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Hi,
thanks for this super useful package ! đź‘Ť
When I run the following command :
`g, edges = fci(matrix.to_numpy(),independence_test_method="gsq",verbose=False,alpha=0.05)`
I get the fo…
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Hi, I am trying to understand how the FCI vector works in pyscf. I understand in principle that it, along with the link_index lookup table, fully describe a state of a system. But I am unable to wrap …
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Is the current implementation of FCI algorithm complete according to [1]? The current version doesn't seem to include rules R5-R10 described in [1].
Reference:
[1] Zhang, Jiji. "On the completene…
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Hello! I just know how to use MOs calculated by HF in AVAS. But I don't know how to use nature orbitals as MOs in AVAS. How should I change the code? Thanks a lot!!!!
I try to use following code …
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Currently checking (`CHECK >= 3`) because the ynext fields are shifted by the offset in y direction. The default checking however is `RGN_NOBNDRY`.
I am not sure what the best approach is:
- Sto…
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### Verified issue does not already exist?
No, I did not search
### What error did you receive?
```powershell
$ get-dbastartupparameter -sqlinstance VNN.DOMAIN\mssqlserver -credential $t1
Compu…
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Dear developers, thanks for this great library.
## Package version:
0.1.3.8
## Description
I am a newbie in the field. But I encountered a problem that led me to suspect there might be an issu…
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In two csf_solver functions (`mrh.my_pyscf.fci.csf.pspace` and `mrh.my_pyscf.fci.csf.make_hdiag_csf`), the memory usage is problematic due to the two-step evaluation of Hamiltonian matrix elements in …
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Helpful in general because we want code that is easily re-runnable that generates a summary benchmark.
We would like to do the following, where we generate a bunch of graphs and datasets from thos…
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It would be great to count on FCI and RFCI algorithms in the Toolbox, as part of the migration from R. I can help.