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

v2.3.5

Release Note

Feature

• Feature: added optional value "-1" for variable "symmetry" for no time-reversal symmetry by @dyzheng in #1194
• perf: allow soc in the accelerated vnl which also fixes a bug in the old vnl by @wenfei-li in #1214
• Feature: use new interface part in GENELPA for ABACUS's genelpa feature by @pplab and @caic99 in #1213

Test

• Test(performance): correct the reference result by @pxlxingliang in #1192
• Test: update test script by @caic99 in #1201

Bug fix

• Fix: Add calculation for compensating charge energy and force. by @ddhhss in #1193
• Fix: delete hpsi before new one in operator.h by @pxlxingliang in #1196
• Fix: Out-of-bounds memory access in v_compensating. by @ddhhss in #1200
• Fix: serial version by @lyb9812 in #1202
• Fix：Bug in parallel computing of compensating force. by @ddhhss in #1204
• Fix: SOC calculation in PW code would caused nan by @dyzheng in #1212

Documentation

• Docs: fix pp dead link by @caic99 in #1205
• Docs: remove garbled characters. by @caic99 in #1206
• Docs: note to use the develop branch of phonopy by @hongriTianqi in #1208
• Docs: add hands-on examples and input keywords for implicit solvation model by @sunml99 in #1215

Full Changelog: v2.3.4...v2.3.5

v2.3.4

Features

• Feature: plot different contributions of atomic orbitals in PBANDS by @1041176461 in abacusmodeling#174
• Feature: add openmp in ORB_table_phi::cal_ST_Phi12_R() by @PeizeLin in abacusmodeling#175
• Feature: log math lib info by @caic99 in #1172
• Feature: build libxc in the absence of local install by @caic99 in #1173
• Feature: add force correction for implicit solvation model by @sunml99 in #1174
• Performance: Optimize SDFT to use less Chebyshev expansions by @Qianruipku in #1179
• Performance: accelerate stochastic DOS by @Qianruipku in #1185
• Feature: add dpgen autotest example by @hongriTianqi in #1189

Refactor

• Refactor: fully decouple esolver and relaxation, and build a new module: module_relaxation by @wenfei-li in #1170 and #1186
• Refactor: modified Operator::hPsi(), hpsi memory arranged outside by @dyzheng in #1188

Bug fix

• Fix: a error of mem_saver=1 with ks_solver=cg has been fixed by @dyzheng in #1168
• Fix: fix bug in 2nd order charge extrapolation by @wenfei-li in #1169
• Fix: do delete before new tau_original in atom_spec.cpp by @pxlxingliang in #1175
• Fix: Veff error when MPI_threads larger than nz by @dyzheng in #1183
• Fix: bug in envelop function by @wenfei-li in #1186
• Fix: Scan error when MPI_threads larger than nz by @Qianruipku in #1187
• Fix: updated key word of total time and replace "-eq" with "==" by @dyzheng in #1190

Documentation

• docs: update input parameters in input-main.md: exx_separate_loop, exx_hybrid_step, exx_lambda by @1041176461 in abacusmodeling#174
• docs: update libxc keyword in install.md by @PoloTier abacusmodeling#178
• docs: fix dead links in deepks installation by @caic99 in #1176
• docs: update ambiguous phrases by @caic99 in #1178
• docs: update gcc requirements by @caic99 in #1180

Full Changelog: v2.3.3...v2.3.4

v2.3.3

Features

• Feature: Add electronic conductivities for SDFT by @Qianruipku in #1101
• Feature: Optimize stochastic Kubo-Greenwood by @Qianruipku in #1130
• Feature: Add Kubo-Greenwood and DOS calculation for SDFT by @Qianruipku in #1136
• feature : mGGA in LCAO basis by @wenfei-li in #1135
• add the check of structure by @pxlxingliang in #1139
• perf: accelerate nonlocal force for multik by @wenfei-li in #1148
• Merge : develop branch and TDDFT branch by @lyb9812 in #1008
• Merge : TDDFT branch by @lyb9812 in #1138

Bug fix

• Fix(gint): temp value may be unitialized by @caic99 in #1124
• Fix: template init failure on clang (#951) by @caic99 in #1122
• Fix(sph_bessel): using correct abs function for float by @caic99 in #1123
• Fix: nscf need smaller diag_ethr than scf by @Qianruipku in #1137
• fix : removed unnecessary part from get_S;close mGGA stress for nspin = 2 by @wenfei-li in #1144
• fix : cutoff for grho by @wenfei-li in #1145
• fix unstablity in sdft md by @Qianruipku in #1142
• fix: kpar>1 & basis=lcao not supported yet by @hongriTianqi in #1147
• Fix: HSE without exx_separate_loop by @dyzheng in #1153
• fix: generate KPT file when pw calculation is used with gamma_only = 1 by @wenfei-li in #1152
• Fix: use vector to avoid compiler error on clang by @caic99 in #1155
• fix : increase mxr in Ewald, in case by @wenfei-li in #1159
• fix: no update of STRU_NOW.cif if only 1 ion step in 1 cell step by @hongriTianqi in #1160
• fix : error in tddft codes by @lyb9812 in #1161
• fix: memory leak in LCAO calculations by @wenfei-li in #1163

Build & test

• test: add exit in XXX_parallel_test.sh when running error by @pxlxingliang in #1126
• Build: add executable file to docker image by @caic99 in #1157

Documentation

• output: modify warning pattern by @hongriTianqi in #1134
• docs: fix dead link in markdown files by @caic99 in #1140
• Docs: add usage for docker images by @caic99 in #1143
• docs: fix a typo in features.md by @Satinelamp in #1151
• docs: update dpgen.md by @hongriTianqi in #1156
• Update input-main.md by @ouqi0711 in #1167

Full Changelog: v2.3.2...v2.3.3

v2.3.2

Features

• feature: add electronic conductivities for SDFT by @Qianruipku in #1101
• accelerated davidson diagonalization method using new Operator for a example @dyzheng in #1108 #1116 #1118
• enabled ABACUS-DPGEN interaface by @hongriTianqi and @pxlxingliang in #1110
• enabled ABACUS-Phonopy interaface by @hongriTianqi and @1041176461 in #1111

Bug fix

• fix: berry phase calculation in LCAO base with nscf calculation by @dyzheng in #1097
• fix: missed Perdew-Wang correlation part for PBE0 functional by @ouqi0711 in #1103
• fix: dos plotting bug in plot-tools and delete nk_in<10000 assertion in ABACUS by @1041176461 in #1120 (see also abacusmodeling#167)
• add Sphere truction of coulomb in HF/PBE0 by @Srlive1201 in #1120 (see also abacusmodeling#170)
• fix: makefile error for new Operator by @dyzheng in #1127

Refactor

• refactor: Operator for PW base by @dyzheng in
  #1108 #1116 #1118

Build & Test

• build: add python3 as requirement by @caic99 in #1091
• build: fix elpa version detection by @caic99 in #1092
• test (integrated): add the case name of H/S in CASES by @pxlxingliang in #1093
• test (integrated):verify wfc_lcao by comparing file and modulo value for k @pxlxingliang in #1098
• fix : support for makefile by @wenfei-li in #1099
• CI: add building tests for PR by @caic99 in #1100
• build: update intel image to ubuntu 22.04 by @caic99 in #1102
• build: update cuda image to ubuntu 22.04 by @caic99 in #1104
• build: use public docker registry address by @caic99 in #1113

Documentation

• docs: add docs for abacus-dpgen interface by @1041176461 in #1110
• docs: add docs for abacus-phonopy interface by @1041176461 in #1111
• docs: update installing manual by @caic99 in #1114
• docs: change issue templates to issue form by @haozhihan in #1115

Full Changelog: v2.3.1...v2.3.2

v2.3.1

Features

• implemented mgga in lcao basis; fixed a few bugs in mgga in PW basis by @wenfei-li in #1055

Bug Fix

• Fix warnings and errors when compiling UT with g++-11 by @caic99 in #1064
• fix(symmetry):remove space group with translation in rho_symmetry by @pxlxingliang in #1066
• fix charge extrapolation method by @YuLiu98 in #1060
• Fix the problem that HR and SR sparse matrices are not output when out_mat_hs2=1. by @jingan-181 in abacusmodeling#158
• modify RPBE to PBE_R corresponding to revPBE functional by @1041176461 in abacusmodeling#160
• fix bug in LCAO_Hamilt::calculate_HR_exx_sparse() by @PeizeLin in abacusmodeling#161
• Fix&Test: upf100 pseudopotential reading bug, related case is added to CI by @dyzheng in #1050

Refactor

• Refactor: added Operator for PW code, removed use of hamilt_pw_old.cpp by @dyzheng in #1062
• refactor: deliver warning in output when zvalence too large by @hongriTianqi in #1063

Build & Test

• Build: introduce new CI container by @caic99 in #1065
• Build: refactor cereal module by @caic99 in #1076
• Test(integrate): add omp thread number support by @caic99 in #1077
• Build: add python3 to test image by @caic99 in #1078
• test(integrate):the test of output of H/S and H(R)/S(R) matrixs by @pxlxingliang in #1084
• Fix&Test: scan functional in PW code and added test case 116_PW_scan_Si2 by @dyzheng in #1089

Documentation

• docs: improve dos, add BSSE and wfc in example dir by @hongriTianqi in #1083

Full Changelog: v2.3.0...v2.3.1

v2.3.0

Features

• feature: add key word "kspacing" and related doc and example by @pxlxingliang in #1011
• Perf(Force&Stress): slightly optimized efficiency for nonlocal pseudopotential term by @dyzheng in #1015
• Perf(Force&Stress): using zgemm in nonlocal part for high performance by @dyzheng in #1021
• Enabling the stress label for DeePKS by @ouqi0711 in #1028
• Perf : include time reversal symmetry for multi-k when symmetry is not analyzed by @wenfei-li in #1044
• time reversal symmetry : update kpoints after searching by @wenfei-li in #1046

Bug fix

• fix(performance): fix the output format of sumdat.sh by @pxlxingliang in #1019
• fix: number of processors can be large than FFT grids in the z direction by @Qianruipku in #1017
• fix all memory leaks in pw program by @Qianruipku in #1020
• fix: fix unstable UTs of MD by @YuLiu98 in #1026
• Fix: add header for array by @caic99 in #1034
• Fix：fix bug of compensating charge. by @Asuna981002 in #1038
• fix: fix warning_quit in md restart by @YuLiu98 in #1048
• Fix: small update for plot band tools by @dyzheng in #1059

Refactor

• docs: Add the contents of ‘Run ABACUS’ by @haozhihan in #1037
• Refactor: Optimize SDFT by @Qianruipku in #1039

Tests

• test: update MD tests due to init_vel=1 by @YuLiu98 in #1022
• test(pdiag): remove UT ( )hsolver_diago_parallel( ) by @pxlxingliang in #1031
• test: add ADS, LGV, MSST tests for MD by @YuLiu98 in #1032
• test: add PW and LCAO tests for implicit solvation model by @sunml99 in #1040

New Contributors

• @haozhihan made their first contribution in #1037
• @sunml99 made their first contribution in #1040

Full Changelog: v2.2.4...v2.3.0

v2.2.4

What's Changed

New features

• feature: add a function of compensating charge to the surchem module. by @Asuna981002 in #961
• Feature: detect omp threads automatically. by @caic99 in #990

Bug fixes and improvements

• fix : add judgment for sto-md to make a dir by @YuLiu98 in #956
• fix : bcast unitcell in MSST by @YuLiu98 in #991
• fix : continuous writing for md when out_alllog==1 by @YuLiu98 in #973
• fix : EDIFF is constantly zero in lcao scf by @YuLiu98 in #985
• fix : fix bug in module_surchem/efield.cpp by @YuLiu98 in #953
• fix : fix md bug when cal_stress=0 by @YuLiu98 in #966
• fix : revert and to or in the last commit by @YuLiu98 in #958
• fix a bug that different cores have different scale that make MD stuck by @Qianruipku in #967
• fix(gint): alloc-dealloc mismatch by @wenfei-li in #998
• Fix: add OpenMP flag properly. by @caic99 in #965
• fix: memory leak by @Qianruipku in #999
• Build: fix OepnMP link for intel compiler by @caic99 in #954
• Build: revise CMakeLists by @caic99 in #952
• Fix: vdwd2 relax bug, DFTU parameter reading in INPUT, openmp for nonlocal pp by @dyzheng in #1006
• Fix(wannier90): bug for to_wannier90 class initialization in LCAO code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1010

Code refactoring

• Refactor: add HSolver module in LCAO by @dyzheng in #1002
• gint : merge pull from developed by @wenfei-li in #969
• gint : modify cal_env and cal_env_k; move to a separate directory by @wenfei-li in #971
• Gint : modify multi-k force by @wenfei-li in #929
• gint : reconstruction by @wenfei-li in #931
• Gint : reconstruction of grid integration by @wenfei-li in #980
• pull change from develope by @wenfei-li in #970
• Refactor：Replace all FFT with pw_basis by @Qianruipku in #983
• Refactor：Replace FFT of density with ModulePW::PW_Basis by @Qianruipku in #955
• Refactor：Replace fft with new pw_module by @Qianruipku in #986

Tests

• Build: add python for CI result parsing. (#962) by @caic99 in #982
• test(cusolver): add the running of hsolver_diago in CUDA TEST by @pxlxingliang in #996
• test(cusolver): do not run elpa/scalapack in the UT of Cusolver by @pxlxingliang in #995
• test(integrate): add CI tests for out_dm=1, out_mul=1, init_wfc=file in lcao, respectively by @hongriTianqi in #976
• test(integrate): add the test of out_wfc_r by @pxlxingliang in #968
• test(integrate): add the test of output of out_wfc_pw by @pxlxingliang in #975
• test(integrate): ienvelope calculation with lcao by @hongriTianqi in #949
• test(integrate): istate calculation in lcao by @hongriTianqi in #963
• test(integrate): out_wfc_lcao > 0 in lcao basis by @hongriTianqi in #960
• test(integrate):add the test about the key mem_saver by @pxlxingliang in #979
• test(performance):fix run command, out of summary, P105 ref result by @pxlxingliang in #993

Full Changelog: v2.2.3...v2.2.4

v2.2.3

Feature

• Dipole correction by @YuLiu98 in #927
• Add module_pw to Cmakelists by @Qianruipku in #935
• Build(docker): add an image for running. by @caic99 in #941
• feature : add continuous writing function for running_md.log by @YuLiu98 in #940

Bug fix

• fix(MD): init matrix in write_electric_pot function by @YuLiu98 in #934
• fix： MD stuck by @Qianruipku in #938

Refactor

• Refactor: Using HSolver in PW code，replace evc with psi in GlobalC::wf by @dyzheng in #923
• CI: build libxc by default. by @caic99 in #924
• Docs: update instructions on installing abacus. by @caic99 in #943
• add some examples for plot PDOS and PBANDS using plot_tools. by @dyzheng in #950

Test

• example(performance): add the collection of "Maximum resident" by @pxlxingliang in #922
• test(integrate): HSE calculation with water by @hongriTianqi in #939
• test(parallel): add UT of functions in parallel_reduce.cpp by @hongriTianqi in #936

Full Changelog: v2.2.2...v2.2.3

v2.2.2 : performance optimization and refactor for ESolver

Feature

• Feature : implement multi-k envelop function: Gint_k:cal_env_k by @maki49 in #808
• Merge SDFT branch to develop branch. by @Qianruipku in #890
• DeePKS orbital (bandgap) label for multi-k case by @ouqi0711 in #884
• Feature: out_proj_band added from abacusmodeling by @dyzheng in #919

Performance

• gint : 1. removed more obsolete codes; 2. add new implementation of gamma force by @wenfei-li in #880
• Gint : 1. remove obsolete code; 2. t1<=t2 to iat1<=iat2 in cal_pvpR_reduced by @wenfei-li in #894
• gint : removed obsolete code; implement new gamma force & stress by @wenfei-li in #897

Fix

• fix a bug that can lead to segment fault in 817_NO_LT_fcc by @Qianruipku in #887
• fix : set diag_ethr = 0.0 for lcao_in_pw and lcao. by @Qianruipku in #893
• Fix: not using DM[is] when no atom found on grid by @wenfei-li in #911
• fix: Add the support to the multiple line heading in pseudopotential. by @sunliang98 in #910
• Fix: added support for H pseudopotential without projectors by @dyzheng in #908
• Fix "ntype=0" bug in hse example by @maki49 in #918

Refactor

• by @Qianruipku in #875
• refactor: modify input-main.md and add const for parameters by @Qianruipku in #892
• Refactor: added ElecStatePW and ElecStateLCAO for finishing HSovlerPW and HSolverLCAO by @dyzheng in #888
• fix(hsolver): correct the dimension of input eigenvalue array in scalapack interface by @pxlxingliang in #873
• fix(hsolver):initialize static variable is_already_decomposed by @pxlxingliang in #876
• fix(hsolver):correct the input of set_elpahandle in complex case by @pxlxingliang in #877
• Merge LCAO-refactor into develop by @maki49 in #909
• gint : removed more unused codes; unify the interfaces a little bit by @wenfei-li in #913

Test

• test(parallel): UT of methods in parallel_kpoints by @hongriTianqi in #912
• test(hsolver):add the parallel test of CG and DAVIDSON diagonalization by @pxlxingliang in #865
• test(hsolver): add the test of ELPA/SCALAPACK by @pxlxingliang in #879
• test(LCAO): UT of functions in gint_gamma_rho.cpp by @hongriTianqi in #881
• test(integrate): add the test of kpar by @pxlxingliang in #899
• test(performance): add performance test examples by @pxlxingliang in #900
• test(mpi): UT of functions in parallel_common.cpp by @hongriTianqi in #905
• test(Parallel): add UT of split_diag_world and split_grid_world by @hongriTianqi in #906
• added test case for DeePKS multi-k band gap label by @ouqi0711 in #907

Full Changelog: v2.2.1...v2.2.2