DMRGPY

Summary

This is a Python library to compute quasi-one-dimensional spin chains and fermionic systems using matrix product states with the density matrix renormalization group as implemented in ITensor (C++ and Julia versions). Most of the computations can be performed both with DMRG and exact diagonalization for small systems, which allows to benchmark the results.

Several examples can be found in the examples folder.

Disclaimer

This library is still under heavy development.

How to install

Execute the script

python install.py

and it will compile both ITensor and a C++ program that uses it. Alternatively, in case you just want to use the Julia version, execute the script

python install_julia.py

The installation scripts will also add dmrgpy to the PYTHONPATH of the python interpreter you used to execute them.

Afterwards you can import the dmrgpy sublibrary that you want, for example

from dmrgpy import spinchain

Capabilities

Possible models include spinless fermions, spinful fermions, spins, parafermions and bosons
Ground state energy
Excitation energies
Excited wavefunctions
Arbitrary expectation values, including static correlation functions
Time evolution and measurements
MPS and MPO algebra, including exponential and inverse
Dynamical correlation functions computed with the Kernel polynomial method
Dynamical correlation functions with time dependent DMRG
Generic operator distributions computed with the Kernel polynomial method
Iterative MPS Hermitian and non-Hermitian diagonalization solvers

Examples

Ground state energy of an S=1/2 spin chain

from dmrgpy import spinchain
spins = ["S=1/2" for i in range(30)] # spins in each site
sc = spinchain.Spin_Chain(spins) # create spin chain object
h = 0 # initialize Hamiltonian
for i in range(len(spins)-1): 
  h = h + sc.Sx[i]*sc.Sx[i+1]
  h = h + sc.Sy[i]*sc.Sy[i+1]
  h = h + sc.Sz[i]*sc.Sz[i+1]
sc.set_hamiltonian(h) # create the Hamiltonian
print("Ground state energy",sc.gs_energy())

Static correlator of an S=1 spin chain

from dmrgpy import spinchain
n = 30
spins = ["S=1" for i in range(n)] # S=1 in each site
sc = spinchain.Spin_Chain(spins) # create spin chain object
h = 0 # initialize Hamiltonian
for i in range(len(spins)-1): 
  h = h + sc.Sx[i]*sc.Sx[i+1]
  h = h + sc.Sy[i]*sc.Sy[i+1]
  h = h + sc.Sz[i]*sc.Sz[i+1]
sc.set_hamiltonian(h) # create the Hamiltonian
pairs = [(0,i) for i in range(30)] # between the edge and the rest
cs = [sc.vev(sc.Sz[0]*sc.Sz[i]).real for i in range(n)]
print(cs)

Ground state energy of a bilinear-biquadratic Hamiltonian

from dmrgpy import spinchain
ns = 6 # number of sites in the spin chain
spins = ["S=1" for i in range(ns)] # S=1 chain
sc = spinchain.Spin_Chain(spins) # create spin chain object
h = 0 # initialize Hamiltonian
Si = [sc.Sx,sc.Sy,sc.Sz] # store the three components
for i in range(ns-1): # loop 
    for S in Si: h = h + S[i]*S[i+1]  # bilinear
    for S in Si: h = h + 1./3.*S[i]*S[i+1]*S[i]*S[i+1]  # biquadratic
sc.set_hamiltonian(h) # create the Hamiltonian
print("Energy with DMRG",sc.gs_energy(mode="DMRG"))
print("Energy with ED",sc.gs_energy(mode="ED"))

Magnetization of an S=1 spin chain with an edge magnetic field

from dmrgpy import spinchain
n = 40
spins = ["S=1" for i in range(n)] # S=1 chain
sc = spinchain.Spin_Chain(spins) # create spin chain object
h = 0 # initialize Hamiltonian
for i in range(len(spins)-1): 
  h = h + sc.Sx[i]*sc.Sx[i+1]
  h = h + sc.Sy[i]*sc.Sy[i+1]
  h = h + sc.Sz[i]*sc.Sz[i+1]
h = h + sc.Sz[0]*0.1 # edge magnetic field
sc.set_hamiltonian(h) # create the Hamiltonian
mz = [sc.vev(sc.Sz[i]).real for i in range(n)]
print("Mz",mz)

Bond dimension energy convergence for an S=1/2 Heisenberg chain

from dmrgpy import spinchain
spins = ["S=1/2" for i in range(30)] # 2*S+1=2 for S=1/2
sc = spinchain.Spin_Chain(spins) # create spin chain object
h = 0 # initialize Hamiltonian
for i in range(len(spins)-1): 
  h = h + sc.Sx[i]*sc.Sx[i+1]
  h = h + sc.Sy[i]*sc.Sy[i+1]
  h = h + sc.Sz[i]*sc.Sz[i+1]

for maxm in [1,2,5,10,20,30,40]: # loop over bond dimension
  sc.set_hamiltonian(h) # create the Hamiltonian
  sc.maxm = maxm # set the bond dimension
  e = sc.gs_energy() # get the ground state energy
  print("Energy",e,"for bond dimension",maxm)

Excited states with DMRG and ED

from dmrgpy import spinchain
spins = ["S=1/2" for i in range(12)] # 2*S+1=2 for S=1/2
sc = spinchain.Spin_Chain(spins) # create spin chain object
h = 0 # initialize Hamiltonian
for i in range(len(spins)-1): 
  h = h + sc.Sx[i]*sc.Sx[i+1]
  h = h + sc.Sy[i]*sc.Sy[i+1]
  h = h + sc.Sz[i]*sc.Sz[i+1]
sc.set_hamiltonian(h)
es1 = sc.get_excited(n=6,mode="DMRG")
es2 = sc.get_excited(n=6,mode="ED")
print("Excited states with DMRG",es1)
print("Excited states with ED",es2)

Singlet-triplet gap of the Haldane Heisenberg S=1 spin chain

from dmrgpy import spinchain
# Haldane chain with S=1/2 on the edge to remove the topological modes
spins = ["S=1/2"]+["S=1" for i in range(40)]+["S=1/2"]
sc = spinchain.Spin_Chain(spins) # create spin chain object
h = 0 # initialize Hamiltonian
for i in range(len(spins)-1): 
  h = h + sc.Sx[i]*sc.Sx[i+1]
  h = h + sc.Sy[i]*sc.Sy[i+1]
  h = h + sc.Sz[i]*sc.Sz[i+1]
sc.set_hamiltonian(h)
es = sc.get_excited(n=2,mode="DMRG")
gap = es[1]-es[0] # compute gap
print("Gap of the Haldane chain",gap)

Edge dynamical correlator of a Haldane chain

from dmrgpy import spinchain
spins = ["S=1" for i in range(40)] # S=1 chain
sc = spinchain.Spin_Chain(spins) # create spin chain object
h = 0 # initialize Hamiltonian
for i in range(len(spins)-1): 
  h = h + sc.Sx[i]*sc.Sx[i+1]
  h = h + sc.Sy[i]*sc.Sy[i+1]
  h = h + sc.Sz[i]*sc.Sz[i+1]
sc.set_hamiltonian(h)
sc.get_dynamical_correlator(name=(sc.Sz[0],sc.Sz[0]))

Spin and charge correlator of the 1D Hubbard model

from dmrgpy import fermionchain
n = 20 # number of sites
fc = fermionchain.Spinful_Fermionic_Chain(n)
# first neighbor hopping
h = 0
for i in range(n-1):
  h = h + fc.Cdagup[i]*fc.Cup[i+1]
  h = h + fc.Cdagdn[i]*fc.Cdn[i+1]
h = h + h.get_dagger() # Make Hermitian
# Hubbard term
for i in range(n):
  h = 2.*(fc.Nup[i]-.5)*(fc.Ndn[i]-.5)
fc.set_hamiltonian(h) # initialize the Hamiltonian
pairs = [(0,i) for i in range(n)]
# compute the two correlators
zz = [fc.vev(fc.Sz[0]*fc.Sz[i]).real for i in range(n)]
cc = [fc.vev(fc.Cdagup[0]*fc.Cup[i]).real for i in range(n)]
print("Spin correlators",zz)
print("Site correlators",cc)

Generic interacting fermionic Hamiltonian

import numpy as np
from dmrgpy import fermionchain
n = 6 # number of different spinless fermionic orbitals
# fc is an object that contains the information of the many body system
fc = fermionchain.Fermionic_Chain(n) # create the object
h = 0
# create random hoppings
for i in range(n):
  for j in range(i):
    h = h + fc.Cdag[i]*fc.C[j]*np.random.random()
# create random density interactions
for i in range(n):
  for j in range(i):
    h = h + fc.N[i]*fc.N[j]*np.random.random()
h = h + h.get_dagger() # make the Hamiltonian Hermitian
fc.set_hamiltonian(h) # set the Hamiltonian in the object
print("GS energy with ED",fc.gs_energy(mode="ED")) # energy with exact diag
print("GS energy with DMRG",fc.gs_energy(mode="DMRG")) # energy with DMRG

Choosing between the C++ and Julia backend

The library uses ITensor in the background. Currently dmrgpy allows to choose between ITensor2 (C++), or ITensors (Julia). The default version executed is the the C++ v2 version, if you want to instead use the Julia version execute the method ".setup_julia()", for example

from dmrgpy import spinchain
spins = ["S=1/2" for i in range(30)] # spins in each site
sc = spinchain.Spin_Chain(spins) # create spin chain object
sc.setup_julia()

and all the subsequent computations will be performed with Julia

rainson / dmrgpy