Add MSDFT method #77
Merged
Add MSDFT method #77
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
sunqm
commented
Nov 4, 2024
The "sm-t" use the difference energy difference between mix state and Ms=1 triplet state as the coupling between two symmetry-adapted mix state. This can be more accurate than the approximate HF coupling. |
|
@baopengbp the code can reproduce the result of the script you sent me. To optimize the performance, I have changed most of your original implementation. Please check if the new implementation make sense to you. |
fishjojo
approved these changes
Dec 18, 2024
stephen-quiton
pushed a commit
to stephen-quiton/pyscf-forge
that referenced
this pull request
Jan 1, 2025
* Add MSDFT method * Using generalized Slater-Condon rules for HF integrals in NOCI * Add comments * typo * Lint * Fix bug in nuclear energy treatments * Error in sm_t * Update tests * Update tests * Adjust threshold in tests * Adjust tests * Numerical noises in mcpdft tests
sunqm
added a commit
that referenced
this pull request
Jan 20, 2025
* begin khf_stagger implementation * Save progress * More progress * Create tests, delete __init__.py s * Progress on tests. Something might be up with split-scf * Fix split scf * Renaming symbols * refactoring * Begin example file, add KRKS compatibility * Progress on KRKS, fixing bug with regular version * Fixed regular * Cleanup, finalize example * Add documentation * Formatting * pep-625 compliance * Compatibility issue when building aarch64 wheel * Update pypi upload configurations * Add MSDFT method (#77) * Add MSDFT method * Using generalized Slater-Condon rules for HF integrals in NOCI * Add comments * typo * Lint * Fix bug in nuclear energy treatments * Error in sm_t * Update tests * Update tests * Adjust threshold in tests * Adjust tests * Numerical noises in mcpdft tests * Remove 2d code * Formatting * Fix split-scf bug. Switch to FFTDF in tests (verified with QChem). * Small cleanup * Fix typos * Fix flake8, typos, unneeded print statements * turn build_probe_cell, modified_madelung, converged_modified into static methods of KHF_stagger * Refactoring staggered mesh exchange calculation * Refactor kernel function. Non-scf and split-scf now just asserts mf.converged instead of calling mf.kernel * fix flake8 * Rename functions and fix documentation for clairity * Remove xcfun --------- Co-authored-by: Qiming Sun <[email protected]>
matthew-hennefarth
pushed a commit
to matthew-hennefarth/pyscf-forge
that referenced
this pull request
Feb 18, 2025
* begin khf_stagger implementation * Save progress * More progress * Create tests, delete __init__.py s * Progress on tests. Something might be up with split-scf * Fix split scf * Renaming symbols * refactoring * Begin example file, add KRKS compatibility * Progress on KRKS, fixing bug with regular version * Fixed regular * Cleanup, finalize example * Add documentation * Formatting * pep-625 compliance * Compatibility issue when building aarch64 wheel * Update pypi upload configurations * Add MSDFT method (pyscf#77) * Add MSDFT method * Using generalized Slater-Condon rules for HF integrals in NOCI * Add comments * typo * Lint * Fix bug in nuclear energy treatments * Error in sm_t * Update tests * Update tests * Adjust threshold in tests * Adjust tests * Numerical noises in mcpdft tests * Remove 2d code * Formatting * Fix split-scf bug. Switch to FFTDF in tests (verified with QChem). * Small cleanup * Fix typos * Fix flake8, typos, unneeded print statements * turn build_probe_cell, modified_madelung, converged_modified into static methods of KHF_stagger * Refactoring staggered mesh exchange calculation * Refactor kernel function. Non-scf and split-scf now just asserts mf.converged instead of calling mf.kernel * fix flake8 * Rename functions and fix documentation for clairity * Remove xcfun --------- Co-authored-by: Qiming Sun <[email protected]>
jingjjkk
pushed a commit
to jingjjkk/pyscf-forge
that referenced
this pull request
Sep 27, 2025
* Add MSDFT method * Using generalized Slater-Condon rules for HF integrals in NOCI * Add comments * typo * Lint * Fix bug in nuclear energy treatments * Error in sm_t * Update tests * Update tests * Adjust threshold in tests * Adjust tests * Numerical noises in mcpdft tests
jingjjkk
pushed a commit
to jingjjkk/pyscf-forge
that referenced
this pull request
Sep 27, 2025
* begin khf_stagger implementation * Save progress * More progress * Create tests, delete __init__.py s * Progress on tests. Something might be up with split-scf * Fix split scf * Renaming symbols * refactoring * Begin example file, add KRKS compatibility * Progress on KRKS, fixing bug with regular version * Fixed regular * Cleanup, finalize example * Add documentation * Formatting * pep-625 compliance * Compatibility issue when building aarch64 wheel * Update pypi upload configurations * Add MSDFT method (pyscf#77) * Add MSDFT method * Using generalized Slater-Condon rules for HF integrals in NOCI * Add comments * typo * Lint * Fix bug in nuclear energy treatments * Error in sm_t * Update tests * Update tests * Adjust threshold in tests * Adjust tests * Numerical noises in mcpdft tests * Remove 2d code * Formatting * Fix split-scf bug. Switch to FFTDF in tests (verified with QChem). * Small cleanup * Fix typos * Fix flake8, typos, unneeded print statements * turn build_probe_cell, modified_madelung, converged_modified into static methods of KHF_stagger * Refactoring staggered mesh exchange calculation * Refactor kernel function. Non-scf and split-scf now just asserts mf.converged instead of calling mf.kernel * fix flake8 * Rename functions and fix documentation for clairity * Remove xcfun --------- Co-authored-by: Qiming Sun <[email protected]>
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
4 participants
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
@baopengbp This implementation basically follows your original version. I'm not clear what are the "sm-t" eigenvalues, so I didn't implement them in this version. Please have a look whether this implementation makes sense.