Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method

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 QT...

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Bibliographic Details
Main Authors: Alexey V. Akimov, Mohammad Shakiba, Brendan Smith, Matthew Dutra, Kosuke Sato, Story Temen, Wei Li, Xiang Sun, Liz Stippell, Matthew Chan
Format: Software
Language:unknown
Published: 2022
Subjects:
Meek
Orca
Online Access:https://zenodo.org/record/7106561
https://doi.org/10.5281/zenodo.7106561
Description
Summary: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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