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Commits on Aug 10, 2025

• Fix CITATION.cff for Zenodo compatibility

  alexvakimov

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• updated CITATION.cff

  alexvakimov

  committed
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• Fixed the partially-vectorized quantum potential code in the Bohmian module, added multivariate Cauchy-Lorentzian functions as the TBFs

  alexvakimov

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Commits on Aug 3, 2025

• Merge branch 'devel' of https://github.com/Quantum-Dynamics-Hub/libra-code into devel

  alexvakimov

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• Added some standardized recipes for TSH methods

  alexvakimov

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Commits on Jul 31, 2025

• Update README.md

  alexvakimov

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• Update README.md

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  alexvakimov

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Commits on Jul 22, 2025

• Updated and cleaned up the multistate TDSE solver

  alexvakimov

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Commits on Jul 21, 2025

• Added a multistate generalization of the TD-SE solver written with PyTorch

  alexvakimov

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Commits on Jul 17, 2025

• Simple fix of the current problem - this works only for non-spin-polarized case

  alexvakimov

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Commits on Jul 16, 2025

• Included the mapping3 stuff in the cp2k and mopac workflows

  alexvakimov

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Commits on Jul 15, 2025

• Added new SD overlap calculation stuff

  alexvakimov

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Commits on Jul 10, 2025

• Merge pull request #256 from DaehoHan/ldr

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  alexvakimov

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• trim some lines and comments

  DaehoHan

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• Fix coefficient initialization in LDR

  DaehoHan

  committed
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Commits on Jul 9, 2025

• Merge pull request #255 from DaehoHan/ldr

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  alexvakimov

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Commits on Jul 6, 2025

• Edit comments

  DaehoHan

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• Added the LDR solver with PyTorch

  DaehoHan

  committed
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Commits on Jul 5, 2025

• Fixed the DFTB+ workflow, added new Pythonic eigensolvers, small fixes to Bohmian module and step3 module

  alexvakimov

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Commits on Jun 9, 2025

• Merge branch 'devel' of https://github.com/Quantum-Dynamics-Hub/libra-code into devel

  alexvakimov

  committed
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• Merge pull request #254 from DaehoHan/debug_model

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  alexvakimov

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• Added the exact solver (for adiabatic dynamics so far) written with PyTorch - it is way more efficient

  alexvakimov

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Commits on Jun 3, 2025

• Added some clarifications in documentation

  alexvakimov

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• Debug the Ferretti's model

  DaehoHan

  committed
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Commits on May 31, 2025

• Added a suite for Bohmian dynamics in Libra

  alexvakimov

  committed
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Commits on May 21, 2025

• Updated the documentation for the Gu-Franco decoherence times option

  alexvakimov

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Commits on May 16, 2025

• Updated authors/contributors, their info and affiliations

  alexvakimov

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Commits on May 15, 2025

• Merge pull request #253 from DaehoHan/rpi_workflow

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Commits on May 7, 2025

• Renew the summation routine according to the changes in patch dynamics routines

  DaehoHan

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• Make the RPI patch dynamics routine more general

  DaehoHan

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Commits on May 5, 2025

• Reduce the number of critical parameters

  DaehoHan

  committed
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• Add the default check to the auxiliary function of the parallel calculation of the patch summation

  DaehoHan

  committed
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• Remove the nested structure of the interface function by taking the electronic information as model_params as well

  DaehoHan

  committed
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• Distinguish the params for the patch dyn and summation (like usual step3 and 4 calculation do) and remove redundant iconds dependency in the patch summation

  DaehoHan

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• Add the default check to the serial calculation function

  DaehoHan

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