Merge recent abacus changes to deepmodeling#1
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1.1 src_lcao/exx_opt_orb.cpp 1.2 src_external/src_test/test_function.h
1.1 src_lcao/conv_coulomb_pot_k.h 1.2 src_lcao/exx_lcao.h 1.3 src_lcao/exx_lcao.cpp 1.4 input.h 1.5 input.cpp 1.6 input_conv.cpp
1.1 src_lcao/exx_abfs-parallel-communicate-hexx.h 1.2 src_lcao/exx_abfs-parallel-communicate-hexx-allreduce2.cpp 1.3 src_global/global_function.h
1.1 source/src_lcao/exx_abfs-parallel-distribute-htime.cpp 1.2 tools/SIAB-v2/1_Source_CXX11/src_spillage/main.cpp
1.1 src_lcao/exx_abfs-pca.cpp
1.1 src_lcao/exx_abfs-util.h 1.2 src_lcao/exx_abfs-util.cpp 1.3 Makefile 1.4 Makefile.Objects 1.5 Makefile.system 1.6 src_lcao/exx_abfs.h 1.7 src_lcao/exx_abfs-io.h 1.8 src_lcao/exx_abfs-io.cpp 1.9 src_lcao/exx_abfs-parallel.h 1.10 src_lcao/exx_abfs-parallel-communicate-hexx.h 1.11 src_lcao/exx_abfs-parallel-communicate-hexx.cpp 1.12 src_lcao/exx_lcao.h 1.13 src_lcao/exx_lcao.cpp
Conflicts: ABACUS.1.0.0/source/Makefile.vars ABACUS.1.0.0/source/input.cpp ABACUS.1.0.0/source/src_lcao/local_orbital_ions.cpp ABACUS.1.0.0/source/src_lcao/use_hamilt_matrix.h ABACUS.1.0.0/source/src_pw/energy.cpp ABACUS.1.0.0/source/src_pw/global.h
Conflicts: ABACUS.1.0.0/source/src_global/lapack_connector.h ABACUS.1.0.0/source/src_lcao/gint_gamma_rho.cpp ABACUS.1.0.0/source/src_lcao/gint_gamma_vl.cpp ABACUS.1.0.0/source/src_lcao/local_orbital_charge.cpp ABACUS.1.0.0/source/src_lcao/local_orbital_elec.cpp ABACUS.1.0.0/source/src_pw/charge_mixing.cpp ABACUS.1.0.0/source/src_pw/charge_pulay.cpp ABACUS.1.0.0/source/src_pw/electrons.cpp ABACUS.1.0.0/source/src_pw/unitcell.cpp ABACUS.1.0.0/source/src_pw/wavefunc_in_pw.cpp
1.1 src_lcao/exx_lcao.h 1.2 src_lcao/exx_lcao.cpp
Conflicts: ABACUS.1.0.0/source/input.cpp ABACUS.1.0.0/source/src_lcao/local_orbital_elec.cpp ABACUS.1.0.0/source/src_pw/electrons.cpp ABACUS.1.0.0/source/src_pw/global.h ABACUS.1.0.0/source/src_pw/potential.cpp
src_lcao/local_orbital_ions.cpp src_lcao/local_orbital_elec.cpp input_conv.cpp
src_lcao/exx_abfs-parallel-communicate-dm3.h src_lcao/exx_abfs-parallel-communicate-dm3.cpp src_lcao/exx_abfs-parallel-communicate-dm3-allreduce.cpp Makefile Makefile.Objects src_lcao/exx_lcao.h src_lcao/exx_lcao.cpp src_lcao/exx_abfs-parallel.h src_lcao/exx_abfs-parallel-communicate-hexx.h src_lcao/exx_abfs-parallel-communicate-hexx-allreduce2.cpp src_lcao/abfs.h src_lcao/abfs.cpp src_lcao/abfs-template.h
1. add cutoff function for correlation functional 2. modify the old libxc interface to the new one
modified: src_pw/potential_libxc.h 1. add #ifdef TEST_LIBXC and #endif
Conflicts: ABACUS.1.0.0/source/src_lcao/gint_gamma_vl.cpp ABACUS.1.0.0/source/src_lcao/local_orbital_elec.cpp
…"nelec", "ocp", "ocp_set" in INPUT or not
1.1 src_lcao/exx_abfs-parallel-communicate-dm3-allreduce.cpp
Conflicts: ABACUS.develop/source/src_lcao/force_lcao.cpp ABACUS.develop/source/src_lcao/local_orbital_elec.cpp
1.1 src_pw/potential_libxc.h 1.2 src_pw/potential_libxc.cpp 1.3 src_pw/potential.cpp
output 5D overlap table between lcao and descriptor orbitals
…f cauchy or schwarz to false. 2. set the default input newdm = 1
mohanchen
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switch to developing in local branch
dyzheng
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Aug 27, 2021
update from branch develop
xinyangd
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fix the coulomb output for rpa when use multiprocess
Qianruipku
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Apr 29, 2023
fix: segmental fault of sequential abacus
9 tasks
16 tasks
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Critsium-xy
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mohanchen
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* Link mtblas library * Add mtblas gemm kernel usage * Finish memory_op on dsp * Update CMakeLists * Add compilation script * Fix warnings * Fix install script * Initialize DSP hardware * Replace gemm in math_kernel * Fix CMakeLists Bug * Fix bugs #1 * Fix bug 2 * Fix link to shared library error * Stop use gemm_mt globally * Modify op usage * Fix bug * Fix template usage * Fix compilation * Replace all dav_subspace gemm kernels --------- Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
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) * Link mtblas library * Add mtblas gemm kernel usage * Finish memory_op on dsp * Update CMakeLists * Add compilation script * Fix warnings * Fix install script * Initialize DSP hardware * Replace gemm in math_kernel * Fix CMakeLists Bug * Fix bugs deepmodeling#1 * Fix bug 2 * Fix link to shared library error * Stop use gemm_mt globally * Modify op usage * Fix bug * Fix template usage * Fix compilation * Replace all dav_subspace gemm kernels --------- Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
AroundPeking
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Nov 26, 2025
output projection mag
Fisherd99
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enable out_velocity for RPA
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* Refactor: Restructure tools/ directory for clarity and fix include analysis script This commit consolidates three previous commits (#1, #2, #3) into a single comprehensive refactor of the tools/ directory, addressing both organizational structure and a path-related bug in the code analysis script. 1. tools/ directory reorganization - Group all numerical atomic orbital (NAO) generation tools under 01_NAO_generation/, including: * SIAB/ (Simulated Annealing method in C++) * pytorch/ and pytorch_dpsi/ (PyTorch gradient methods) * pytorch_gradient_source/ (original PyTorch implementation) * lcao_bash/ and abfs_bash/ (bash-based orbital generators) * qo/ (quasiatomic orbital generation) * Generate_Orbital_AllInOne.sh (main entry script) * examples/ (example input files) - Move all post-processing and visualization tools under 02_postprocessing/: * rt-tddft-tools/, stm/, average_pot/, selective_dynamics/, plot-tools/ - Place source code analysis tools under 03_code_analysis/ - Rename windows/ to 04_windows_installation/ for consistency - Use numerical prefixes (01_, 02_, 03_, 04_) to define a clear order - Use git mv to preserve file history throughout the refactor 2. New tools/README.md - Add a comprehensive README with directory tree, quick start guide and tool descriptions 3. Fix generate_include_analysis.py path bug - The script computed repo_root using os.path.dirname(script_dir), assuming the script lived in tools/. After moving to tools/03_code_analysis/, this resolved to tools/ instead of the repository root, causing os.walk to find no source files. - Update to os.path.dirname(os.path.dirname(script_dir)) to correctly resolve the repository root from the new script location. Combined previous commits: 6e3b7954c add code analysis python file 546d7cd76 update tools 92094b81d update * Fix: Update path references in docs and source code after tools/ directory restructuring After the tools/ directory reorganization, several path references in documentation and source code were still pointing to the old directory structure. This commit updates all hardcoded paths to match the new organization: 1. docs/advanced/windows_installer.md - tools/windows/ → tools/04_windows_installation/ (3 occurrences) 2. docs/advanced/input_files/input-main.md - tools/average_pot/aveElecStatPot.py → tools/02_postprocessing/average_pot/aveElecStatPot.py 3. docs/parameters.yaml - tools/average_pot/aveElecStatPot.py → tools/02_postprocessing/average_pot/aveElecStatPot.py 4. source/source_io/module_qo/to_qo_kernel.cpp - /tools/qo/postprocess.py → /tools/01_NAO_generation/qo/postprocess.py 5. source/source_basis/module_nao/atomic_radials.cpp - Update SIAB/PyTorchGradient paths to 01_NAO_generation/pytorch and 01_NAO_generation/SIAB 6. source/source_io/module_parameter/read_input_item_output.cpp - tools/average_pot/aveElecStatPot.py → tools/02_postprocessing/average_pot/aveElecStatPot.py * add a threshold in 17_DS_DFTU/01_LCAO_SPIN_S2_Z --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn> Co-authored-by: Xiaoyang Zhang <tsfxwbbzxy@163.com>
Sereiner-stu
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