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Libra with the QTAG method
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@alexvakimov alexvakimov released this 23 Sep 04:34
· 457 commits to master since this release
v5.3.0
87d7065

The major changes/additions include:

  • added and validated the quantum trajectory adaptable Gaussian (QTAG) methodology, including scripts and functions at both C++ and Python levels;

Other significant changes:

  • added new functions in the GWP library, needed for more convenient implementation of the QTAG;
  • implemented Meek-Levine's norm-preserving interpolation (NPI) algorithms to compute scalar NACs;
  • added new functions to the wfcgrid2 class - e.g. for finding the hyperplanes, adding complex absorbing potential, and more;
  • removed many tutorials/examples that have been moved to the Tutorials_Libra repository;
  • changes to the auxiliary functions for the TD-DFT excitation analysis, to reflect changes in cp2k software v9.1;
  • updated build instructions (cmake files) to correctly compile/build the code with the new libint2 library;
  • important bug fix of the NAC calculation workflow in the case of spin-polarized DFT calculations;
  • added new functions for computing the time-overlaps with ORCA and OpenMolcas;
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