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Pull requests: deepmodeling/abacus-develop

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Pull requests list

Perf: optimize the performanace of psi_initializer with omp
#5146 opened Sep 20, 2024 by kirk0830 • Draft
4 tasks
1
Fix: support kpar > 1 case to write rhog
#5145 opened Sep 20, 2024 by kirk0830 Loading…
1
Toolchain 202403
#5144 opened Sep 20, 2024 by QuantumMisaka Loading…
4 tasks
1
Fix read/write HexxR at nspin=4
#5142 opened Sep 20, 2024 by maki49 Loading…
1
Feature: Support outputting real space wave functions in Gaussian CUBE format
#5140 opened Sep 19, 2024 by AsTonyshment • Draft
1
15
Feature: Calculate and output electron localization function (ELF) with KSDFT and OFDFT
#5139 opened Sep 19, 2024 by sunliang98 Loading…
4 tasks
10
Refactor: consistent order of hpsi
#5134 opened Sep 18, 2024 by Cstandardlib Loading…
1
Refactor: add CalAtomsInfo to modify parameter
#5132 opened Sep 18, 2024 by Qianruipku Loading…
Refactor: Unify the interfaces of Pulay terms of force and stress
#5130 opened Sep 18, 2024 by maki49 Loading…
5
Add parallelization to atomic neighborhood construction
#5125 opened Sep 18, 2024 by LiuXiaohui123321 Loading…
1 of 4 tasks
1
Refactor ModuleIO::read/write_cube()
#5109 opened Sep 15, 2024 by PeizeLin Loading…
1
Fix: If the number of NAOs for an angular momentum is 0, filter the NAOs in exx Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
#5092 opened Sep 12, 2024 by PeizeLin Loading…
1
Refactor: move functions with libxc in class XC_Functional to namespace XC_Functional_Libxc
#5064 opened Sep 8, 2024 by PeizeLin Loading…
12
Fix: add energy_stable_count to ensure energy threshold is really achieved
#5012 opened Aug 28, 2024 by hongriTianqi Loading…
3 tasks done
1
5
Feature: force and stress can be calculated with PW code
#4894 opened Aug 7, 2024 by dyzheng Loading…
4 tasks
1
13
Fix: calculate energy density matrix using 0.5(S^-1HD + DHS^-1)
#4879 opened Aug 6, 2024 by dyzheng • Draft
4 tasks
1
Fix: eigen-decomposition with nearly singular overlap matrix (experimental)
#4837 opened Jul 30, 2024 by jinzx10 • Draft
1
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