maxM = 200
if icase == 0:
################################
# 0. Initialize an MPS(N,Sz)
################################
dmrg = mpo_dmrg_class.mpo_dmrg()
dmrg.occun = mol.orboccun
dmrg.path = mol.path
dmrg.nsite = mol.sbas / 2
dmrg.sbas = mol.sbas
dmrg.isym = 2
dmrg.build()
dmrg.comm = mol.comm
dmrg.qsectors = {str([mol.nelec, sz]): 1}
sc = mpo_dmrg_schedule.schedule()
sc.fixed(maxM=100, maxiter=0)
sc.prt()
dmrg.ifIO = True
dmrg.partition()
dmrg.loadInts(mol)
dmrg.dumpMPO()
dmrg.default(sc)
dmrg.checkMPS()
#-------------------------------------------------------
flmps0 = dmrg.flmps
flmps1 = h5py.File(dmrg.path + '/lmpsQt', 'w')
qtensor_api.fmpsQt(flmps0, flmps1, 'L')
flmps0.close()
from zmpo_dmrg.source import mpo_dmrg_class
from zmpo_dmrg.source import mpo_dmrg_schedule
sz = 1.0
dmrg = mpo_dmrg_class.mpo_dmrg()
dmrg.nsite = mol.sbas / 2
dmrg.nhops = mol.sbas
dmrg.isym = 2
dmrg.build()
dmrg.comm = mol.comm
dmrg.qsectors = {str([mol.nelec, sz]): 1}
Dmax = 10
dmrg.Dmax = Dmax
#dmrg.test(mol)
sc = mpo_dmrg_schedule.schedule(maxM=Dmax, tol=1.e-7)
#sc.startM = 1000
sc.maxiter = 3
sc.mixed()
dmrg.ifplot = False
dmrg.partition()
dmrg.default(mol, sc)
dmrg.checkMPS(mol)
exit()
#lmps = [dmrg.lmps,dmrg.qnuml]
#dmrg2 = mpo_dmrg_class.mpo_dmrg()
#dmrg2.nsite = mol.sbas/2
#dmrg2.isym = 2
#dmrg2.build()
#dmrg2.comm = mol.comm
conf = [1,1]+[1,0,]*8+[0,0]
################################
# 0. Initialize an MPS(N,Sz)
################################
dmrg = mpo_dmrg_class.mpo_dmrg()
dmrg.occun = numpy.array(conf)
dmrg.const = mol.ecor
dmrg.path = mol.path
dmrg.nsite = mol.sbas/2
dmrg.sbas = mol.sbas
dmrg.isym = 2
dmrg.build()
dmrg.comm = mol.comm
dmrg.qsectors = {str([nelec,sz]):1}
sc = mpo_dmrg_schedule.schedule()
sc.fixed(maxM=1,maxiter=0)
sc.prt()
dmrg.partition()
dmrg.loadInts(mol)
dmrg.dumpMPO()
dmrg.default(sc)
#-------------------------------------------------------
if rank == 0:
flmps0 = dmrg.flmps
flmps1 = h5py.File(dmrg.path+'/lmpsQt','w')
qtensor_api.fmpsQt(flmps0,flmps1,'L')
flmps0.close()
flmps1.close()
shutil.copy(dmrg.path+'/lmpsQt','./lmpsQ0')
#############################
# 0. Initialize an MPS(N,Sz)
#############################
dmrg = mpo_dmrg_class.mpo_dmrg()
dmrg.occun = mol.orboccun
dmrg.comm = mol.comm
dmrg.path = mol.path
dmrg.nsite = mol.sbas / 2
dmrg.sbas = mol.sbas
dmrg.isym = 2
dmrg.build()
dmrg.qsectors = {str([mol.nelec, sz]): 1}
Dmax = 10
thresh = 1.e-10
sc = mpo_dmrg_schedule.schedule()
sc.fixed(maxM=Dmax, maxiter=0)
sc.prt()
dmrg.ifplot = False
dmrg.ifIO = True
dmrg.partition()
dmrg.loadInts(mol)
dmrg.default(sc)
dmrg.checkMPS()
#-------------------------------------------------------
# The last site only carries information from one state
flmps0 = h5py.File(dmrg.path + '/lmps', 'r')
flmps1 = h5py.File(dmrg.path + '/lmpsQt', 'w')
qtensor_api.fmpsQt(flmps0, flmps1, 'L')
flmps0.close()
