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MRChemSoft / mrchem

MultiResolution Chemistry
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Core hole calculations with MOM / IMOM #481

Open msnik1999 opened 7 months ago

msnik1999 commented 7 months ago

Adding functionality for modifying the orbital occupancies to allow core hole calculations, e.g. for XPS core binding energy calculations. @lratcliff Also adding MOM/IMOM methods to assist these calculations.

msnik1999 commented 4 months ago

ToDo:

ilfreddy commented 3 months ago
  1. To make the test pass, you should first rebase so that you make sure your code also is compiling&testing the macos-12 build
  2. We should see what is missing to bring this from draft to mergeable PR
  3. Does this PR depend on the the corresponding one (fractional occupation numbers) in mrcpp?
msnik1999 commented 3 months ago

  1. To make the test pass, you should first rebase so that you make sure your code also is compiling&testing the macos-12 build

    1. We should see what is missing to bring this from draft to mergeable PR

    2. Does this PR depend on the the corresponding one (fractional occupation numbers) in mrcpp?

I think I addressed all issues and problems. This PR is dependent on the corresponding one in MRCPP.

stigrj commented 2 months ago

The MRCPP PR is now merged, so you can update the GIT_TAG in external/upstream/fetch_mrcpp.cmake to the latest on master. Also, for the failing exchange issue, you can add an explicit exception somewhere in the initialization that fails whenever someone is trying to run MOM calculations with exact exchange. Then open an issue that explains the problem.

msnik1999 commented 2 months ago

The MRCPP PR is now merged, so you can update the GIT_TAG in external/upstream/fetch_mrcpp.cmake to the latest on master. Also, for the failing exchange issue, you can add an explicit exception somewhere in the initialization that fails whenever someone is trying to run MOM calculations with exact exchange. Then open an issue that explains the problem.

Done

Gabrielgerez commented 1 month ago

Ill try resolving the conflict and we can probably just merge it after that