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- Add PBE, PBE0 diatomics using local orbitals (or plane wave w/ high energy cutoff and wavefunction init)
- wB97M-V (?)
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### Describe the new feature:
The actual fanpy.tools.satisfies_conditions function cannot correctly assign valid spins and seniorities for SDs in extended-hierarchy CI wavefunctions.****
### How wou…
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Please consider the following minimal nonworking example. It prepares a Hartree Fock state on 4 spatial modes (8 spin orbitals), applies a particle number conserving operation (via time evolution) on …
cvjjm updated
21 hours ago
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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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For the radial wavefunction,how should I set the range and value of the radius?
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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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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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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…