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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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063aada9e4
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Added --with-icx
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2023-11-28 12:44:35 +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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5d8dfacffe
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Bump version to 0.5.4
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2023-10-06 11:35:02 +02:00 |
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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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5118359099
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Bump version
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2023-09-26 17:37:17 +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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47c4ee7d01
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Fixed parallel build with Fortran
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2023-09-26 16:00:49 +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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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
|
Fix AO bug in HPC
|
2023-08-24 10:14:37 +02:00 |
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803f914fb3
|
Initialize ao_vgl to zero
|
2023-08-24 09:59:57 +02:00 |
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1f3a08fa30
|
Avoid FPE in Jastrow GL
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2023-08-23 14:32:33 +02:00 |
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