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Intermittent MPI deadlock / MPI_ERR_TRUNCATE in LCAO nscf hybrid functional calculations with
init_chg = dmBugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFTEXX and lr-TDDFTRelated to EXX or lr-TDDFTRelated to EXX or lr-TDDFTStatus: Open.#8034 In deepmodeling/abacus-develop;Refactor read_cube.cpp needed
RefactorRefactor ABACUS codesRefactor ABACUS codesThe Absolute ZeroReduce the "entropy" of the code to 0Reduce the "entropy" of the code to 0Status: Open.#8029 In deepmodeling/abacus-develop;Clean up the tests, add needed new tests, such as those related to DFT+U
DFT+UIssues related to DFT plus U functionIssues related to DFT plus U functionTests/ExamplesIssues/PR related to unit tests and integrate testsIssues/PR related to unit tests and integrate testsStatus: Open.#8028 In deepmodeling/abacus-develop;Memory leak in OperatorEXXPW when ik > nks triggers early return
BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFTEXX and lr-TDDFTRelated to EXX or lr-TDDFTRelated to EXX or lr-TDDFTStatus: Open.#8022 In deepmodeling/abacus-develop;Plane-wave basis header dependencies
RefactorRefactor ABACUS codesRefactor ABACUS codesStatus: Open.#8010 In deepmodeling/abacus-develop;Exx stress calculation is much slower than force.
EXX and lr-TDDFTRelated to EXX or lr-TDDFTRelated to EXX or lr-TDDFTPerformanceIssues related to fail running ABACUSIssues related to fail running ABACUSStatus: Open.#8009 In deepmodeling/abacus-develop;Has ABACUS implemented the exchange-correlation kernel of the SCAN & r2SCAN functional?
QuestionsRaise your quesiton! We will answer it.Raise your quesiton! We will answer it.Status: Open.#8002 In deepmodeling/abacus-develop;Charge-density restarts: G-space truncation and different SCF convergence with binary and cube files
Input&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT detailsQuestionsRaise your quesiton! We will answer it.Raise your quesiton! We will answer it.Status: Open.#7999 In deepmodeling/abacus-develop;LibXC GGA potential is zeroed below rho=1E-6 (including the vrho term), shifting unoccupied states of finite systems - follow-up of #4695 / #4863
QuestionsRaise your quesiton! We will answer it.Raise your quesiton! We will answer it.Useful InformationUseful information for others to learn/studyUseful information for others to learn/studyStatus: Open.#7996 In deepmodeling/abacus-develop;Feature Request: Support simultaneous ion-cell BFGS for cell relaxation
Features NeededThe features are indeed needed, and developers should have sophisticated knowledgeThe features are indeed needed, and developers should have sophisticated knowledgeGeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxationStatus: Open.#7970 In deepmodeling/abacus-develop;Code quality: hamilt::Ekinetic (PW) and hamilt::EKinetic (LCAO) are different class templates differing only by letter case
RefactorRefactor ABACUS codesRefactor ABACUS codesStatus: Open.#7930 In deepmodeling/abacus-develop;[Feature Request] Export density-independent LCAO H0 for HamGNN without SCF iterations
Input&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT detailsInterfacesInterfaces with other packagesInterfaces with other packagesMachine Learning & AIIssues related to AIIssues related to AIStatus: Open.#7922 In deepmodeling/abacus-develop;