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The DF-MP2 example as per our discussion.
``` python
# Initialize base objects
iaQ = DiskTensor("iaQ DF Tensor", oshape, vshape, Qshape)
eps_o = CoreTensor("Occupied eigenvalues", oshape)
eps_v = Co…
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Documentation tends to be always the last thing developers pay attention to, and often what happens is that once a feature is complete and merged, one moves onto the next thing so documentation is nev…
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**Is your feature request related to a problem? Please describe.**
The AM1-BCC charge scheme is fairly popular in drug discovery, but as far as I can tell, only Amber and OpenEye toolkits can gener…
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reported by: @CloudyLex
```
Title:
Energy levels and transition rates for helium-like ions with Z = 10-36
Authors:
Si, R.; Guo, X. L.; Wang, K.; Li, S.; Yan, J.; Chen, C. Y.; Brage, T.; Zou, Y. M…
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I am trying to get frozen cores working with an OpenFermion-PySCF workflow, and am having issues. As an example, here I am freezing two electrons (i.e., one core orbital, i.e. 2 qubits.) When I set …
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It would be good to toggle on or off real vs complex arithmetic.
Right now we (for the most part) treat everything as complex-valued, because the goal at the time was to allow for real-time electro…
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In the case with a restricted Hartree-Fock (RHF) wavefunction, the up and down spins have the same set of MO coefficients (and the same rotation matrix parameters). If the total spin is non-zero, the…
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We should know of other codes (and their file formats) how they order segmented SP basis functions (in case they are not working with generalized contractions). See #39 for an example. PySCF reorders …
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The coordinates we use for vibrational analysis, at least in some cases, is not a stationary point. While this probably does not influence the performance of parsers, it would be nice to do these calc…
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We should support 2-electron reduced density matrices from PySCF and PyCI.
Some (very old) work on 2-electron reduced density matrices was done by @matt-chan it seems:
https://github.com/theo…