Published September 11, 2025 | Version v4.0.0
Software Open

qcscine/qcmaquis: Release 4.0.0

Authors/Creators

  • 1. Department of Chemistry and Applied Biosciences, ETH Zurich

Description

Major Features

  • Added Transcorrelated DMRG functionality.
  • Added Python-bindings for electronic DMRG.
  • Added PySCF interface.
  • Enhanced SRCAS for electronic DMRG.
  • Added functionality to calculate one- and two-modal RDMs in n-mode quantization framework.
  • Added $n$-Mode quantized vibrational Hamiltonian.
  • Added correlation analysis for vibrational basis functions.

Minor Changes

  • Changed name and location of the executable. It is found here: build/applications/qcmaquis.
  • Added simluation_type keyword for distinguishing types of calculation e.g., optimize and evolve.
  • Removed keyword "ipi_sweeps_per_system", instead the standard keyword "nsweeps" is used.
  • Cleaned up and improved output format.

Files

qcscine/qcmaquis-v4.0.0.zip

Files (15.8 MB)

Name Size Download all
md5:402da42aa992e95f136311a783d1b1d8
15.8 MB Preview Download

Additional details

Related works

Is supplement to
Software: https://github.com/qcscine/qcmaquis/tree/v4.0.0 (URL)

Software

Repository URL
https://github.com/qcscine/qcmaquis