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I'm filing this issue here as it seems likely that the issue originates with the tblite library. If you prefer I file this as a DFTB+ issues let me know and I can report it there.
Using ammonia cr…
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* [Link](https://arxiv.org/pdf/1906.04654.pdf)
* Title: Wavefunction Positivization via Automatic Differentiation
* Keywords (optional): AD
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https://github.com/wright-group/WrightSim/blob/8c23c2431a80f1eb87be6613c69a9db399354be8/WrightSim/mixed/propagate.py#L136-L147
@p770193 @untzag Should I be only looking at the sign of phase matchin…
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# Context
Documenting field-level explicit likelihood inference from a differentiable cosmological model.
In [code](https://github.com/hsimonfroy/montecosmo/blob/a7346788b5555b2f6b14bff3e9dc2f4c9…
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The current `Transmon` class (`qua_qsim.architectures.transmon.Transmon`) does not include a readout resonator. However, in realistic systems the transmon is nearly always coupled to a readout resonat…
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Hi ipie developers,
I am trying to run the legacy example Hubbard model. What are the necessary steps to "resurrect" the code? It seems like the system name "Hubbard" in the input file has no corresp…
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The following paper presented a novel approach for adapting the metric:
Ben Bales, Arya Pourzanjani, Aki Vehtari, Linda Petzold, Selecting the Metric in Hamiltonian Monte Carlo, 2019. https://arxiv…
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Is it possible to print natural orbitals for all states calculated in a RAS-CI calculation?
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# Feature
We need to code a base class for quantum systems. This will track the state of the quantum system and house all methods related to the system evolution/simulation.
# Description
I t…
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The FFT dipole Hamiltonians do a symmetry check to ensure no equivalent points are missed in the tensor (for example if the spherical cutoff just misses a point on the edge of the sphere). This check …