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6caf3521a4
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commented loops
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2024-02-07 17:06:27 +01:00 |
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c6ea9c13a4
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Removed ivdep
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2024-02-07 17:04:18 +01:00 |
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f08ed5da6d
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Fixing memset
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2024-02-06 22:39:52 +01:00 |
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3a73e5722b
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2024-02-06 22:27:27 +01:00 |
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a0e1843963
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Fix memset
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2024-02-06 22:27:17 +01:00 |
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5060bde30f
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Moved ivdep after omp simd
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2024-01-30 23:46:06 +01:00 |
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dd3db966b0
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Replace += by = ... + for better FMA
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2024-01-30 11:31:07 +01:00 |
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43ebd409a8
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Improved vectorization of mo_value
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2024-01-29 11:59:39 +01:00 |
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d257e28b92
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Fix bug in HPC laplacian AO
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2024-01-11 14:33:40 +01:00 |
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7fc10a47a1
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Fixed memory leak
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2023-11-30 19:14:32 +01:00 |
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43b4aa81bd
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Revert to old way of computing ranges
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2023-11-30 12:56:06 +01:00 |
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b1891b267e
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New way to compute the nucleus range
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2023-11-30 12:50:06 +01:00 |
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141a0a866e
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Fixed tests
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2023-11-30 01:22:08 +01:00 |
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dba15f6b84
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2023-11-30 01:17:23 +01:00 |
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27b1134a4c
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Precision adjusted for MOs
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2023-11-30 01:17:18 +01:00 |
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addman2
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2f69d2af21
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Update qmckl_ao.org
typo in documentation
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2023-11-29 19:53:03 +01:00 |
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f150eb1610
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Added functions to test the number of bits of precision
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2023-11-29 11:41:16 +01:00 |
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4df54f21c7
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Removed calloc
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2023-11-29 02:10:20 +01:00 |
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c6d193887a
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Fixed single precision
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2023-11-29 01:18:15 +01:00 |
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dbb49a2df5
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Introduced SP in ao->mo
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2023-11-28 23:37:15 +01:00 |
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6bf9388a4e
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Added control of precision in AOs
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2023-11-28 17:00:39 +01:00 |
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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 |
|
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
|
Fixed mismached array size in splitting doc kernel. Test passes now.
|
2023-07-12 15:48:05 +02:00 |
|
Francois Coppens
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5f888abe5b
|
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
|
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
|
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
|
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
|
Fix #110
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2023-06-21 14:42:40 +02:00 |
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9211bf576f
|
Fix typo
|
2023-06-14 11:45:39 +02:00 |
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53df240ca3
|
Fix typo
|
2023-06-14 11:44:00 +02:00 |
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15e3c7a4c8
|
Trick to make MKL efficient on AMD
|
2023-06-14 09:11:58 +02:00 |
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dee0054c34
|
More compact error checking in Jastrow
|
2023-05-26 09:51:15 +02:00 |
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e3f99d0030
|
Jastrow ee and en OK in QMC=Chem
|
2023-05-25 01:38:50 +02:00 |
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edbe33f40f
|
Updated tests for Jastrow with kappa=0.6
|
2023-05-25 01:12:05 +02:00 |
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1e4bf9631f
|
Tests for qmckl_distance_rescaled
|
2023-05-24 23:56:19 +02:00 |
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5c019b06e3
|
Fixed sign error in jastrow gradient
|
2023-05-24 12:41:45 +02:00 |
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04d599649b
|
Rewrote
qmckl_compute_jastrow_champ_factor_ee_gl_hpc
|
2023-05-24 11:32:23 +02:00 |
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7987d6a18a
|
Renamed deriv_e in to gl
|
2023-05-24 11:12:15 +02:00 |
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19a0a4a675
|
Rewrote Jastrow ee
|
2023-05-23 13:49:26 +02:00 |
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cfda515885
|
Improved HPC jastrow fee
|
2023-05-23 09:51:55 +02:00 |
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92705b7c87
|
Debugging Jastrow
|
2023-05-22 19:15:17 +02:00 |
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95b579dfc8
|
More flexibility in setting Jastrow
|
2023-05-19 16:35:05 +02:00 |
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252baa4721
|
ao_num=30 in H2 example
|
2023-05-02 14:24:30 +02:00 |
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7bec8b7984
|
Improved HPC of jastrow deriv
|
2023-04-11 19:16:14 +02:00 |
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b0bec3bc6c
|
Improved HPC of jastrow deriv
|
2023-04-11 18:51:05 +02:00 |
|
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5093b2c35c
|
HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e
|
2023-04-11 16:20:56 +02:00 |
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2153cfccf6
|
Optimized Jasrow
|
2023-03-31 19:58:30 +02:00 |
|
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e4023b426e
|
Fixed address sanitizer
|
2023-03-31 19:20:25 +02:00 |
|
|
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5ae8828684
|
Jastrow OK
|
2023-03-31 14:41:32 +02:00 |
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daddb57200
|
Total jastrow value
|
2023-03-31 13:37:35 +02:00 |
|
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0c35d11165
|
Total value of the Jastrow
|
2023-03-30 18:17:33 +02:00 |
|
|
|
0c136ab950
|
Renamed Jastrow into Jastrow_champ
|
2023-03-30 17:07:11 +02:00 |
|
|
|
fdf6b905bb
|
Working on Jastrow
|
2023-03-30 12:34:17 +02:00 |
|
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2ecfc55dbc
|
Added eN cusp fitting in MOs
|
2023-03-17 14:54:58 +01:00 |
|
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e10c7584ff
|
Improved tensors in qmcalk_blas:
|
2023-03-16 16:52:01 +01:00 |
|
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|
c0131d5da4
|
Improved en_distance
|
2023-03-14 19:13:49 +01:00 |
|
|
|
21336e0178
|
Working on e-n cusp
|
2023-03-14 14:59:14 +01:00 |
|
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|
4241461a20
|
Added ~ao_ang_mom~ and ~ao_nucl~
|
2023-03-13 17:06:41 +01:00 |
|
|
|
3f33db6887
|
Transposed en_distance
|
2023-03-13 15:32:35 +01:00 |
|
|
|
44c4c6c6d5
|
qmckl_mo_basis_select_mo is qmckl_exit_code, not bool
|
2023-03-09 11:01:55 +01:00 |
|
|
|
c715f3e31f
|
Cleaning in Jastrow
|
2023-03-07 14:42:54 +01:00 |
|
|
|
b269cd7403
|
Documentation
|
2023-03-05 23:38:34 +01:00 |
|
|
|
3ebb304218
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2023-03-02 10:10:49 +01:00 |
|
