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ACE version February 2025

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@mcygorek mcygorek released this 13 Feb 07:14
· 113 commits to master since this release
v1.2.2
2f4409d

In addition to the last version, which is described in the publication J. Chem. Phys. 161, 074111 (2024) https://doi.org/10.1063/5.0221182
the code now also offers an implementation of the infinite PT-MPO algorithm by Link, Tu, and Strunz [Phys. Rev. Lett. 132, 200403 (2024)]. To use this, set "use_Gaussian_infinite" to true and set the number of iteration for the matrix-free Arnoldi solver, which is used to bring the infinite MPO into canonical form, via "infinite_normalize_iter".

Moreover, there are now python binding (see examples in subdirectory "pybind"). To use them, call "make pybind" from the main directory. This requires pybind11 to be installed on the system.

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