v3.0.0: Towards AI+DFT

Release Note

This update focuses on new AI-assisted algorithms: the machine learning assisted functional model DeePKS, the feature of generating machine learning atomic interaction potential functions with DP-GEN, and the interface with DeepH which generates Hamiltonian based on machine learning methods. In addition, ABACUS implements new features such as Meta-GGA and Stochastic Density Functional Theory (SDFT). ABACUS has also made significant efficiency optimizations. In addition, a brand-new documentation website will further enhance the user experience.

Feature

• feature: add the output of .cube file in LCAO out_chg calculation by @pxlxingliang in #1310
• Feature: add xc_temperature input keyword for finite T functionals by @wenfei-li in #1227
• feature: output H/S matrix into a sub dir in md calculation by @YuLiu98 in #1258

Test

• test: arrange examples/ and move performance under tests/ by @pxlxingliang in #1241
• test: improve dflow_run.py by @hongriTianqi in #1338
• test: move PP_ORB under tests directory by @hongriTianqi in #1238

Bug fix

• Fix: std::tuple used but not included by @caic99 in #1255
• fix: add a space between keyword and value in OUT.XXX/INPUT by @pxlxingliang in #1341
• Fix: add induced charge term to the output of electrostatic potential by @sunml99 in #1265
• Fix: delete some unused INPUT parameters by @pxlxingliang in #1228
• fix: fix the output of fermi energy in charge density when nspin=2 by @pxlxingliang in #1306
• fix: gint bug when distance between atom and grid is exactly the ra… by @wenfei-li in #1246
• Fix: libxc compile flag not added by @caic99 in #1249
• Fix: minor bug in SCAN0 by @ouqi0711 in #1263
• Fix: modified some timer ticks by @dyzheng in #1253
• Fix: modified the warning info for nbands<ncpus by @ouqi0711 in #1219
• fix: no output of STRU_ION file when atoms fixed by @hongriTianqi in #1304
• Fix: nscf with hybrid functional 'hse' or 'pbe0' or 'scan0' by @dyzheng in #1280
• Fix: Remove redundant code for compensation charge module. by @ddhhss in #1259
• Fix: setting of k-points in NSPIN=2 has conflict with Pkpoints in numerical_basis.cpp by @dyzheng in #1224
• Fix: stuck when the specified number of atoms is larger than that listed in coordinate block by @ouqi0711 in #1236
• Merge: Update DFT+U & documentation for DFT+U and Wannier90 interface from abacusmodeling/abacus-develop/develop by @dyzheng in #1326
• Build: add back elpa version check by @caic99 in #1250
• Build: add gcc version check by @caic99 in #1251
• Build: add Libxc version check and docs by @caic99 in #1252
• Build: bump version to 3.0 by @caic99 in #1278
• Build: Make ABACUS-PW.x able to be compiled without LCAO  by @Qianruipku in #1271
• Build: revise some typos by @Qianruipku in #1322
• Build: Rewrite Makefile by @Qianruipku in #1293
• Build: won't download libxc on absent. by @caic99 in #1312
• Combination of dipole correction and compensating charge by @YuLiu98 in #1248
• dflow: strip possible && at end of env_cmd by @hongriTianqi in #1346
• wflow: fix a bug in dflow_run.py by @hongriTianqi in #1334
• wflow: improve dflow_run.py by @hongriTianqi in #1332
• workflow: add dflow script for examples by @hongriTianqi in #1329

Documentation

Our developers have elaborately prepared the all-new documentation website. Please refer to the "Full Changelog" part for changes on documentation.

Refactor

• refactor : absorb 'INPUTs ' into INPUT when generating DeePKS projectors by @wenfei-li in #1244
• refactor: add allocateRho func in elecstate module by @hongriTianqi in #1266
• refactor: add the output of lacked INPUT parameters in OUT.XXX/INPUT by @pxlxingliang in #1232
• Refactor: delete the useless INPUT parameters restart_mode and test_just_neighbor by @pxlxingliang in #1233
• Refactor: Remove the global variable global_pseudo_type. by @sunliang98 in #1247
• refactor:in the diago of dav, modify to diagonalize the subspace only on rank0 by @pxlxingliang in #1221

Full Changelog:

v2.3.5...v3.0.0