- 19 Mar, 2021 1 commit
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Yi Yao authored
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- 09 Mar, 2021 1 commit
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Victor Yu authored
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- 08 Mar, 2021 2 commits
- 01 Mar, 2021 1 commit
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Victor Yu authored
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- 31 Jan, 2021 1 commit
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Victor Yu authored
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- 17 Nov, 2020 2 commits
- 06 Nov, 2020 1 commit
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Victor Yu authored
In the complex case, it is ok to take the square root of negative numbers. Therefore, there is no need to check whether or not all the occupation numbers are non-negative.
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- 04 Nov, 2020 1 commit
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Victor Yu authored
The code now handles occupation numbers that are all zero.
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- 03 Nov, 2020 1 commit
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Victor Yu authored
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- 02 Nov, 2020 1 commit
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Victor Yu authored
The code should now be able to handle a special case where the occupation numbers are like 0, ..., 0, 1, ..., 1, 0, ..., 0.
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- 31 Oct, 2020 1 commit
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Victor Yu authored
Before using bisection to find the chemical potential, first check if one of the interval bounds is already a solution.
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- 27 Oct, 2020 1 commit
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Victor Yu authored
* Use the correct version number 6.1.0 * Let CMake (>= 3.8) automatically add C99 compiler flags
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- 26 Oct, 2020 1 commit
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Victor Yu authored
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- 14 Oct, 2020 1 commit
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Victor Yu authored
This update mainly cleans up some unnecessary use of iso_c_bindings. No difference should be expected on the ELSI side.
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- 28 Sep, 2020 1 commit
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Victor Yu authored
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- 10 Aug, 2020 1 commit
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Victor Yu authored
* USE_MPI_MODULE CMake keyword must be set * ELPA generic kernel currently requires `-fallow-argument-mismatch`
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- 08 Aug, 2020 1 commit
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Victor Yu authored
Added proper support for setting ill-conditioning threshold.
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- 19 Jul, 2020 2 commits
- 29 Jun, 2020 1 commit
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Victor Yu authored
We restore the option to skip the calculation of the eigenvectors of the overlap matrix. Its eigenvectors are only needed if it's found to be ill-conditioned.
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- 27 Jun, 2020 2 commits
- 26 Jun, 2020 1 commit
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Victor Yu authored
ELSI now checks the user-specified number of poles *before* calling PEXSI.
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- 22 Jun, 2020 1 commit
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Victor Yu authored
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- 17 Jun, 2020 1 commit
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Victor Yu authored
AVX512-DQ is not available on KNL (Intel Xeon Phi). Only use AVX512-F which is available on both Xeon Phi and Xeon Scalable.
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- 16 Jun, 2020 1 commit
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Victor Yu authored
Default is CPU and double precision.
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- 12 Jun, 2020 1 commit
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Victor Yu authored
Density matrix P = C * C^T. The ELPA matrix multiplication routine is GPU accelerated, so it is faster than pdsyrk/pzherk if GPUs are available.
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- 11 Jun, 2020 1 commit
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Victor Yu authored
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- 09 Jun, 2020 1 commit
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Victor Yu authored
When using PEXSI, there was an `MPI_Allreduce` in `elsi_get_entropy`, which means that `elsi_get_entropy` must be called by all MPI ranks. This all reduce is now performed right after the PEXSI solver finishes instead of when `elsi_get_entropy` is called.
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- 28 May, 2020 1 commit
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Victor Yu authored
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- 27 May, 2020 1 commit
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Victor Yu authored
Fixes #43
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- 25 May, 2020 1 commit
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Victor Yu authored
Next will move part of density matrix build to GPUs.
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- 24 May, 2020 1 commit
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Victor Yu authored
And better message in case of errors.
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- 16 May, 2020 1 commit
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Victor Yu authored
The transformation between generalized and standard eigenproblems makes use of a matrix multiply routine elpa_multiply_a_b in ELPA. In this subroutine, an mpi_comm_size call should have been mpi_comm_rank. This only affects the GPU initialization where GPUs are assigned to CPU cores based on MPI ranks.
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- 29 Apr, 2020 1 commit
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Victor Yu authored
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- 27 Apr, 2020 2 commits
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Victor Yu authored
Next we will try using GPU in the construction of the density matrix from the computed occupation numbers and eigenvectors.
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Victor Yu authored
Tests show that this new method is always slower than the existing code on CPU-only platforms. And it does not support GPU acceleration at the moment. If needed, it can be easily enabled in the future.
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- 23 Apr, 2020 1 commit
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Victor Yu authored
* ELPA 2020.05.001 * ELPA no longer compiles with NAG Fortran (GNU extensions) * C compiler becomes mandatory * MPI-3 becomes mandatory
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