Refactor&Feature: Mixing module#2998
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dyzheng merged 65 commits intodeepmodeling:developfrom Oct 9, 2023
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Feature: Add Pulay Mixing
Test: Update the unit tests of mixing.
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I add several comments. But overall there is a more important thing, it is, whether this PR is a refactor, or because it also brings new feature so it should be also a "Feature". If so, I guess more tests would be required...
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dyzheng
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Cant wait to see good performance brought about by this PR and on-coming our fully implementation of new DFT+U code
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these changes are due to conflicts resolve.
maki49
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Oct 11, 2023
* Fix: bug of NAN in SDFT * Refactor: add Mixing module temporarily; abacus_pw can be compiled now * <Feature> Add Pulay Mixing * Merge https://github.com/Qianruipku/abacus-develop/tree/hotfix2 * Merge https://github.com/Qianruipku/abacus-develop/tree/hotfix2 * Change examples/bsse/water/result.ref * fix compiling * fix bug of plain mixing * fix bug of broyden_mixing * change default pulay to broyden * add unit test * add DCOPY * <Fix> Update pulay mixing * <Test> Add unit tests for plain, pulay, and broyden mixing. * fix bug in relax & add reset function * Merge https://github.com/Qianruipku/abacus-develop/tree/hotfix2 * add reset for pulay * <Fix> Update Broyden and Pulay * <Test> Update the unit tests of mixing. * finish all tests about mixing module * delete useless cout * add mix_reset into test * mix_rho doesnot depend on iter * fix a bug in pulay * fix bug for exx calculation * fix unit test stuck * delete openmp in global function to fix stuck in UTs * add openmp for mixing * fix warning: On entry to DGEMV parameter number 6 had an illegal value * add code coverage for mixing * change UT name for mixing_test * add annotations for mixing * add global variable for mixing --------- Co-authored-by: sunliang98 <1700011430@pku.edu.cn>
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This PR also solved #3040 |
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In previous version "pulay" used simplified broyden method but is not the actual pulay method, so after this PR, all pulay should be replaced by broyden.
Fix #2768
Finish unit tests