dmrg.build()
dmrg.comm = mol.comm
dmrg.qsectors = {str([mol.nelec, sz]): 1}
sc = mpo_dmrg_schedule.schedule()
sc.fixed(maxM=10, maxiter=0)
sc.prt()
dmrg.ifIO = True
dmrg.partition()
dmrg.loadInts(mol)
dmrg.default(sc)
dmrg.checkMPS()
#-------------------------------------------------------
flmps0 = dmrg.flmps
flmps1 = h5py.File(dmrg.path + '/lmpsQt', 'w')
qtensor_api.fmpsQt(flmps0, flmps1, 'L')
flmps0.close()
if sc.maxiter > 0:
frmps0 = dmrg.frmps
frmps1 = h5py.File(dmrg.path + '/rmpsQt', 'w')
qtensor_api.fmpsQt(frmps0, frmps1, 'R')
frmps0.close()
#-------------------------------------------------------
################################
# 1. Using an MPS in Qt form
################################
dmrg2 = mpo_dmrg_class.mpo_dmrg()
dmrg2.nsite = mol.sbas / 2
dmrg2.sbas = mol.sbas
sc.prt()
dmrg.ifQt = False
dmrg.partition()
#====================================
dmrg.h1e = tmatrix
dmrg.model_Usite = us
dmrg.dumpMPO_Model("HubbardGeneral")
#====================================
dmrg.default(sc)
dmrg.checkMPS()
if rank == 0:
#-------------------------------------------------------
flmps0 = dmrg.flmps
flmps1 = h5py.File(dmrg.path + '/lmpsQt', 'w')
qtensor_api.fmpsQt(flmps0, flmps1, 'L', isym=isym)
flmps0.close()
flmps1.close()
if ifQt:
shutil.copy(dmrg.path + '/lmpsQt', './lmpsQ0')
else:
shutil.copy(dmrg.path + '/lmps', './lmpsQ0')
#-------------------------------------------------------
else:
# 1. Using an MPS in Qt form
flmps1 = h5py.File('./lmpsQ0', 'r')
dmrg2 = mpo_dmrg_class.mpo_dmrg()
dmrg2.nsite = nsite
dmrg2.sbas = nsite * 2