pyqutree 0.1.1

QuTree: A tree tensor network package

pyQuTree

A smaller python version of the Tree Tensor Network library Qutree[^1] currently centered around optimization.

Installation

Install pyQuTree from PyPI:

pip install pyqutree

Or install the latest development version from GitHub:

pip install git+https://github.com/roman-ellerbrock/pyQuTree.git

For developers, create a conda environment via:

conda env {create, update} --file environment.yml
conda activate qutree

Optional Dependencies

Install with GPU support (PyTorch):

pip install pyqutree[gpu]

Install with chemistry tools (ASE):

pip install pyqutree[chem]

Install all optional dependencies:

pip install pyqutree[all]

You can use a tree tensor network version of cross interpolation[^2] via

from qutree import *

def V(x):
    # change with your objective function
    return np.sum((x-np.ones(x.shape[0]))**2)

N, r, f, nsweep = 21, 4, 3, 6

objective = Objective(V)

# create a tensor network, e.g. a balanced tree
tn = balanced_tree(f, r, N) 

# Create a primitive grid and tensor network grid
primitive_grid = [linspace(-1., 3., N)] * f

# tensor network optimization
tn_updated = ttnopt(tn, objective, nsweep, primitive_grid)
print(objective)
dataframe = objective.logger.df
print(dataframe)

More details can be found in examples/ttopt_example.ipynb.

If Qutree was useful in your work, please consider citing the paper[^1].

References

[^1] Roman Ellerbrock, K. Grace Johnson, Stefan Seritan, Hannes Hoppe, J. H. Zhang, Tim Lenzen, Thomas Weike, Uwe Manthe, Todd J. Martínez; QuTree: A tree tensor network package. J. Chem. Phys. 21 March 2024; 160 (11): 112501. https://doi.org/10.1063/5.0180233

[^2] I created the present tree tensor network version which is currently unpublished. It is inspired by Ivan Oseledets, Eugene Tyrtyshnikov, TT-cross approximation for multidimensional arrays, Linear Algebra and its Applications, Volume 432, Issue 1, 2010, Pages 70-88, https://doi.org/10.1016/j.laa.2009.07.024.