LTSv3.10.0

BUG FIX

• Fix: Reopen UT in HContainer output. by @ErjieWu in #5781
• Fix: correct the typo and format error in doc by @kirk0830 in #5788
• Fix 1. get_pchg with nspin=4 and 2. out_mul with DFT+U and 3. fix updates in develop branch by @dyzheng in #5859
• Fix: modify orb info manually by @YuLiu98 in #5853
• Fix: parse_expression for scientific notation by @1041176461 in #5882
• Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS by @AsTonyshment in #5905
• Fix a bug and a magic number in module_exx_symmetry by @maki49 in #5848
• Fix the wrong symmetry analysis at nspin=2 by @maki49 in #5926
• Fix a bug about hcontainer in exx nscf by @maki49 in #5927
• Fix: fix cmake bug when USE_CUDA=1 and ENABLE_DEEPKS=1 by @dzzz2001 in #5929
• Fix: Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf by @AsTonyshment in #5970
• Fix : out_mat_dh will lead to different result with MPI-1core with MPI-4core by @xuan112358 in #6018
• Fix: Enhance the warning message when the XC name cannot be recognized. by @sunliang98 in #6025
• Update latest Intel oneAPI default compiler for cxx by @Cstandardlib in #6035
• Fix: Angular momentum quantum number check in reading SOC pseudopot file by @AsTonyshment in #6027
• Fix: directly enter exx loop when init_wfc=="file" by @maki49 in #6019
• Fix: DFT+U force&stress with orbital_corr of some elements are -1 by @dyzheng in #6049
• Fix: add the print header for cusolvermp in scf info by @kirk0830 in #6038
• Fix an output for debug by @maki49 in #6066
• Fix: add a check before calculating EXX force by @maki49 in #6067
• Fixing problem for running meta functionals with kinetic energy density mixed by @BariumOxide13716 in #6071
• Fix: modify warning output by @dzzz2001 in #6074
• Fix: Fix the Segmentation fault caused by zero atom case with LCAO basis. by @sunliang98 in #5821
• Fix: add const in module_lr by @maki49 in #5817
• Fix: support negative value in parse_expression by @1041176461 in #5826
• Fix: dmin is replaced by dmax by @haozhihan in #5829
• Fix a bug and a magic number in module_exx_symmetry by @maki49 in #5848

Others

• 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
• Feature: binary format of backup charge density by @YuLiu98 in deepmodeling#5782
• Refactor: Remove some redundant variables and global dependence in DeePKS. by @ErjieWu in deepmodeling#5791
• [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
• Refactor:Remove update_tau_pos in ucell by @A-006 in deepmodeling#5783
• Feature: add nbands_mul for setting multiply for default nbands and fix initial mag for SOC by @dyzheng in deepmodeling#5946
• test: correct INPUT of examples/spin_polarized/ATOM by @pxlxingliang in #5998
• Perf: optimize the stream strategy in module_gint by @dzzz2001 in #5845
• Perf: modify openmp strategy in module_gint by @dzzz2001 in #5898
• Doc: Enhance ocp and ocp_set documentation for clarity and error prevention by @AsTonyshment in #5896
• Docs: update docs about init_wfc by @YuLiu98 in #5912
• Perf: inline function of complexarray by @dzzz2001 in #5964
• Doc: add OpenMPI usage recommendations and fix doc error by @dzzz2001 in #5965
• Test: fix Dockerfile.intel by @pxlxingliang in #5999
• Doc: fix the format by @WHUweiqingzhou in #6008
• Feature: support the default as the value of dft_functional when initialize vdw by @kirk0830 in #5949
• Optimize: Compilation time of vdwd3_autoset_xcparam.cpp by @Qianruipku in #6042
• Perf: openmp for cal_force_stress by @dzzz2001 in #5956
• Perf: optimize cal_DMR and folding_HR by @dzzz2001 in #6068
• update to version 3.10.0 by @dyzheng in #6077

Full Changelog: deepmodeling/abacus-develop@v3.9.0...LTSv3.10.0