{"release":{"tag":{"name":"v3.1.4","path":"/deepmodeling/abacus-develop/tags/v3.1.4","tree_path":"/deepmodeling/abacus-develop/tree/v3.1.4","message":"","commit":{"id":"caa372a3927f46024f15a397f14f0312d35b1e4f","short_id":"caa372a","title":"Feature: optimized default settings of mixing_beta and mixing_gg0 (#2036)","title_markdown":"Feature: optimized default settings of mixing_beta and mixing_gg0 (#2036)","description":"\n* Feature: optimized default settings of mixing_beta and mixing_gg0\r\n\r\n* Fix: error in CI\r\n\r\n---------\r\n\r\nCo-authored-by: dyzheng \u003Czhengdy@bjaisi.com\u003E","description_markdown":"* Feature: optimized default settings of mixing_beta and mixing_gg0\n* Fix: error in CI\n---------\nCo-authored-by: dyzheng \u003Ca href=\"mailto:zhengdy@bjaisi.com\"\u003Ezhengdy@bjaisi.com\u003C/a\u003E","message":"Feature: optimized default settings of mixing_beta and mixing_gg0 (#2036)\n\n* Feature: optimized default settings of mixing_beta and mixing_gg0\r\n\r\n* Fix: error in CI\r\n\r\n---------\r\n\r\nCo-authored-by: dyzheng \u003Czhengdy@bjaisi.com\u003E","message_markdown":"Feature: optimized default settings of mixing_beta and mixing_gg0 (#2036)\n* Feature: optimized default settings of mixing_beta and mixing_gg0\n* Fix: error in CI\n---------\nCo-authored-by: dyzheng \u003Ca href=\"mailto:zhengdy@bjaisi.com\"\u003Ezhengdy@bjaisi.com\u003C/a\u003E","detail_path":"/deepmodeling/abacus-develop/commit/caa372a3927f46024f15a397f14f0312d35b1e4f","commits_path":"/deepmodeling/abacus-develop/commits/caa372a3927f46024f15a397f14f0312d35b1e4f","tree_path":"/deepmodeling/abacus-develop/tree/caa372a3927f46024f15a397f14f0312d35b1e4f","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":"2023-03-10T13:35:51+08:00","committed_date":"2023-03-10T13:35:51+08:00","signature":null,"build_state":null},"archive_path":"/deepmodeling/abacus-develop/repository/archive/v3.1.4","signature":null},"operating":{"edit":false,"download":true,"destroy":false,"enterprise_forbid_zip":false},"release":{"title":"v3.1.4","path":"/deepmodeling/abacus-develop/releases/tag/v3.1.4","tag_path":"/deepmodeling/abacus-develop/tree/v3.1.4","project_id":15299476,"created_at":"2023-03-10T16:27:36+08:00","is_prerelease":false,"description":"新功能和性能优化\r\n- 优化了对赝势文件的psi初始化的内存消耗 by @dyzheng in #1950\r\n- 减少了SDFT后处理中的内存消耗 by @Qianruipku in #1991\r\n- 为 PW_Basis_K 添加了OpenMP并行 by @Alcanderian in #1998\r\n- Symmetry中添加了一些新功能和单元测试，并修复了一些问题 by @maki49 in #1904\r\n- 优化了 mixing_beta 和 mixing_gg0 的默认设置 by @dyzheng in #2036\r\n安装及编译\r\n- 添加了CUDA容器镜像中的可执行文件 by @caic99 in #1962\r\n- 添加了 dependabot by @njzjz in #1953\r\n- 新增了 Makefile 在Intel环境下的构建测试 by @Liu-RX in #1965\r\n重构及代码整理\r\n- 添加了 __ENABLE_FLOAT_FFTW宏 用于控制单精度FFTW库的调用 by @denghuilu in #1958\r\n- 移除了 module_pw 的全局变量 by @denghuilu in #1963\r\n- 移动 variable_cell.* 到 module_relax by @YuLiu98 in #1972\r\n- 重构了 mulliken charge 并添加了SOC支持 by @1041176461 in #1976\r\n- 删除了MPI相关的部分冗余代码 by @Qianruipku in #1975\r\n- 重构了 MD_dump 中的控制部分 by @YuLiu98 in #1982\r\n- 移除了 module_charge 中的冗余输出 by @maki49 in #2017\r\n- 重命名了部分 MD输入参数 by @YuLiu98 in #2012\r\n测试\r\n- 新增了对 zeros 的单元测试 by @yuhuan12 in #1929\r\n- 新增了对 ComplexMatrix 的单元测试 by @SeptemberMy in #1942\r\n- 新增了对 math_chebyshev 的单元测试 by @Qianruipku in #1946\r\n- 新增了对 class K_Vectors 的单元测试 by @hongriTianqi in #1943\r\n- 新增了对 HSolver基类 的单元测试 by @dyzheng in #1952\r\n- 新增了对 module_xc 的单元测试 by @wenfei-li in #1964\r\n- 完善了对 opt_CG 和 opt_TN 的单元测试 by @sunliang98 in #1971\r\n- 新增了对 mkdiratom 的单元测试 by @yuhuan12 in #1961\r\n- 新增了对 Vector2Ptr_v3double 的单元测试 by @SeptemberMy in #1985\r\n- 新增了对module_vdw 的单元测试 by @pxlxingliang in #1977\r\n- 新增了对 hsolver_pw.cpp 的单元测试 by @dyzheng in #1986\r\n- 新增了对 v_xc 的单元测试 by @wenfei-li in #1980\r\n- 新增了对 Unitcell 的单元测试 by @hongriTianqi in #1997\r\n- 新增了对 openlog 的单元测试 by @yuhuan12 in #1989\r\n- 新增了对 SphericalBesselsjp 的单元测试 by @SeptemberMy in #2000\r\n- 新增了对 MemAvalibale TEST_LEVEL 和 V*M模板 的单元测试 by @yaohaoze in #2004\r\n- 新增了对 UnitCell reading pp 的单元测试 by @hongriTianqi in #2009\r\n- 新增了对 Numerical_Nonlocal_Lm类 的单元测试 by @jinzx10 in #2010\r\n- 新增了对 matrix::fill_out 的单元测试 by @KCJ2000 in #2014\r\n- 简化了 unitcell 的单元测试文件 by @hongriTianqi in #2015\r\n- 新增了对 hsolver_pw_sdft 的单元测试 by @dyzheng in #2011\r\n- 移除了 module_io 中部分代码的覆盖率检查 by @hongriTianqi in #2021\r\n- 更新了 global_file_test.cpp 中的单元测试 by @yuhuan12 in #2024\r\n- 新增了 Numerical_Orbital_Lm类 的单元测试 by @jinzx10 in #2025\r\n- 新增了 tool_title 的单元测试 by @SeptemberMy in #2020\r\n- 新增了 LCAO_Orbitals类 的单元测试 by @jinzx10 in #2037\r\n- 添加了 UnitCell类 中更多的测试 by @hongriTianqi in #2035\r\nBug修复\r\n- 修复了 klist.cpp 中的问题 by @hongriTianqi in #1947\r\n- 添加了 device设置 的调试信息 by @denghuilu in #1957\r\n- 删除了 chebyshev 中的 __MIX_PRECISION 并修复了相关bug by @Qianruipku in #1973\r\n- 修复了当单位为Angstrom时半径除以BOHR2A的bug by @pxlxingliang in #1967\r\n- 修复了 test_xc 相关的cmake file by @wenfei-li in #1974\r\n- 修复了 out_hs2_interval 导致的bug by @YuLiu98 in #2005\r\n- 修复了 Operator 的析构中的内存泄漏 by @dyzheng in #2013\r\n- 调整了 atom-sort算法 并修复了相关的单元测试 by @maki49 in #2030\r\n- 修复了 scalapack 相关的内存泄漏 by @Qianruipku in #2027\r\n- 修复了输出标题中的bug by @hongriTianqi in #2041\r\n- 修复了 MD 中由于所有原子固定导致的bug by @YuLiu98 in #2028\r\n- 修复了 pzhegvx() 导致的段错误 by @Qianruipku in #2038\r\n- 修复了 rhog_symmetry 中的bug by @maki49 in #2039\r\n- 修复了 tool_title.h 中默认值的错误 by @hongriTianqi in #2043\r\n完整的更新列表\r\nhttps://github.com/deepmodeling/abacus-develop/compare/v3.1.3...v3.1.4","author":{"name":"已注销用户","username":"baixiaokuang.1735088130.del","path":"/baixiaokuang.1735088130.del","avatar_url":"https://gitee.com/static/images/avatar_default.png"},"attach_files":[],"zip_download_url":"/deepmodeling/abacus-develop/releases/tag/v3.1.4.zip","tar_download_url":"/deepmodeling/abacus-develop/releases/tag/v3.1.4.tar.gz"}}}