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For the radial wavefunction,how should I set the range and value of the radius?
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Full implemented wavefunction class should know the following
-MO coefficients
-should be owned by QC_MONTE
-energy class should know what wavefunctions they need to allow dynamic allocation of w…
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Hi,
Thanks for making this code available. I can see there are different functionalities available but I want to ask if it is possible to obtain real-space eigenstates (wavefunctions) using this code…
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There are 6 columns in the output file of WaveFuncTable.What do they mean respectively?
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When creating an `OptimizationDataset`, I would expect `store_wavefunction` to get propagated into the generated QCSpecification. However, I don't think this is currently happening -- should it be?
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Over the past few years, we've observed that some of our documentation and examples have not received the necessary maintenance and updates. This legacy documentation has led to confusion when reading…
sunqm updated
3 weeks ago
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Hi
I am trying to compute the continuum radial wavefuntion of Rb87 with the parameteric model potential https://journals.aps.org/pra/pdf/10.1103/PhysRevA.49.982. I looked up the cpp code in `arc_c_e…
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[Basics now in place](https://epsproc.readthedocs.io/en/dev/demos/ePSproc_wfPlot_tests_150720-110820-CH3I-tidy.html), but a few things still to address...
- [ ] More robust handling of plotting opt…
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Hi all
I am trying to calculate the wavefunction of ferromagnetic Nickel using Sphinx with hdf5_mpi version ,aim to get wavefunction through band structure calculations but unfortunately it throws ke…