1ced294fa7
Zero indices which will be checked by maxval
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While part_array may not matter anymore, ndimi and ndimj from
the halo structure will.
2023-12-20 14:49:08 +00:00
cb0f99bf2d
Remove commented out debug statements
2023-11-30 11:57:40 +00:00
3a1909be92
Use assumed-shape arrays for remote index arrays to avoid memory leaks
2023-11-30 10:45:46 +00:00
463fd9c248
Merge pull request #288 from OrderN/tk-fix-develop
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Revert breaking changes to develop
2023-11-21 10:54:15 +00:00
7461a21bcb
Revert "Merge branch 'f-exx-opt' into develop"
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This reverts commit 3133b46098c13e121150
2023-11-21 10:28:57 +00:00
3133b46098
Merge branch 'f-exx-opt' into develop
2023-11-14 18:41:38 +01:00
91651282ff
optimize nested loop index and delete unused FFT allocation
2023-11-14 17:47:40 +01:00
e6c0d6bc73
clean output gto from read_gto and clean exx_kernel.f90
2023-11-08 16:57:07 +01:00
c13e121150
Merge pull request #258 from AugustinLu/f-xsf-xyz-write-frequency
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Implementation of two additional keywords to control the frequency with which the XSF and XYZ coordinate files are written.
2023-11-07 18:43:18 +09:00
d8ddedab40
Merge remote-tracking branch 'origin/develop' into f-xsf-xyz-write-frequency
2023-11-07 18:06:48 +09:00
647471de1d
Merge pull request #284 from OrderN/f-proj_PadHamiltonianMatrix
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Manual updates for Padding Hamiltonian
2023-11-06 20:36:55 +09:00
972dcc3b1b
Manual (input parameters) for Hamiltonian Padding
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Manual (input parameters) for Hamiltonian Padding
2023-11-06 20:21:08 +09:00
1c80b83915
added explanation of padH in manual
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added explanation of padH in manual (partially)
2023-11-04 02:28:14 +09:00
74a2d5c278
Merge pull request #222 from OrderN/f-proj_PadHamiltonianMatrix
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Implementation of Hamiltonian padding
2023-11-04 00:05:04 +09:00
e22bbfcf4e
Fix indentation
2023-11-03 14:42:25 +00:00
6dcf07bd42
Merge branch 'develop' into f-proj_PadHamiltonianMatrix
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Since the branch f-proj-PadHamiltonianMatrix is consistent with develop three months ago, we need to merge the recent changes in develop.
2023-10-31 21:00:35 +09:00
8e5f11c43d
disable libint and ISF routines from external libraries
2023-10-30 16:57:36 +01:00
8523efb982
cleaning code for exx with gto
2023-10-30 16:24:39 +01:00
84a402ad47
Merge pull request #282 from OrderN/tk/fix-benchmark-output
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Fix all benchmarks to output to stdout
2023-10-27 11:33:55 +01:00
57cbae8c79
Write output to stdout in all benchmarks
2023-10-27 10:17:52 +01:00
d82c18123a
Merge remote-tracking branch 'origin/develop' into f-xsf-xyz-write-frequency
2023-10-13 18:19:29 +09:00
00329bba12
Merge pull request #272 from OrderN/ic-system-make
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Version Control system.make for different machines
2023-10-04 14:56:35 +01:00
a438a1fd7c
Merge pull request #266 from OrderN/tk-optimise-multiply
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Optimise threading in ompGemm multiply kernel
2023-10-04 14:46:35 +01:00
fa6845fc7f
Merge pull request #262 from OrderN/tk-profiling-inputs
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Add input configurations used for profiling
2023-10-04 12:26:30 +01:00
c9ffb73791
Address code review comments relating to documentation.
2023-10-04 12:00:40 +01:00
dc6a15cf85
Use full hostname domains, to make them more understandable. Fix code review issue with .
2023-10-04 11:14:51 +01:00
252abf14ee
Take care of case where GHA hostname domain is empty.
2023-10-04 10:59:36 +01:00
804325d08a
Merge branch 'develop' into tk-optimise-multiply
2023-10-04 10:50:58 +01:00
f8c1918102
Remove empty line
2023-10-04 10:48:59 +01:00
032ab15ae1
add system file for young
2023-09-28 17:04:48 +01:00
4c7f37aeb5
All omp kernels now use outer omp parallel region
2023-09-28 16:46:22 +01:00
b5de50f19e
Merge pull request #267 from OrderN/tk-omp-stacksize
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Set omp_stacksize in testsuite
2023-09-28 12:58:22 +01:00
8e7428a17b
Update documentation.
2023-09-28 10:59:09 +01:00
14c41c0054
Check if system.make file exists, throw decent error otherwise.
2023-09-27 16:37:49 +01:00
f4e899130b
Add system.make for kathleen.
2023-09-25 15:56:31 +01:00
2b73deae26
Change tab to spaces
2023-09-25 12:16:50 +01:00
a0482287d1
Read correct system.make for CI.
2023-09-25 12:04:18 +01:00
64e7ed1dad
Add printout in Makefile, to debug the CI.
2023-09-22 14:30:52 +01:00
2e03fb1809
Automate selection of system.make:
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Move all system.make-like files to their own subfolder.
Stop tracking system.make itself.
Make the Makefile choose the right system.*.make file based on the host automatically.
2023-09-22 14:12:53 +01:00
eeeac6a27b
Remove inner omp regions in ompDoik kernel
2023-09-22 12:22:48 +01:00
29a9d97eb7
Make non-threaded kernels explicitly serial
2023-09-22 11:20:55 +01:00
5ae4fe8b39
Merge branch 'tk-omp-stacksize' into tk-optimise-multiply
2023-09-21 12:30:57 +01:00
d26859d3bf
Set omp_stacksize in testsuite to 100M as first guess
2023-09-21 12:28:29 +01:00
042c1743e1
Add barriers
2023-09-20 16:58:13 +01:00
8364ba42d6
Try using orphaned directives to optimize omp region creation
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https://stackoverflow.com/questions/35347944/fortran-openmp-with-subroutines-and-functions/35361665#35361665
2023-09-20 15:54:40 +01:00
f606ad4d11
EXX Poisson solver info is now written in STDOUT
2023-09-16 14:28:28 +02:00
a4560feaa3
correct initialisation of EXX matrix size
2023-09-16 14:26:40 +02:00
75273fd1c7
Merge pull request #251 from OrderN/tk-reduce-pao-duplication
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Combine single_PAO_to_grid and single_PAO_to_grad
2023-09-15 14:02:36 +01:00
6bdd284a89
Merge pull request #257 from OrderN/bugfix-eigenvalue-format
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Fix issues with eigenvalue output format
2023-09-15 12:59:42 +01:00
f8c9ea6a7c
Updated format for k-point number in ASE output
2023-09-14 15:14:37 +01:00
Dave Bowler