v3.6.4

What's Changed

Doc

• correct the description of angle1 and angle2 in stru.md by @pxlxingliang in #4213

Feature

• loading equivariant deepks model by @wenfei-li in #4137

Feature

• Add PEXSI Support for Gamma Only LCAO Calculation by @Flying-dragon-boxing in #3561
• compute module_gint by GPU by @dzzz2001 in #4109
• enable uspp in upf100 format by @YuLiu98 in #4151
• enhance PSI Constructor: Lower Peak Device Memory Usage by @denghuilu in #4154
• set OpenMP thread num to a proper default value by @caic99 in #3943

Fix

• add ModuleBase::timer::tick("Symmetry","analy_sys"); by @PeizeLin in #4221
• address single precision error of dcu by @denghuilu in #4201
• default and force set symmetry=0 with efield by @maki49 in #4209
• enable out_mat_r in nscf calculation by @dyzheng in #4084
• fix HR output in tddft by @ESROAMER in #4150
• fix add-Hexx condition and remove the redundant OperatorEXX in NSCF by @maki49 in #4186
• fix compiling failure in CI test by @Critsium-xy in #4198
• fix intel compiler warnings by @denghuilu in #4166
• fix wrong output of S(k) in TDDFT calculation by @AsTonyshment in #4148
• memory: modify hpsi interface in diagH_subspace_init func by @haozhihan in #4167
• recover the behavior of print_tau for ase interface by @kirk0830 in #4197
• revert "Test: supplementary use of Memory::record to record memory (#4129) by @dyzheng in #4189
• various matrix elements calculations in orbital generation by @jinzx10 in #3940
• wrong memory record in vkb by @dyzheng in #4206

Refactor

• SphericalBesselTransformer cleanup by @jinzx10 in #4152
• Update ESolver by @mohanchen in #4157
• clean up BLACS initialization in Parallel_2D by @jinzx10 in #4207
• more light-weighted formatter library by @kirk0830 in #4114
• optimize cast_memory_op by @denghuilu in #4160
• refactor psi::memory namespace and add module_device in module_base by @haozhihan in #4141
• remove template on relax_driver by @hongriTianqi in #4172
• replace GlobalC in module_gint by @A-006 in #4164

Test

• supplementary use of Memory::record to record memory by @Religious-J in #4129
• zdot_real_op (and some other math ops) benchmark on cpu by @Critsium-xy in #3840

New Contributors

• @Flying-dragon-boxing made their first contribution in #3561
• @Religious-J made their first contribution in #4129

Full Changelog: v3.6.3...v3.6.4