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Antisymmetric imaginary part means the complex matrix is Hermitian. So hermi=1 complex dm should work if you don't separate it? |
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We're in need of a hermi=0 option for the grad.dft.get_veff() calls. Here is a working example of the modification I'm talking about (pyscf/grad/uks.py Master_05-05-2026):
We need this modification because we are evaluating gradients for complex densities by passing the real and imaginary parts of the density matrix separately into the grad.dft.get_veff() calls, however, the imaginary part is antisymmetric which requires the hermi=0 option.
Our code works correctly using a modified version of PySCF built from source (the code above with the hermi options), however we're getting ready to release a paper on our real-time dynamics code https://github.com/jskretchmer/TIDES, and we would like to avoid developer versions of PySCF for our final release. We have a working PySCF version with the additional hermi options, we'd be happy to open a pull request if there are no issues with the suggested additions.
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