Code

LASSCF spin separated 3-RDMs#129

Code

Merged

MatthewRHermes merged 16 commits intoMatthewRHermes:devMatthewRHermes/mrh:devfrom shreya-chem:lasscf_spin_sep_3rdmshreya-chem/mrh:lasscf_spin_sep_3rdmCopy head branch name to clipboardDec 4, 2024

+632-34

Commits

Commits on Aug 13, 2024

• modified make_casdm2s() in lasci.py because the previous version was not matching with cas_rdm2s for a single fragment for > H2

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Commits on Nov 1, 2024

• saving updated ss-3rdm before merging

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• merging from upstream

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• adding cleaned lasci.py and a test for las rdm123s

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Commits on Nov 27, 2024

• removed my commented lines

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• deleting old uscc grad files as they were trials

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• deleted unnecessary rdm functions

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• repushing lasci.py

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• Merge branch 'lasscf_spin_sep_3rdm' of https://github.com/shreya-chem/mrh into lasscf_spin_sep_3rdm

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Commits on Nov 30, 2024

• Delete exploratory/citools/grad.py

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Commits on Dec 3, 2024

• Update lasci_ominus1.py

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Commits on Dec 4, 2024

• restored the lasuccsd.py and lasci_ominus1.py to the mrh master branch form

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• removed extra spaces from lasci_ominus1.py and deleted grad.py

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• correcting for merge

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• lasci.py reverted to mrh master version

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• removed comments

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