M3SOSCF Implementation #47
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pyscf/scf/hf.py
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This file is the same as that in the main PySCF repository. You should not copy those files into this repository. Instead, you should import this file using the appropriate method from the main PySCF directory.
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I added a decorated to the SCF base class in hf.py that allows for the creation of an M3SOSCF object analogously to the CIAH implementation (line 1927 ff). Should I add this differently, and if so, what specifications should I follow?
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I believe so otherwise there will be import clashes. That is, when someone does
import pyscf.scf.hfor
from pyscf.scf import hfIt is somewhat undefined which hf.py to import, that from pyscf or from pyscf-forge. I am not sure the best way of doing this to get the desired result. This is because pyscf-forge is built such that it doesn't really modify the internal structure of classes from pyscf. One could get around this by constructing a new SCF object that inherits the SCF object from pyscf/pyscf/scf/hf.py but then adds on the m3soscf method. This would again have to be implemented such that there are no import conflicts from the main repo though.
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One possibility, but this is more of a general design decision for pyscf-forge, is to place all of your new code in a subfolder m3soscf. This would prevent import clashes as the hf.py would be in pyscf.m3soscf.scf.hf instead. But in general, I am not sure of the correct way of doing this for this project.
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I suggest that I remove hf.py for now, as there still is a straightforward constructor without it instead. If an M3SOSCF implementation is merged into pyscf proper, the decorator can still be added.
pyscf/soscf/test/test_m3soscf.py
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| # Copyright 2014-2019 The PySCF Developers. All Rights Reserved. | |||
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Update copyright to 2024
pyscf/soscf/__init__.py
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| # Copyright 2014-2018 The PySCF Developers. All Rights Reserved. | |||
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Update Copyright to 2024
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Can you please add an example of this functionality. |
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An example has been added in examples/scf. Copyright banners have been updated/added. |
pyscf/soscf/__init__.py
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This file should be deleted since it will cause import clashes later on down the line with that in the main branch.
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soscf/init.py as well as scf/hf.py have been removed. Since there are no other files in scf/, I have removed the directory entirely. |
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It should be good so long as all tests pass, @sunqm can you please approve for the workflows? |
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I still had the old import statements from developing inside a forked repo of pyscf proper, I changed these to work for pyscf-forge. |
Thank you for reviewing the PR code! |
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@matthew-hennefarth Thank you for the review. @sunqm Is there anything I can do, any information I can provide, regarding possible discussion on whether this feature will be merged into the main branch of PySCF? |
This is an implementation of the Markovian Multiagent Monte-Carlo SOSCF based on CIAH. It is a powerful, albeit slow SCF algorithm that enables near-guaranteed convergence even in extremely difficult systems.
Publication: https://doi.org/10.1063/5.0159737
See also PR#2208 in pyscf/pyscf.