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46785ddb7e
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Fixing IVDEP CI
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2023-09-15 10:23:29 +02:00 |
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6939891ac3
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Bug in J_gl
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2023-09-14 17:41:45 +02:00 |
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42222f73a5
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Merge olympe2:qmckl
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2023-09-14 11:01:13 +02:00 |
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6919e16f9a
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Update version to 0.5.2
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2023-09-14 11:01:08 +02:00 |
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561373fe4f
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Improved configure for nvc
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2023-09-14 11:00:24 +02:00 |
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c66188e641
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Cleaning in SM
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2023-09-14 09:56:28 +02:00 |
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932263d22f
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Cleaning in SM
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2023-09-14 09:54:50 +02:00 |
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10ee050050
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Removed IVPDEP from SM
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2023-09-14 09:53:17 +02:00 |
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2291103a9b
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Merge branch 'master' of github.com:TREX-CoE/qmckl
Conflicts:
org/qmckl_sherman_morrison_woodbury.org
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2023-09-14 09:43:59 +02:00 |
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fd2addb370
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Added IVDEP and ALIGNED in configure.ac
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2023-09-14 09:41:15 +02:00 |
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d77dc26e52
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Fix bugs for Python and Jastrow
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2023-09-13 16:22:23 +02:00 |
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3db1765cdb
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Reduced OMP stack size
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2023-09-13 13:23:16 +02:00 |
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5303bf88b3
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Fixed bug in Jastrow gradient and Laplacian
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2023-09-12 17:50:13 +02:00 |
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4133a6ba0e
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Fixed bug in 3-body Jastrow. Tested in CHAMP->correct
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2023-09-12 16:41:26 +02:00 |
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fc7d8b2af5
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Testing CI
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2023-09-12 11:28:14 +02:00 |
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1b5ce50b78
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Testing CI
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2023-09-12 11:25:53 +02:00 |
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a5139dd66d
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Update ax_openmp.m4
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2023-09-12 11:22:27 +02:00 |
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85e7592a6a
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Workflows
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2023-09-12 11:12:55 +02:00 |
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cbc8b9bd58
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Fixes in Fortran interface
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2023-09-11 17:05:41 +02:00 |
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c176cd86c3
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Update version in python
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2023-08-31 18:13:37 +02:00 |
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ecc19af2ba
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Remove GPU from configure
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2023-08-31 17:31:27 +02:00 |
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a14d8abd52
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Example in C
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2023-08-31 12:05:37 +02:00 |
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5d1373a2fb
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Version 0.4.1
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2023-08-29 11:26:16 +02:00 |
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bbf596bb4c
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Fix AO bug in HPC
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2023-08-24 10:14:37 +02:00 |
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803f914fb3
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Initialize ao_vgl to zero
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2023-08-24 09:59:57 +02:00 |
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1f3a08fa30
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Avoid FPE in Jastrow GL
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2023-08-23 14:32:33 +02:00 |
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2a38543ba0
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Avoid FPE in Jastrow
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2023-08-23 13:58:51 +02:00 |
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71d271572e
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Check values of type_nucl in Jastrow
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2023-08-23 13:40:32 +02:00 |
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5b64b44b1f
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Merge pull request #111 from fmgjcoppens/wb3x3
Wb3x3
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2023-07-13 09:44:50 +02:00 |
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38a7c3ba6f
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Merge pull request #109 from fmgjcoppens/wb2x2_doc
Wb2x2 doc kernel
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2023-07-13 09:44:31 +02:00 |
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Francois Coppens
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44323468e6
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Added woodbury 3x3 HPC and DOC kernels back. They pass the tests.
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2023-07-12 15:48:43 +02:00 |
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Francois Coppens
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81be8263a0
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Fixed mismached array size in splitting doc kernel. Test passes now.
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2023-07-12 15:48:05 +02:00 |
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Francois Coppens
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5f888abe5b
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Added missing headers and interfaces.
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2023-07-12 15:48:04 +02:00 |
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Francois Coppens
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17398059d5
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Woodbury 2x2 doc kernel passed test.
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2023-07-12 15:48:04 +02:00 |
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Francois Coppens
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bb8377edc8
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Made documentation vectors, matrices, conversion functions square for easier code comprehenisibility.
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2023-07-12 15:48:04 +02:00 |
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Francois Coppens
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41745409a0
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Doc kernel.
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2023-07-12 15:48:04 +02:00 |
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Francois Coppens
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883416d84c
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Added WB2 kernel back.
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2023-07-12 15:48:04 +02:00 |
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db13db8afa
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Enable FPE tracking
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2023-06-29 15:56:11 +02:00 |
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5228c287ad
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Fix #110
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2023-06-21 14:42:40 +02:00 |
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9211bf576f
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Fix typo
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2023-06-14 11:45:39 +02:00 |
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53df240ca3
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Fix typo
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2023-06-14 11:44:00 +02:00 |
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15e3c7a4c8
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Trick to make MKL efficient on AMD
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2023-06-14 09:11:58 +02:00 |
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cf14f1c32b
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2023-05-26 09:51:52 +02:00 |
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dee0054c34
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More compact error checking in Jastrow
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2023-05-26 09:51:15 +02:00 |
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42d89b6e2f
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Delete devskim.yml
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2023-05-25 03:00:33 +02:00 |
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e3f99d0030
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Jastrow ee and en OK in QMC=Chem
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2023-05-25 01:38:50 +02:00 |
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edbe33f40f
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Updated tests for Jastrow with kappa=0.6
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2023-05-25 01:12:05 +02:00 |
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1e4bf9631f
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Tests for qmckl_distance_rescaled
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2023-05-24 23:56:19 +02:00 |
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5c019b06e3
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Fixed sign error in jastrow gradient
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2023-05-24 12:41:45 +02:00 |
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04d599649b
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Rewrote
qmckl_compute_jastrow_champ_factor_ee_gl_hpc
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2023-05-24 11:32:23 +02:00 |
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