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e078cea43c
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不再平移 Q 点
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2023-10-07 15:52:49 +08:00 |
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f74258e8fc
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增加更多测试数据
统一 QPoint 为 Qpoint
fold 不再需要输入 PrimativeCell
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2023-10-07 15:03:56 +08:00 |
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e60054579e
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unfold 计算反折叠后的 Q 点位置时, 不需要 PrimativeCell
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2023-10-06 20:58:27 +08:00 |
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deb2ea03b5
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merge fold into main
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2023-10-06 20:22:38 +08:00 |
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81f9b732ad
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修正一个插值时的错误
添加更多测试
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2023-10-06 15:53:09 +08:00 |
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3178d8acc3
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bug fix
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2023-10-05 20:59:28 +08:00 |
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7590a2fb4a
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fix
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2023-10-05 20:32:45 +08:00 |
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507338cca2
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add hdf5 output support
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2023-10-05 19:38:27 +08:00 |
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73cefd917c
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fix minor bug
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2023-10-05 16:38:35 +08:00 |
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29cdc32ec0
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merge plot into main
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2023-10-05 16:20:53 +08:00 |
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ed60d9ab05
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整理构建逻辑
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2023-09-30 19:38:01 +08:00 |
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a8987bcbfd
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remove unneeded eval()
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2023-09-29 19:10:12 +08:00 |
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0256f6796b
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姑且是能画出来差不多的图了
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2023-09-28 16:10:27 +08:00 |
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523a4b7e4c
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another way to work around
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2023-09-28 11:19:14 +08:00 |
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8e1f5e734c
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Revert "bug workaround"
This reverts commit 1fd8dbfd05.
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2023-09-28 11:05:09 +08:00 |
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1fd8dbfd05
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bug workaround
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2023-09-28 10:55:47 +08:00 |
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3f16f0b930
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bug fix
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2023-09-28 10:50:38 +08:00 |
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b6d10cd394
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bug fix
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2023-09-27 21:20:04 +08:00 |
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7f22b4fe3f
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bug fix
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2023-09-27 20:47:49 +08:00 |
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6e741ee944
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bug fix
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2023-09-27 20:36:17 +08:00 |
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0a299493c7
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bug fix
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2023-09-27 20:01:46 +08:00 |
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d157a45201
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修复bug, 增加功能
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2023-09-27 19:24:41 +08:00 |
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e042ae4c15
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plot 完成模式的查找
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2023-09-26 18:54:11 +08:00 |
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312dbd0529
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fix some code
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2023-09-26 13:43:11 +08:00 |
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29a378acbc
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使用 cmake 管理文件
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2023-09-26 12:58:34 +08:00 |
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5c921943de
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drop xmake
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2023-09-26 12:01:25 +08:00 |
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e158f91350
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add xmake
整理文件树
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2023-09-26 11:59:24 +08:00 |
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b535d9bc27
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fix phonopy hdf5 reading bug
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2023-09-25 16:06:10 +08:00 |
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9bae1a7433
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ignore all test files
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2023-09-25 16:04:04 +08:00 |
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d3166b989c
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初始化画图代码
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2023-09-25 16:03:30 +08:00 |
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e9607f4910
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正确地平移q点
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2023-09-25 16:03:30 +08:00 |
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ace7793fd7
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放宽合并模式和去除模式的条件
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2023-09-25 16:03:30 +08:00 |
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b30fdd69be
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bug fix
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2023-09-21 12:09:54 +08:00 |
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70fead35c0
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并行计算
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2023-09-20 20:20:15 +08:00 |
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43938ff56f
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增加hdf5支持
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2023-09-20 18:55:25 +08:00 |
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d8f2fdcf75
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add fold
man 增加输出
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2023-09-20 16:37:42 +08:00 |
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e3ebad1ad4
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支持经过变换的超胞
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2023-09-19 20:37:22 +08:00 |
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c4d613e2d0
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增加调试模式
修正计算权重时的错误
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2023-09-19 13:21:38 +08:00 |
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fd5719a1e2
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fix: phonopy 输出的已经是周期的结果
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2023-09-15 02:25:46 +08:00 |
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e713ee8d77
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add fmt
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2023-09-14 16:54:39 +08:00 |
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838e67ff33
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调整归一化
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2023-09-11 20:30:42 +08:00 |
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78cc7ed3d3
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暂存
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2023-09-11 19:54:50 +08:00 |
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ec16476176
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一些修理，可能还是有点问题
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2023-09-10 20:49:50 +08:00 |
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29ee854c75
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直接使用系数的平方而不开方
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2023-09-08 08:57:10 +08:00 |
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9fd7d95735
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Revert "移除对分解到基之后的系数的归一化"
This reverts commit f6fda094e3.
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2023-09-08 06:50:25 +08:00 |
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f6fda094e3
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移除对分解到基之后的系数的归一化
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2023-09-08 06:46:08 +08:00 |
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43255324bb
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尝试使用平方和代替绝对值和
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2023-09-08 06:43:14 +08:00 |
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d076ba6c84
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似乎可以使用了
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2023-09-08 06:39:52 +08:00 |
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fd34a18083
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基本写完(还不能输出正确结果)
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2023-09-08 05:37:35 +08:00 |
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8ce10cb6c2
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init
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2023-09-07 23:08:31 +08:00 |
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