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History for examples - pplab/abacus-develop · GitHub

Commits

History for

Commits on Jul 1, 2025

Remove useless and outdated `write_psi_r_1` interface and improve related docs and examples (#6345)
AsTonyshment
authored
2260530

Commits on Jun 23, 2025

Reformat running log, delete 'printe' command in INPUT and fix the output eigenvalue information issue (#6326)
mohanchen
authored
80c5265

Commits on Jun 13, 2025

Change examples and update DOS files, etc. (#6291)
mohanchen
authored
725baaf

Commits on Jun 9, 2025

Update the 'get_s' command and related description. Update the 'DOS' output filenames. Move some functions in 'after_all_runners' to 'after_scf'. Change 'out_dm' to 'out_dmk' and change 'out_dm1' t…
mohanchen
authored
20142c8

Commits on May 10, 2025

Test: Add RT-TDDFT GPU integrate tests and fix some related bugs/typos (#6201)
AsTonyshment
authored
eb20d48

Commits on Mar 11, 2025

test: correct INPUT of examples/spin_polarized/ATOM (#5998)
pxlxingliang
authored
992f39e

Commits on Mar 10, 2025

Feature: Hybrid functionals for planewave basis (#5940)

authored
33d0b4f

Commits on Jan 18, 2025

Fix: Output a warning when the lattice vector is left-handed. (#5855)
sunliang98
authored
e927eab

Commits on Jan 6, 2025

Refactor: modify decimal digit of wfc to 8 (#5820)

YuLiu98
and
pre-commit-ci-lite[bot]
authored
1b49590

Commits on Dec 25, 2024

Feature: LR-TDDFT absorption spectrum in velocity gauge (#5760)
maki49
authored
0cdab49

Commits on Dec 11, 2024

Update Wannier90 interface document. (#5714)
jingan-181
authored
5280bd4

Commits on Nov 21, 2024

Test: correct the INPUT of examples/scf/lcao_Cu and the reference of examples/bsse/water (#5536)

pxlxingliang
and
kirk0830
authored
c650aa8

Commits on Nov 14, 2024

Additional explanations to the example files and fixing result.ref file in examples/bsse/water (#5484)
BariumOxide13716
authored
d3aa439

Commits on Nov 12, 2024

fixing the sigma value in example input files and adding comments to the ecutwfc keyword (#5451)
BariumOxide13716
authored
4835dd0

Commits on Nov 6, 2024

Fix: update the example of vdwd3 acoording to the latest impl. (#5418)
kirk0830
authored
d533ad5

Commits on Oct 18, 2024

Modify the berry phase document. (#5293)
jingan-181
authored
1a11dac

Commits on Oct 16, 2024

Feature: update new version of dav_subspace with higher performance (#5199)

authored
a5c35d9

Commits on Sep 17, 2024

Feature: RI-Hartree for LR-TDDFT benchmark with FHI-aims (#5084)

maki49
and
pre-commit-ci-lite[bot]
authored
6424f68

Commits on Sep 11, 2024

Feature: Space group symmetry for EXX based on LibRI v0.2.1.0 (#5063)

authored
bd0e6a6

Commits on Jul 26, 2024

Refactor DeepKS (the fourth one) (#4784)

mohanchen
and
pre-commit-ci-lite[bot]
authored
4372d33

Commits on Jul 25, 2024

update out_dos_lcao of '2' for output PDOS (#4782)
Chentao168
authored
54ab1c8

Commits on Jul 17, 2024

test: correct the inputs in /examples (#4717)
pxlxingliang
authored
f2d31f5

Commits on Jul 13, 2024

delete redundant setting in STRU (#4689)
Satinelamp
authored
ec34b28

Commits on Jul 12, 2024

Feature: LR-TDDFT (#4472)

maki49
and
pre-commit-ci-lite[bot]
authored
738af01

Commits on Jun 12, 2024

test: update the path of SR.csr in examples/matrix_hs/out_s_multik/run.sh (#4352)
pxlxingliang
authored
6e364cd

Commits on Jun 11, 2024

refactor: separate the print_psi from wfc_2d_to_grid and remove the invalid call (#4268)

pxlxingliang
and
mohanchen
authored
e8332b4

Commits on Jun 8, 2024

Refactor: redesign the constructor and member variables of davsubspace class (#4330)

haozhihan
and
mohanchen
authored
824d71a

Commits on May 30, 2024

test: modify the script to read energy from running_wcf_xx.log in example/bsse (#4259)
pxlxingliang
authored
ec9cc5e

Commits on May 26, 2024

Modify the input files of examples/interface_wannier90 to run the Wannier90 interface correctly. (#4236)
jingan-181
authored
00f142d

Commits on May 15, 2024

Feature: Add PEXSI Support for Gamma Only LCAO Calculation (#3561)

authored
6138a50

Commits on May 12, 2024

Feature: compute module_gint by GPU (#4109)

authored
a2798b2

Commits on May 11, 2024

Docs: delay release of deltaspin due to bugs (#4146)
hongriTianqi
authored
4066253

Commits on Mar 29, 2024

Fix mistakes in TDDFT docs (#3841)
ESROAMER
authored
026bfd8

Commits on Feb 23, 2024

fix nbands<ncpus in atom example (#3636)
WHUweiqingzhou
authored
dfbe021

Commits on Feb 7, 2024

Feature: TDDFT velocity gague (#3576)
ESROAMER
authored
b216ff0

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