8000 Release MOLGW version 3.4 · molgw/molgw · GitHub
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MOLGW version 3.4

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@bruneval bruneval released this 20 Mar 09:09
· 119 commits to master since this release
v3.4
7dffa1f

What's new in version 3.4

Overview

  • Complex wavefunctions
  • X2C relativistic wavefunctions for HF/DFT calculations
  • Possibility to link with LIBCINT whatever the p-orbital ordering
  • Support for alternate compilers: LLVM flang/clang++ and Intel ifx/icx

Contributors

  • Fabien Bruneval (SRMP, CEA, Université Paris-Saclay, France)
  • Mauricio Rodriguez-Mayorga (Institut Néel, Grenoble, France)

Changes affecting the results

  • bug fix in Crank-Nicholson propagator in RT-TDDFT with spin

Changes affecting the usage

  • RT-TDDFT input variables have been renamed with tddft_ prefix.
    • pred_corr -> tddft_predictor_corrector
    • prop_type -> tddft_propagator
    • n_hist -> tddft_history

Changes affecting the compilation

  • Intel ifx compiler is supported
  • LLVM/flang compiler is supported
  • Different p-orbital orderings are handled. It's not necessary to compile LIBCINT with -DPYPZPX=1 anymore.

Changes affecting the developers

  • Source files have been cleaned up. Please use a space after comma ,
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