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952ca05bf0
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Fix previous commit
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2023-11-15 13:20:30 +01:00 |
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f1764a5717
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Better error message in trexio read
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2023-11-15 13:03:07 +01:00 |
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a7523fbf77
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Now using posix_memalign
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2023-10-06 11:33:33 +02:00 |
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eaa44b45c4
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Fixed bug in Jastrow en HPC
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2023-09-27 22:12:26 +02:00 |
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c70b7b246b
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Fixed Jastrow GL for spin-independent Jastrow
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2023-09-27 15:56:37 +02:00 |
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0ddaf0cd29
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cast
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2023-09-26 17:34:57 +02:00 |
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89a4a57c32
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Added spin-independent Jastrow
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2023-09-26 17:32:51 +02:00 |
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ad378103a5
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Fixed cast
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2023-09-26 16:25:24 +02:00 |
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1dc1c0f192
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Fixed warning with Clang
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2023-09-26 16:10:37 +02:00 |
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233edeeae2
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Fixed warning with Clang
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2023-09-26 16:02:10 +02:00 |
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ab596fe408
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Fix CI
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2023-09-26 15:18:22 +02:00 |
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de98045fe4
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Simplifying Fortran
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2023-09-22 16:56:48 +02:00 |
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0d9af3c497
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Cleaning Fortran
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2023-09-22 16:41:43 +02:00 |
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50fa3aa754
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Introduced qmckl_constants module
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2023-09-22 09:33:54 +02:00 |
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7a995a0f6b
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Simplify Fortran call
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2023-09-21 13:02:13 +02:00 |
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0d2327cae3
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Accelerated 1-body Jastrow
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2023-09-21 12:37:57 +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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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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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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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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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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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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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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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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