref in range(nref):
fL = flst[1][2*iref]
fR = flst[1][2*iref+1]
lop = fL['mat'].value
rop = fR['mat'].value
fket = dmrg.wfex[iref]
ksite1 = mpo_dmrg_io.loadSite(fket,isite,dmrg.ifQt)
ksite2 = mpo_dmrg_io.loadSite(fket,isite+1,dmrg.ifQt)
# L[u1,b]*A[b,n,c]*B[c,m,d]*R[u2,d] = vec[u1,n,m,u2]
tmp1 = numpy.tensordot(lop,ksite1,axes=([1],[0])) # LA[u1,n,c]
tmp2 = numpy.tensordot(ksite2,rop,axes=([2],[1])) # BR[c,m,u2]
tmp = numpy.tensordot(tmp1,tmp2,axes=([2],[0])) # LABR[u1,n,m,u2]
vt[iref] = tmp.reshape(ndim)[prjmap]
return vt
def genGuess(dmrg,isite,ncsite,actlst,civecs,srotR,status):
if ncsite == 2:
# R: --**, -**=, **==
if status == 'R':
# Boundary case - simply copy for the left sweep
if isite == actlst[-1]:
dmrg.psi0 = civecs.copy()
elif 'site'+str(isite-1) in dmrg.flmps:
for ieig in range(dmrg.neig):
# Move (L*Vs)*U
#tmp = numpy.einsum('abc,cde->abde',dmrg.lmps[isite-1],srotR[ieig])
tmp = mpo_dmrg_io.loadSite(dmrg.flmps,isite-1,dmrg.ifQt)
if dmrg.ifQt: tmp = tmp.toDenseTensor(tmp.idlst)
tmp = numpy.tensordot(tmp,srotR[ieig],axes=([2],[0]))
s = numpy.prod(tmp.shape)
if ieig == 0: dmrg.psi0 = numpy.zeros((dmrg.neig,s),dtype=dmrg_dtype)
dmrg.psi0[ieig] = tmp.reshape(s).copy()
# L: **--, =**-, ==**
elif status == 'L':
if isite == actlst[-1]:
dmrg.psi0 = civecs.copy()
elif 'site'+str(isite+2) in dmrg.frmps:
for ieig in range(dmrg.neig):
# Move U*(sV*R)
#tmp = numpy.einsum('abc,cde->abde',srotR[ieig],dmrg.rmps[isite+2])
tmp = mpo_dmrg_io.loadSite(dmrg.frmps,isite+2,dmrg.ifQt)
if dmrg.ifQt: tmp = tmp.toDenseTensor(tmp.idlst)
tmp = numpy.tensordot(srotR[ieig],tmp,axes=([2],[0]))
s = numpy.prod(tmp.shape)
if ieig == 0: dmrg.psi0 = numpy.zeros((dmrg.neig,s),dtype=dmrg_dtype)
dmrg.psi0[ieig] = tmp.reshape(s).copy()
elif ncsite == 1:
# R: ---*, --*=, -*==, *===
if status == 'R':
# Boundary case
if isite == actlst[-1]:
dmrg.psi0 = civecs.copy()
elif 'site'+str(isite-1) in dmrg.flmps:
for ieig in range(dmrg.neig):
# Move (L*Vs)*U
#tmp = numpy.einsum('abc,cde->abde',dmrg.lmps[isite-1],srotR[ieig])
tmp = mpo_dmrg_io.loadSite(dmrg.flmps,isite-1,dmrg.ifQt)
if dmrg.ifQt: tmp = tmp.toDenseTensor(tmp.idlst)
tmp = numpy.tensordot(tmp,srotR[ieig],axes=([2],[0]))
s = numpy.prod(tmp.shape)
if ieig == 0: dmrg.psi0 = numpy.zeros((dmrg.neig,s),dtype=dmrg_dtype)
dmrg.psi0[ieig] = tmp.reshape(s).copy()
# L: *---, =*--, ==*-, ===*
elif status == 'L':
if isite == actlst[-1]:
dmrg.psi0 = civecs.copy()
elif 'site'+str(isite+1) in dmrg.frmps:
for ieig in range(dmrg.neig):
# Move U*(sV*R)
#tmp = numpy.einsum('abc,cde->abde',srotR[ieig],dmrg.rmps[isite+1])
tmp = mpo_dmrg_io.loadSite(dmrg.frmps,isite+1,dmrg.ifQt)
if dmrg.ifQt: tmp = tmp.toDenseTensor(tmp.idlst)
tmp = numpy.tensordot(srotR[ieig],tmp,axes=([2],[0]))
s = numpy.prod(tmp.shape)
if ieig == 0: dmrg.psi0 = numpy.zeros((dmrg.neig,s),dtype=dmrg_dtype)
dmrg.psi0[ieig] = tmp.reshape(s).copy()
return 0
def BVecNQt(info,ndim0,prjmap,iHd,thresh=1.e-12):
dmrg,isite,ncsite,flst,status,ifsym = info
ldim,cdim,rdim,ndim = dmrg.dims
nop = dmrg.nops
if iHd == 0:
bvec = numpy.zeros(ndim0,dtype=dmrg_dtype)
elif iHd == 1:
bvec = numpy.zeros((dmrg.nref,ndim0),dtype=dmrg_dtype)
if ncsite == 1:
for iref in range(dmrg.nref):
if iHd == 0:
if abs(dmrg.coef[iref])<thresh: continue
fL = flst[2][2*iref]
fR = flst[2][2*iref+1]
elif iHd == 1:
fL = flst[3][2*iref]
fR = flst[3][2*iref+1]
fket = dmrg.wfex[iref]
qvec = mpo_dmrg_io.loadSite(fket,isite,dmrg.ifQt)
hvec = numpy.zeros((ldim,cdim,rdim),dtype=dmrg_dtype)
# Loop over operators
for iop in range(nop):
porb,ipop = dmrg.opers[iop]
cop = dmrg.fhop['site'+str(isite)+'/op'+str(iop)].value
# lop[a,bdim1,kdim1]*cop[a,b,ndim,ndim']*rop[b,bdim2,kdim2]
lop = fL['opers'+str(iop)].value
rop = fR['opers'+str(iop)].value
tmp = numpy.tensordot(lop,qvec,axes=([2],[0])) # L[pia]*B[anb]=>T[pinb]
tmp = numpy.tensordot(tmp,cop,axes=([0,2],[0,3])) # T[pinb]*W[pqmn]=>T[ibqm]
tmp = numpy.tensordot(tmp,rop,axes=([1,2],[2,0])) # T[ibqm]*R[qjb]=>T[imj]
hvec += dmrg.hpwts[iop]*tmp
if iHd == 0:
bvec += hvec.reshape(ndim)[prjmap]*dmrg.coef[iref]
elif iHd == 1:
bvec[iref] = hvec.reshape(ndim)[prjmap]
elif ncsite == 2:
jsite = isite+1
assert cdim == 4*4
for iref in range(dmrg.nref):
if iHd == 0:
if abs(dmrg.coef[iref])<thresh: continue
fL = flst[2][2*iref]
fR = flst[2][2*iref+1]
elif iHd == 1:
fL = flst[3][2*iref]
fR = flst[3][2*iref+1]
fket = dmrg.wfex[iref]
ksite1 = mpo_dmrg_io.loadSite(fket,isite,dmrg.ifQt)
ksite2 = mpo_dmrg_io.loadSite(fket,isite+1,dmrg.ifQt)
qvec = numpy.tensordot(ksite1,ksite2,axes=([2],[0]))
hvec = numpy.zeros((ldim,4,4,rdim),dtype=dmrg_dtype)
# Loop over operators
for iop in range(nop):
porb,ipop = dmrg.opers[iop]
cop = dmrg.fhop['site'+str(isite)+'/op'+str(iop)].value
wop = dmrg.fhop['site'+str(jsite)+'/op'+str(iop)].value
# lop[a,bdim1,kdim1]*cop[a,b,ndim,ndim']*rop[b,bdim2,kdim2]
lop = fL['opers'+str(iop)].value
rop = fR['opers'+str(iop)].value
tmp = numpy.tensordot(lop,qvec,axes=([2],[0])) # L[pia]*B[anmb]=>T[pinmb] (a)
tmp = numpy.tensordot(tmp,cop,axes=([0,2],[0,3])) # T[pinmb]*W[pqen]=>T[imbqe] (p,n)
tmp = numpy.tensordot(tmp,wop,axes=([1,3],[3,0])) # T[imbqe]*W[qrfm]=>T[iberf] (m,q)
tmp = numpy.tensordot(tmp,rop,axes=([1,3],[2,0])) # T[iberf]*R[rjb]=>T[iefj] (b,r)
hvec += dmrg.hpwts[iop]*tmp
if iHd == 0:
bvec += hvec.reshape(ndim)[prjmap]*dmrg.coef[iref]
elif iHd == 1:
bvec[iref] = hvec.reshape(ndim)[prjmap]
return bvec
def genHopsNQt(dmrg, fbmps, fkmps, fname, status, debug=False):
if dmrg.comm.rank == 0:
print '[mpo_dmrg_init.genHopsNQt] status=', status
print ' fname = ', fname
t0 = time.time()
opIndices = dmrg.opers
nop = dmrg.fhop['nops'].value
# sites
bnsite = fbmps['nsite'].value
knsite = fkmps['nsite'].value
assert bnsite == knsite
nsite = bnsite
prefix = fname + '_site_'
if debug:
print ' opIndices = ', opIndices
print ' fname = ', fname
print ' nop = ', nop
print ' nsite = ', nsite
# L->R sweeps
if status == 'L':
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, dmrg.ifQt)
ksite = mpo_dmrg_io.loadSite(fkmps, isite, dmrg.ifQt)
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 = dmrg.fhop['site' + str(isite) + '/op' + str(iop)].value
tmp = f0['opers' + str(iop)].value
#--- kernel ---
tmp = numpy.tensordot(bsite.conj(), tmp,
axes=([0], [1])) # imj,pia->mjpa
tmp = numpy.tensordot(cop, tmp,
axes=([0, 2], [2, 0])) # pqmn,mjpa->qnja
tmp = numpy.tensordot(tmp, ksite,
axes=([1, 3], [1, 0])) # qnja,anb->qjb
#--- 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 dmrg.comm.rank == 0:
print ' isite =',os.path.split(f1name)[-1],\
' nop =',nop,' t = %.2f s'%(tf-ti)
elif status == 'R':
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, dmrg.ifQt)
ksite = mpo_dmrg_io.loadSite(fkmps, isite, dmrg.ifQt)
if isite == 0: exphop = numpy.zeros(nop, dtype=dmrg_dtype)
for iop in range(nop):
if debug: print ' iop=', iop, ' of nop=', nop
cop = dmrg.fhop['site' + str(isite) + '/op' + str(iop)].value
tmp = f0['opers' + str(iop)].value
#--- kernel ---
tmp = numpy.tensordot(bsite.conj(), tmp,
axes=([2], [1])) # imj,qjb->imqb
tmp = numpy.tensordot(cop, tmp,
axes=([1, 2], [2, 1])) # pqmn,imqb->pnib
tmp = numpy.tensordot(tmp, ksite,
axes=([1, 3], [1, 2])) # pnib,anb->pia
#--- 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 dmrg.comm.rank == 0:
print ' isite =',os.path.split(f1name)[-1],\
' nop =',nop,' t = %.2f s'%(tf-ti)
t1 = time.time()
dmrg.comm.Barrier()
print ' time for genHops = %.2f s' % (t1 - t0), ' rank =', dmrg.comm.rank
return exphop
def genSopsNQt(dmrg, fbmps, fkmps, fname, status, debug=False):
if dmrg.comm.rank == 0:
print '[mpo_dmrg_init.genSopsNQt] status=', status
print ' fname = ', fname
t0 = time.time()
# sites
bnsite = fbmps['nsite'].value
knsite = fkmps['nsite'].value
assert bnsite == knsite
nsite = bnsite
prefix = fname + '_site_'
if debug:
print ' fname = ', fname
print ' nsite = ', nsite
# L->R sweeps
if status == 'L':
genBmatNQt(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)
#
# i-------j
# / |
# * |m
# \ |
# a-------b
#
tmp = f0['mat'].value
#--- kernel ---
tmp = numpy.tensordot(tmp, bsite.conj(),
axes=([0], [0])) # ia,imj->amj
tmp = numpy.tensordot(tmp, ksite,
axes=([0, 1], [0, 1])) # amj,amb->jb
#--- kernel ---
f1['mat'] = tmp
# Get the expectation value <psi|Hx|psi> at the boundary,
# Here, unlike the exphop, expsop is just a scalar <l|r>.
if isite == nsite - 1: expsop = tmp[0, 0]
f0.close()
f1.close()
# final isite
tf = time.time()
if dmrg.comm.rank == 0:
print ' isite =',os.path.split(f1name)[-1],\
' t = %.2f s'%(tf-ti)
elif status == 'R':
genBmatNQt(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)
#
# i-------j
# | \
# m| *
# | /
# a-------b
#
tmp = f0['mat'].value
#--- kenerl ---
tmp = numpy.tensordot(bsite.conj(), tmp,
axes=([2], [0])) # imj,jb->imb
tmp = numpy.tensordot(tmp, ksite,
axes=([1, 2], [1, 2])) # imb,amb->ia
#--- kenerl ---
f1['mat'] = tmp
# Get the expectation value <psi|Hx|psi> at the boundary
if isite == 0: expsop = tmp[0, 0]
f0.close()
f1.close()
# final isite
tf = time.time()
if dmrg.comm.rank == 0:
print ' isite =',os.path.split(f1name)[-1],\
' t = %.2f s'%(tf-ti)
t1 = time.time()
print ' time for genSops = %.2f s' % (t1 - t0), ' rank =', dmrg.comm.rank
return expsop
