/liblan_BE

PySCF extension for combining DMET and BE

Primary LanguagePythonApache License 2.0Apache-2.0

liblan_preview

PySCF extension for optical/magnetic properties of lanthanide-based materials

Install

  • Simply add ./liblan to your PYTHONPATH.

  • Prerequisites

    • PySCF 1.7 or higher, and all dependencies
    • sympy 1.7 or higher (will be removed in future version)

Features

  • One-shot DMET for molecular systems
  • DMET impurity solvers: HF, (SA-)CASSCF
  • All electron/DMET-based CASSI-SO
  • Regularized DIIS

QuickStart

  • You may find examples for running CASSI-SO calculations in /liblan_preview/examples. Specifically, the benchmarks (on 3d-SIMs) could be found in liblan_preview/benchmarks.
  • To carry out a DMET+CASSI-SO calculation you have to run the script run_cassiso.py twice:
    • Run run_cassiso.py
    • Look for the $title_imp_rohf_orbs.molden file, from which you should look for suitable CAS orbitals and write them down in $title_cas_info
    • Run run_cassiso.py again

References

  • TBD