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上次成功更新 。
- 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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由 meisam.tabriz 创作于
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- 12月 03, 2021
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由 Micael Oliveira 创作于
Change the order of arguments in messages_print_stress to match other routines.
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- 11月 15, 2021
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由 meisam.tabriz 创作于
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- 10月 19, 2021
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由 meisam.tabriz 创作于
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- 8月 19, 2021
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由 Micael Oliveira 创作于
Add space between some keywords (if, case, then) and parentheses, so that the code resembles written human language more.
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由 Micael Oliveira 创作于
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- 4月 23, 2021
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由 Micael Oliveira 创作于
Removed several nullify routines. Also made sure that several subroutines that copy derived data types that do not have a finalizer call the corresponding *_end routine explicitly and have the corresponding argument is intent(inout).
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- 3月 08, 2021
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由 Micael Oliveira 创作于
Remove the INCR macro in order to stick as much as possible with Fortran, so that the code is not too much obfuscated.
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- 3月 03, 2021
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由 Sebastian Ohlmann 创作于
The packing for sending and unpacking from receiving is done with a kernel that implements a general reordering according to a map. The implementation again supports both normal MPI and CUDA-aware MPI.
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- 11月 26, 2020
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由 Micael Oliveira 创作于
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由 Micael Oliveira 创作于
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- 7月 09, 2020
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由 Martin Lueders 创作于
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- 7月 08, 2020
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由 Martin Lueders 创作于
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- 7月 02, 2020
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由 Martin Lueders 创作于
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- 4月 16, 2020
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由 Micael Oliveira 创作于
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- 3月 27, 2020
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由 NicolasTD 创作于
Replace real(8) by FLOAT when possible. Remove some single precision routines, as this is not supported anymore
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由 Martin Lueders 创作于
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- 3月 25, 2020
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由 Martin Lueders 创作于
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由 Martin Lueders 创作于
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- 3月 17, 2020
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由 Martin Lueders 创作于
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- 3月 10, 2020
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由 Martin Lueders 创作于
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- 2月 13, 2020
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由 Martin Lueders 创作于
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- 2月 12, 2020
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由 Martin Lueders 创作于
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