更新日志#

生成更新日志#

通过 rest-feedstock 项目的 scripts/analyze_changes.py 脚本生成各仓库在两个版本之间的提交列表：

cd rest-feedstock
python3 scripts/analyze_changes.py --from <旧版本> --to <新版本> --no-fetch

脚本输出各子仓库的 git revision 和 git log --oneline 提交列表，可据此整理为更新日志条目。

v2026.1.0.1 → v2026.1.0.2#

rest#

  • !151 Fix bugs for mGGA sparse grid, implement parallel grid iterator for KS

  • !150 update and reorganize README.md

  • !101 save and load basis in chkfile, basis projection

  • !148 fix a bug in PT2

rest_regression#

  • !40 modified H2O_dSCF_B3LYP and C4H4_mix_yamaguchi

  • !39 redirect stderr, add durations

  • !37 add regression tests for RHF(HI) and UKS(O2) external field gradients

v2026.1.0 → v2026.1.0.1#

rest#

  • !147 less debug output for pcm

  • !145 Implement ExtField Grad API for rhf/rks/uhf/uks cases

  • !146 梯度修复：外电场 + 赝原子全场景解析力

  • IYZ: fix some force bugs for embeded systems

  • IYZ: to invole the contribution of ghost potential into the analytic gradient

rest_regression#

  • !38 Revise files about pcm

  • !36 add skip option

v2025.02.7 → v2026.1.0#

rest#

  • !136 PCM: UFF radii added and set as default option; cavity can use UFF radii; revise cavity radii setting in grad; add illustration about solvent cavity radii

  • !125 溶剂化单点RI;初步溶剂化梯度;溶剂化代码拆分与删除不必要的库

  • !112 Add lib_rint RI-r2 integration

  • !132 Renormalized Doubles Scheme for FEAST calculations

  • !131 IYZ: implement EDIIS and others; IYZ: make ediis+smear_anneal depends on E(0); IYZ: move the level-shift effect into DIIS

  • !128 feat: add smearing (Fermi/Gaussian) to accelerate SCF convergence

  • !126 windows support

  • !122 make mpi optional

  • !127 基于AO格点稀疏化的密度存储与VXC计算 (non0tab)

  • IYZ: add a screening to the generation of vxc: vxc_screen_threshold = 1.0e-15 (default)

  • fxc optimized

  • !133 Update: Support for all 118 elements and update atomic weights to IUPAC 2021 standard

  • !134 IYZ: 为了复杂QM/MM计算，暴露更多的geometric优化参数

  • IYZ: turn on the contraint optimization

  • working hessian partial(CP-HF not integrated yet)

  • !138 IYZ:: remove unexpected redundance basis set files

  • !124 less output for DFA info

  • !121 remove star in filename, and add alias for them

  • !135 IYZ: fix a bug with vsap when meeting with non0tab

  • !129 fix bug for guess-mix starting from some cycle

  • fix: ghost basis set analytic force dimension mismatch

  • !109 fix: bug in ROKS case of meta-GGA

  • IYZ: fix a bug in using differnt grid setting

  • !137 fix a tiny bug in dft test

rest_tensors#

  • !11 windows support

rest_libcint#

  • !6 windows support

rest_regression#

  • 添加PCM梯度测试，包括CPCM/COSMO

  • !30 Add NH3_roSCAN

  • !35 对 NH3_RMP2_NUMDIPOLE 更新分子结构与数值结果

  • !33 删掉基组文件，基组使用名称而非绝对路径

  • !34 add thread option, filter option

  • fix convergence minor difference introduced in rest (commit 2ff1afc)

  • !31 remove star in filename

v2025.02.6 → v2025.02.7#

rest#

  • !120 修正 RI-JK 梯度内存估算问题

  • !111 RSH 密度泛函一阶解析梯度计算

  • !110 对 RI-JK 解析梯度作 Cholesky 分解支持

  • !108 引入 TBLIS (rstsr 的 einsum 支持)

  • !107 libxc 使用重构：移入手写 wrapper，直接使用外部 libxc crate

  • !106 moved fxc related modules to dft/num_int.rs

  • !105 complete support of RSH in parse_xc

  • !104 calc nw based on occupation instead of homo in scf

  • !103 修正 !102 中部分代码逻辑问题

  • !102 RSH 密度泛函能量计算

  • !100 增加 DFTD3/4 梯度计算

  • !99 修正 unimported 编译报错

  • !98 Working TDDFT and Stable Damped BSE Response; NL FEAST for dynamical BSE; GW Contour Deformation with Low-Rank Decomposition

  • !86 3c-2e ERI 分解积分 (cderi/rimatr) 算法实现与默认替换

  • !85 for mac support

  • !84 Add XYG2; Add R-XYG2

  • !83 增加了README中的PCM说明

  • !81 PCM初步实现，不包括梯度

  • !80 Add R-XYG7 and R-XYGJOS

  • !78 Fix orbital indexing bug in sbge2 for non-aufbau occupation

  • !77 更新了 RHF/RKS/UHF/UKS 的梯度计算代码，增加了存在ghost点电荷情况下的原子受点电荷作用力分析；更新了点电荷受力计算代码，用解析积分替换了原来的格点积分

  • !74 feature: 支持非限制性双杂化计算中输出 alpha/beta 关联轨道范围；部分原等级2的sBGE2和RPA的输出内容改为等级3输出

  • !73 fix m06-l; panic when xc unknown

  • !72 加入ghost点电荷的受力计算分析

  • !70 feature: RO-sBGE2

  • !69 refactor chkfile save

  • !68 add def2-universal-jkfit as default; use lowercase file name for basis

  • !67 search conda share path for basis

  • !66 Fixed Bugs and Improved Efficiency of BSE

  • !65 REST 受 rest_libcint 重构而作的改变

  • !64 fix: 修改Yamaguchi自旋污染校正的代码逻辑

  • !63 correct DSD-PBEP95 to DSD-PBEB95; support for several DH/bDH functionals

  • !62 add start_mix_cycle

  • Closed shell CP-HF

rest_regression#

  • !29 修正部分测试线程数设置

  • !28 RSH 密度泛函一阶解析梯度计算 (regression)

  • !27 RSH 密度泛函能量计算 (regression)

  • !26 增加 DFTD3/4 梯度计算 (regression)

  • !25 Added TDDFT(TDA) Regressions for SVWN, PBE and PBE0

  • !24 add test for guessfile

rest_tensors#

  • !10 修改基于截断QR分解的伪逆求解

  • !9 注释 build.rs 中 rerun-if-changed=librestmatr.so

v2025.02.3 → v2025.02.6#

rest#

  • !97 rm def2-svp-jkfit, update readme for basis input

  • !96 refactor external_init_guess

  • !95 编译流程优化

  • !94 address warnings, unused imports, unused deps

  • !92 fix: handle element name case sensitivity for basis file lookup

  • !93 fix some typos in README.md

  • !91 修复 sysinfo::System::new_all 引起的程序卡顿

  • !90 规避 README.md 合规性问题

  • !88 new xc_parser

  • !82 Allow using guessfile as initial chkfile

  • !81 PCM初步实现，不包括梯度

  • !80 Add R-XYG7 and R-XYGJOS

  • !78 Fix orbital indexing bug in sbge2 for non-aufbau occupation

  • !77 更新了 RHF/RKS/UHF/UKS 的梯度计算代码，增加了存在ghost点电荷情况下的原子受点电荷作用力分析；更新了点电荷受力计算代码，用解析积分替换了原来的格点积分

  • IYZ: Some modification to print energy densities of different dft components

rest_libcint#

  • !4 修复潜在的 rayon 并行下 thread-local 安全性问题

rest_tensors#

  • !8 fix warnings

v2025.02.2 → v2025.02.3#

rest#

  • !74 feature: 支持非限制性双杂化计算中输出 alpha/beta 关联轨道范围；部分原等级2的sBGE2和RPA的输出内容改为等级3输出

  • !73 fix m06-l; panic when xc unknown

  • !72 加入ghost点电荷的受力计算分析

  • !70 feature: RO-sBGE2

v2025.02.1 → v2025.02.2#

rest#

  • !69 refactor chkfile save

  • !68 add def2-universal-jkfit as default; use lowercase file name for basis

  • IYZ:: 优化了格点积分的生成代码 (powf→opowf)；修复 Cartesian GTO (l>=2) 归一化与程序格点化基组定义不一致的问题