该项目从 https://gitlab.com/octopus-code/octopus.git 镜像。
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上次成功更新 。
由于尝试失败次数过多,仓库镜像已暂停,可以由项目维护者或所有者恢复。
上次成功更新 。
- 12月 19, 2023
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由 Alex Buccheri 创作于
Replace all instances of _i4, _i8, r4 and _r8. Note, this affects routine names as well as precision suffixes. Update OPTION variables to also use standard fortran precision, _int64
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由 Alex Buccheri 创作于
Replace declarations using kinds aliases with fortran standard variables. Note, formatting has not been preserved, but it's only cosmetic.
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- 12月 18, 2023
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由 Alex Buccheri 创作于
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- 5月 10, 2023
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... messages_print_with_emphasis
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- 3月 08, 2023
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由 NicolasTD 创作于
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- 3月 01, 2023
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由 NicolasTD 创作于
The use a complex as two doubles required to have the state index running first in the GPU kernel.
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- 2月 01, 2023
- 1月 31, 2023
- 1月 10, 2023
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由 NicolasTD 创作于
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- 1月 03, 2023
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由 Nicolas Tancogne-Dejean 创作于
The routine was not working for integers, causing the code to stop is one tries to initialize all GPU buffers to zero.
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- 12月 13, 2022
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由 Martin Lueders 创作于
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- 12月 12, 2022
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由 Martin Lueders 创作于
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- 12月 08, 2022
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由 Martin Lueders 创作于
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- 12月 07, 2022
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由 Martin Lueders 创作于
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由 Martin Lueders 创作于
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- 11月 24, 2022
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由 Martin Lueders 创作于
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由 Martin Lueders 创作于
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- 10月 11, 2022
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由 Sebastian Ohlmann 创作于
Also show the host name. This allows easier identification of ranks and devices to hosts. Also get rid of the leading zeros in this output.
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- 9月 28, 2022
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由 Nicolas Tancogne-Dejean 创作于
Batchifying the calculation of the commutator of the position operator and the DFT+U(+V) term. This allows to compute the current fully batchified.
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- 9月 15, 2022
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由 Nicolas Tancogne-Dejean 创作于
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由 Nicolas Tancogne-Dejean 创作于
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- 8月 17, 2022
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由 Sebastian Ohlmann 创作于
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由 Sebastian Ohlmann 创作于
Avoid potential integer overflows when computing the product of pack_size along its dimensions or with other, potentially large numbers. Add some more low-level routines to allow calling with i4 and i8 integers.
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由 Sebastian Ohlmann 创作于
For large batch sizes, the multiplication of the number of grid points with the number of states in a batch could overflow. Change the integers involved to 8-byte.
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- 7月 22, 2022
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由 Sebastian Ohlmann 创作于
- protect other calls of phzeev for matrices of size one - adapt some code style
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由 Sebastian Ohlmann 创作于
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- 7月 21, 2022
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由 Sebastian Ohlmann 创作于
The main thing was to fix the get_points and set_points methods to allow for spinor-type wavefunctions. Moreover, some blas calls needed offsets.
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- 7月 19, 2022
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由 Sebastian Ohlmann 创作于
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- 6月 21, 2022
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由 Nicolas Tancogne-Dejean 创作于
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- 4月 07, 2022
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由 Sebastian Ohlmann 创作于
Use 8-byte integers throughout the code for global array sizes and indices. This in principle enables grids with more than 2^31 points. Large grids have not been tested yet, first I need to make sure it works for all the tests in the testsuite.
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- 2月 23, 2022
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由 Sebastian Ohlmann 创作于
Implement the local potential kernel for complex potentials for all spin cases and use it in the right place.
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- 2月 11, 2022
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由 Sebastian Ohlmann 创作于
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- 2月 08, 2022
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由 Sebastian Ohlmann 创作于
With this change, we now use well-defined kind parameters instead of the non-standard 8.
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- 2月 03, 2022
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由 Sebastian Ohlmann 创作于
Also change integer(4) to integer(i4). This makes the code more portable and adhering to the Fortran standard.
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- 12月 17, 2021
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由 meisam.tabriz 创作于
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