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- [x] Journal Ideas
- [ ] List of tasks to be completed and to be mentioned in the manuscript:
- [x] working on PiP (#55) and all platforms (#27 ):
- [x] working damping (#48) and parameters for …
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I've been talking with lots of people about what would be most useful to add in version 2 of SPICE. I've gotten lots of great suggestions. Here are some ideas in no particular order.
- **Solvated…
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Create table for words and nouns. Query it when generating usernames
Reference: https://stackoverflow.com/questions/8674718/best-way-to-select-random-rows-postgresql
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From what I understand, these examples start the post-HF calculation from a set of PBE orbitals. They proceed on a fairly large number of GPU nodes, yet they begin with a very expensive HF SCF which m…
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In https://github.com/XanaduAI/DiffDFT/issues/17, a concern raised was to do with the usage of self-consistency in training. While I think we should still look into implementing this, a good work arou…
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Hi all,
We are planning for pyscf version 2.1 release, tentatively for August 2022. Currently, we would like to understand who might be committing back to either the pyscf main branch or the extensio…
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I am now working on [refactoring / migrating OO-VQE code](https://gist.github.com/buttercutter/1f71664cff2b16d5e881dc06e32a3fda/9b088e1431395f70b886bc76afe2c66a446368f6#file-orbital_rotation-ipynb)
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**Submitting author:** @MartinBeseda (Martin Beseda)
**Repository:** https://gitlab.com/MartinBeseda/sa-oo-vqe-qiskit.git
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.0
**Edi…
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I am writing my own program for restricted Hartree Fock theory. E.g. I'm calculating orbital energies and the coefficients as a result of the Roothaan Hall equation. I use PySCF to check whether my pr…