Merge recent abacus changes to deepmodeling#1
Merged
amcadmus merged 277 commits intodeepmodeling:masterfrom Mar 26, 2021
Merged
Merge recent abacus changes to deepmodeling#1amcadmus merged 277 commits intodeepmodeling:masterfrom
amcadmus merged 277 commits intodeepmodeling:masterfrom
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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
read descriptor basis
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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Apr 26, 2021
switch to developing in local branch
dyzheng
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Aug 27, 2021
update from branch develop
xinyangd
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Oct 14, 2022
fix the coulomb output for rpa when use multiprocess
Qianruipku
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in Qianruipku/abacus-develop
Apr 29, 2023
fix: segmental fault of sequential abacus
9 tasks
16 tasks
This was referenced Oct 7, 2024
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>
Fisherd99
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Mar 31, 2025
) * 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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in AroundPeking/abacus-develop
Nov 26, 2025
output projection mag
Fisherd99
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Dec 23, 2025
enable out_velocity for RPA
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