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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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7987d6a18a
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Renamed deriv_e in to gl
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2023-05-24 11:12:15 +02:00 |
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19a0a4a675
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Rewrote Jastrow ee
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2023-05-23 13:49:26 +02:00 |
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cfda515885
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Improved HPC jastrow fee
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2023-05-23 09:51:55 +02:00 |
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92705b7c87
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Debugging Jastrow
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2023-05-22 19:15:17 +02:00 |
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95b579dfc8
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More flexibility in setting Jastrow
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2023-05-19 16:35:05 +02:00 |
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252baa4721
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ao_num=30 in H2 example
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2023-05-02 14:24:30 +02:00 |
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7bec8b7984
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Improved HPC of jastrow deriv
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2023-04-11 19:16:14 +02:00 |
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b0bec3bc6c
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Improved HPC of jastrow deriv
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2023-04-11 18:51:05 +02:00 |
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5093b2c35c
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HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e
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2023-04-11 16:20:56 +02:00 |
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2153cfccf6
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Optimized Jasrow
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2023-03-31 19:58:30 +02:00 |
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e4023b426e
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Fixed address sanitizer
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2023-03-31 19:20:25 +02:00 |
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78cf825219
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Caching of tangled files for better behvior of make
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2023-03-31 15:10:30 +02:00 |
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5ae8828684
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Jastrow OK
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2023-03-31 14:41:32 +02:00 |
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daddb57200
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Total jastrow value
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2023-03-31 13:37:35 +02:00 |
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0c35d11165
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Total value of the Jastrow
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2023-03-30 18:17:33 +02:00 |
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0c136ab950
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Renamed Jastrow into Jastrow_champ
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2023-03-30 17:07:11 +02:00 |
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fdf6b905bb
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Working on Jastrow
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2023-03-30 12:34:17 +02:00 |
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2ecfc55dbc
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Added eN cusp fitting in MOs
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2023-03-17 14:54:58 +01:00 |
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