v3.9.0.1

What's Changed

Feature

• Feature: binary format of backup charge density by @YuLiu98 in deepmodeling#5782
• [Feature] Add col-major encapsulation for blas kernels and add some lacking kernels from blas by @Critsium-xy in deepmodeling#5790
• Feature: enable init_chg=file for metagga by @YuLiu98 in deepmodeling#5792
• [Feature] Add some GPU kernels to blas_connector by @Critsium-xy in deepmodeling#5799
• feature: parallel solve subspace diagonalization in dav_subspace by @pxlxingliang in deepmodeling#5549
• Feature: Support machine-learning based kinetic energy density functional for OFDFT by @sunliang98 in deepmodeling#5777
• [Feature] Complete all kernels' GPU implement in blas_connector.cpp by @Critsium-xy in deepmodeling#5833
• Feature: Add planewave parallization support for BPCG method by @Cstandardlib in deepmodeling#5849
• [Feature] Add vector_mul_vector, vector_div_vector and vector_add_vector in blas_connector and added some GPU tests. by @Critsium-xy in deepmodeling#5858
• [Feature] Add memory functions using AbacusDevice_t by @Critsium-xy in deepmodeling#5861
• Feature: add para_gemm to do parallel matrix multiply by @Qianruipku in deepmodeling#5870
• RT-TDDFT GPU Acceleration: RT-TD now fully support GPU computation by @AsTonyshment in deepmodeling#5773
• Feature: Make BPCG support band parallelism by @Qianruipku in deepmodeling#5873
• Solving linear equations to evolve the wave function in RT-TDDFT. by @ESROAMER in deepmodeling#5925
• First stage of add DSP FFT by @A-006 in deepmodeling#5878

Fix

• Fix: Reopen UT in HContainer output. by @ErjieWu in deepmodeling#5781
• Fix: correct the typo and format error in doc by @kirk0830 in deepmodeling#5788
• Fix: instable nonlocal pp in uspp by @YuLiu98 in deepmodeling#5798
• Fix: optimize lr_spectrum by @maki49 in deepmodeling#5805
• Fix some compile warnings about esolver by @maki49 in deepmodeling#5807
• Fix: Fix the Segmentation fault caused by zero atom case with LCAO basis. by @sunliang98 in deepmodeling#5821
• Fix: add const in module_lr by @maki49 in deepmodeling#5817
• [Fix] Fix the issue that single precision caculation is not runable on CUDA version by @Critsium-xy in deepmodeling#5825
• Fix: support negative value in parse_expression by @1041176461 in deepmodeling#5826
• Fix: dmin is replaced by dmax by @haozhihan in deepmodeling#5829
• Fix module_container test dependency on DCU by @Cstandardlib in deepmodeling#5838
• fix: memory leak when precision=single by @Qianruipku in deepmodeling#5839
• Fix: use gemm instead of einsum in BPCG by @Cstandardlib in deepmodeling#5827
• Fix a bug and a magic number in module_exx_symmetry by @maki49 in deepmodeling#5848
• Fix: wrong band output when kpar > 1 by @Qianruipku in deepmodeling#5847
• Fix: modify orb info manually by @YuLiu98 in deepmodeling#5853
• Fix the precision loss in Tensor output stream operator << by @AsTonyshment in deepmodeling#5866
• Fix:modify cheaktau type and add unittest by @A-006 in deepmodeling#5864
• Fix: Output a warning when the lattice vector is left-handed. by @sunliang98 in deepmodeling#5855
• Fix: Fixed a bug in RT-TDDFT where the electric field was not applied starting from the restart step by @AsTonyshment in deepmodeling#5877
• Fix: parse_expression for scientific notation by @1041176461 in deepmodeling#5882
• Fix: Solve mpi bug for DeePKS. by @ErjieWu in deepmodeling#5886
• Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS by @AsTonyshment in deepmodeling#5905
• Fix: wrong value of nmaxgr by @Qianruipku in deepmodeling#5906
• Fix: incorrect append mode for out_wfc_lcao by @YuLiu98 in deepmodeling#5914
• Fix: Update documentation for td_lcut parameter in RT-TDDFT by @AsTonyshment in deepmodeling#5917
• Fix: Add the correct RT-TDDFT electric field force acting on ions by @AsTonyshment in deepmodeling#5918
• Fix the wrong symmetry analysis at nspin=2 by @maki49 in deepmodeling#5926
• fix a bug about hcontainer in exx nscf by @maki49 in deepmodeling#5927
• Fix: useless output by @YuLiu98 in deepmodeling#5928
• Fix: fix cmake bug when USE_CUDA=1 and ENABLE_DEEPKS=1 by @dzzz2001 in deepmodeling#5929

Test

• Restore deepks unit test in gamma-only case and make H_V_delta have full size of Hamiltonian in multi-k case by @xuan112358 in deepmodeling#5785
• delete test print by @A-006 in deepmodeling#5795
• Tests: add checks for opening data files by hsolver tests by @Cstandardlib in deepmodeling#5823

Doc

• Doc: Enhance ocp and ocp_set documentation for clarity and error prevention by @AsTonyshment in deepmodeling#5896
• Docs: update docs about init_wfc by @YuLiu98 in deepmodeling#5912
• Update docs related to inputs, scf_thr and ase-abacus by @QuantumMisaka in deepmodeling#5922

Refactor

• Refactor:Move the relaxation part of the ucell function by @A-006 in deepmodeling#5767
• Refactor: Remove global dependence of some functions in DeePKS. by @ErjieWu in deepmodeling#5778
• Refactor: decrease uninitialized member values and the risk of memory leaks in abacus by @A-006 in deepmodeling#5755
• Refactor: Remove some redundant variables and global dependence in DeePKS. by @ErjieWu in deepmodeling#5791
• Refactor:Remove update_tau_pos in ucell by @A-006 in deepmodeling#5783
• Refactor: Enable the support of odd number of electrions in DeepKS orbital by @Liu-RX in deepmodeling#5793
• Refactor: update logic of init_chg by @YuLiu98 in deepmodeling#5801
• Refactor:remove cal_tau from ElecStateLCAO by @A-006 in deepmodeling#5802
• Refactor:Remove Ucell::update_pos_taud by @A-006 in deepmodeling#5794
• Refactor: refactor the constructors of Psi class by @haozhihan in deepmodeling#5761
• Refactor: Remove global dependence of descriptor, orbital_precalc, v_delta_precalc in DeePKS. by @ErjieWu in deepmodeling#5812
• Refactor: modify decimal digit of wfc to 8 by @YuLiu98 in deepmodeling#5820
• Refactor: Remove global dependence in force/stress calculation in DeePKS. by @ErjieWu in deepmodeling#5824
• Refactor: output true external_stress in dp/lj by @YuLiu98 in deepmodeling#5831
• Refactor:remove MPI part funcs of ucell by @A-006 in deepmodeling#5810
• Refactor: Use psi_initializer instead of wavefunc by @Qianruipku in deepmodeling#5775
• Remove TensorMap after cg call in HSolverPW by @Cstandardlib in deepmodeling#5797
• Refactor:Remove the read_atom_species and add read_lattice_constant by @A-006 in deepmodeling#5828
• Refactor: make module_lr/AX a general AO-to-MO transformer by @maki49 in deepmodeling#5834
• Refactor: Remove the global dependence of all remained functions in DeePKS. by @ErjieWu in deepmodeling#5835
• Refactor: Remove LCAO_Deepks from GlobalC. by @ErjieWu in deepmodeling#5844
• Refactor: remove GlobalC::Pkpoint by @Qianruipku in deepmodeling#5846
• Refactor: generalize the transition density matrix in module_lr by @maki49 in deepmodeling#5852
• Update pdm before outputting DeePKS labels by @xuan112358 in deepmodeling#5857
• [Refactor] Remove all ctx parameters in memory operators by @Critsium-xy in deepmodeling#5862
• Refactor: refactor npol, constructors and int *ngk of Psi class by @haozhihan in deepmodeling#5863
• Refactor: add XC_Functional::get_ked_flag() by @YuLiu98 in deepmodeling#5879
• Refactor: new gint module by @dzzz2001 in deepmodeling#5869
• Refactor ucell read_stru part by @A-006 in deepmodeling#5887
• Build(deps): Bump codecov/codecov-action from 4 to 5 by @dependabot in deepmodeling#5590
• Add const to rho_basis in PW forces by @maki49 in deepmodeling#5900
• Refactor: update assignment logic of ecutwfc and ecutrho by @YuLiu98 in deepmodeling#5907
• [Refactor] Remove all ctx in math_kernel_op by @Critsium-xy in deepmodeling#5934

Performance

• Perf: optimize the stream strategy in module_gint by @dzzz2001 in deepmodeling#5845
• Perf: modify openmp strategy in module_gint by @dzzz2001 in deepmodeling#5898
• Performance: Add CUDA Aware MPI by @Qianruipku in deepmodeling#5930
• Perf: optimize deepks functions cal_f_delta and cal_pdm by @dzzz2001 in deepmodeling#5933

Full Changelog: v3.9.0...v3.9.0.1