Feature: DeltaSpin for LCAO and PW base and DFTU for PW, both collinear and noncollinear spin (code change and UTs)#7384

Merged

mohanchen merged 46 commits into

deepmodeling:developfrom

dyzheng:feat/port-dftu-ds-code-v4

Jun 15, 2026

Commits on May 28, 2026

Commits on Jun 1, 2026

Merge branch 'develop' of github.com:deepmodeling/abacus-develop into feat/port-dftu-ds-code-v4
dyzheng
committed

Commits on Jun 3, 2026

fix: add npol==1 branch to CUDA DFT+U onsite_op kernel
dyzheng
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fix(ROCm): add npol==1 branch to DFT+U onsite_op kernel
dyzheng
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fix: add spin_sign to npol==1 force/stress in CPU kernels
dyzheng
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fix: don't mutate target_mag_ in direction_only mode
dyzheng
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fix: hoist per-atom resize calls before early continue in dftu.cpp
dyzheng
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fix: remove stray diagnostic std::cout from STRU parse path
dyzheng
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fix: fix empty timer and add MPI sync in mix_uom
dyzheng
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fix: remove incomplete lambda_strategy files
dyzheng
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fix: drop non-existent cuSOLVER trtri fallback for CUDA < 11
dyzheng
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fix: fill D_I column-major in cal_PI_sub for correct zgemm result
dyzheng
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fix: make OperatorLCAO::set_current_spin virtual
dyzheng
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fix: correct nspin=4 locale read-from-file access pattern in dftu_lcao.cpp
dyzheng
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fix: collapse 37 duplicate remove_definitions(-D__CUDA) to one line
dyzheng
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fix: move parameter.h include from force_op.h and stress_op.h to cpp files
dyzheng
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fix: move parallel_orbitals.h and klist.h from elecstate_lcao.h to cpp
dyzheng
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fix: remove references to deleted lambda_update_strategies files from test CMakeLists
dyzheng
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fix: remove dead becp cache state (becp_ready_, ik_becp_, is_becp_ready, invalidate_becp)
dyzheng
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fix: remove dead cal_VU_pot_pw stub and declaration
dyzheng
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fix: add npol==1 branches to GPU force/stress onsite kernels
dyzheng
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fix: restore nspin>=2 validation for sc_mag_switch
dyzheng
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fix: set autoset magnetization along z-axis for nspin==2
dyzheng
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fix: correct Hubbard energy weight for nspin==1 in PW DFT+U
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fix: add isk parameter to DeltaSpin force/stress kernels, fix build errors
dyzheng
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fix: remove orphaned DeltaSpin stress kernel code from CUDA stress_op.cu
dyzheng
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fix: inline set_current_spin in OperatorLCAO header, fix test linker errors
dyzheng
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Commits on Jun 4, 2026

Commits on Jun 9, 2026

Commits on Jun 13, 2026

Commits on Jun 14, 2026

fix(deltaspin): add missing test fixture classes in deltaspin_core_test
dyzheng
committed

Commits on Jun 15, 2026

Merge branch 'develop' into feat/port-dftu-ds-code-v4
mohanchen
authored