QcSerenity-Devs

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Published August 5, 2019 | Version 1.1.0
Software Open

qcserenity/serenity: Release 1.1.0

Authors/Creators

  • 1. Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany
  • 2. University of Bristol, School of Chemistry
  • 3. Laboratory for Physical Chemistry, ETH Zurich, 8093 Zurich, Switzerland

Description

Release 1.1.0 (05.08.2019)

  • Various small improvements and unit tests
  • Complete rework of the CMake system (Jan Unsleber)
  • Rework Python wrapper to use Pybind11 (Jan Unsleber)
    • Wrapped Loopers (single thread only)
    • Includes automated conversion from Eigen3 to NumPy objects and vice versa
  • Added first unittests for the Python wrapper (Jan Unsleber)
  • Added modified Zhang-Carter reconstruction (David Schnieders)
  • Refactored ProjectionBasedEmbeddingTask to TDEmbeddingTask, now featuring reconstruction techniques (David Schnieders, Jan Unsleber)
    • Added Huzinaga and Hoffmann projection operators (Moritz Bensberg)
    • Added various basis truncation techniques (Moritz Bensberg)
    • Added option to relax with respect to precalculated environment in TDEmbeddingTask (David Schnieders)
    • Added support for vectors in text input (David Schnieders)
    • Recalculated atom densities for initial guess (David Schnieders)
    • Added ECP support using Libecpint (Moritz Bensberg)
    • Enabled restarts with truncated and extended basis sets (David Schnieders)

Files

qcserenity/serenity-1.1.0.zip

Files (12.4 MB)

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md5:34743424b21cdcb756e94f4ba4277f7d
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Additional details

Related works

Is supplement to
https://github.com/qcserenity/serenity/tree/1.1.0 (URL)

References