{"release":{"tag":{"name":"v3.5.2","path":"/deepmodeling/abacus-develop/tags/v3.5.2","tree_path":"/deepmodeling/abacus-develop/tree/v3.5.2","message":"","commit":{"id":"9a86b0a012a9d914e2881c0aa1094305ba81cfb9","short_id":"9a86b0a","title":"Fix: nscf calculation stuck with nspin=2 and LCAO (#3570)","title_markdown":"Fix: nscf calculation stuck with nspin=2 and LCAO (#3570)","description":"\nCo-authored-by: dyzheng \u003Czhengdy@bjaisi.com\u003E","description_markdown":"Co-authored-by: dyzheng \u003Ca href=\"mailto:zhengdy@bjaisi.com\"\u003Ezhengdy@bjaisi.com\u003C/a\u003E","message":"Fix: nscf calculation stuck with nspin=2 and LCAO (#3570)\n\nCo-authored-by: dyzheng \u003Czhengdy@bjaisi.com\u003E","message_markdown":"Fix: nscf calculation stuck with nspin=2 and LCAO (#3570)\nCo-authored-by: dyzheng \u003Ca href=\"mailto:zhengdy@bjaisi.com\"\u003Ezhengdy@bjaisi.com\u003C/a\u003E","detail_path":"/deepmodeling/abacus-develop/commit/9a86b0a012a9d914e2881c0aa1094305ba81cfb9","commits_path":"/deepmodeling/abacus-develop/commits/9a86b0a012a9d914e2881c0aa1094305ba81cfb9","tree_path":"/deepmodeling/abacus-develop/tree/9a86b0a012a9d914e2881c0aa1094305ba81cfb9","author":{"name":"dyzheng","email":"zhengdy@dp.tech","username":null,"user_path":null,"enterprise_user_path":null,"image_path":"no_portrait.png#dyzheng-","is_gitee_user":false,"is_enterprise_user":null,"widget_url":null},"committer":{"name":"GitHub GPG Bot","email":"noreply@github.com","username":"github-bot","user_path":"/github-bot","enterprise_user_path":null,"image_path":"https://foruda.gitee.com/avatar/1677201096080835335/10181580_github-bot_1639517195.png!avatar30","is_gitee_user":true,"is_enterprise_user":null,"widget_url":""},"authored_date":"2024-01-30T10:15:10+08:00","committed_date":"2024-01-30T10:15:10+08:00","signature":null,"build_state":null},"archive_path":"/deepmodeling/abacus-develop/repository/archive/v3.5.2","signature":null},"operating":{"edit":false,"download":true,"destroy":false,"enterprise_forbid_zip":false},"release":{"title":"v3.5.2","path":"/deepmodeling/abacus-develop/releases/tag/v3.5.2","tag_path":"/deepmodeling/abacus-develop/tree/v3.5.2","project_id":15299476,"created_at":"2024-04-01T13:53:43+08:00","is_prerelease":false,"description":"## 新功能\r\n- 减少平面波基组CG求解Kohn-Sham方程中由重叠矩阵计算产生的多余计算 in #3556\r\n- 支持在SCF期间重启电荷密度混合 in #3542\r\n- 添加ENABLE_RAPIDJSON选项以控制abacus.json的输出 in #3519\r\n- 支持平面波基组输出能带密度 in #3501\r\n- 支持KPT文件中kline模式下的分段以及out_band能带输出的精度控制（默认为8） in #3493\r\n- 为球贝塞尔函数添加Python封装 in #3475\r\n- 添加ccache以加快测试过程 in #3509\r\n- 改进用于查找LibXC和ELPA的CMake性能 in #3478\r\n- 允许在一次调用中计算多个球贝塞尔函数的零点 in #3449\r\n## 重构\r\n- 命名空间Conv_Coulomb_Pot_K in #3446\r\n## Bug修复\r\n- 在FindLAPACK.cmake中添加对BLAS的支持 in #3497\r\n- 修复mulliken电荷计算中的错误 in #3503\r\n- 在读取STRU遇到badbit或failbit时，避免无限循环 in #3506\r\n- 修复当result.ref没有totaltimeref时， Autotest.sh中的bug in #3523\r\n- module_xc的单元测试 in #3524\r\n- 忽略小磁矩以避免数值不稳定 in #3530\r\n- 修复多个编译器警告 in #3515\r\n- 输出默认精度标志 in #3496\r\n- CUDA构建 in #3276\r\n- 修复工具链安装的兼容性问题 in #3540\r\n## 测试\r\n- InputParaTest中在每个进程运行INPUT.Default () in #3490\r\n- 更多QO的单元测试-任意轨道选择 in #3499\r\n- 配置数学库的性能测试 in #3511\r\n## 文档\r\n- 避免文档中的歧义 in #3518\r\n- 修复conda build env中缺少的依赖 in #3508\r\n- 更正有关mp2 smearing方法的一些文档 in #3533\r\n- 为PR # 3501添加一些文档 in #3537\r\n- 更新input-main.md in #3551\r\n\r\n## 完整的更新列表\r\nhttps://gitee.com/deepmodeling/abacus-develop/compare/v3.5.1...v3.5.2\r\n","author":{"name":"金祖鑫","username":"jin-zuxin","path":"/jin-zuxin","avatar_url":"no_portrait.png#金祖鑫-jin-zuxin"},"attach_files":[],"zip_download_url":"/deepmodeling/abacus-develop/releases/tag/v3.5.2.zip","tar_download_url":"/deepmodeling/abacus-develop/releases/tag/v3.5.2.tar.gz"}}}