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7ac73761fc
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2023-01-17 15:00:15 +01:00 |
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d84b44c0c7
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Merge pull request #97 from fmgjcoppens/master
Kernel templates
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2022-12-20 11:35:57 +01:00 |
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Francois Coppens
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792e430f66
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Return statement in wrong scope.
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2022-12-16 12:04:42 +01:00 |
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Francois Coppens
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0415b68513
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Added QMCkl NULL-context checking in template.
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2022-12-16 11:43:52 +01:00 |
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Francois Coppens
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1af5ddc76c
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Added partial Python C-template generation for the qmckl_sherman_morrison kernel.
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2022-12-15 16:14:57 +01:00 |
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499178c3da
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Hide problemo print
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2022-12-09 11:20:36 +01:00 |
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0c5c2bed41
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Moved qmckl_f.F90 into include
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2022-12-09 11:19:26 +01:00 |
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2fdc4ea432
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Added qmckl.h to make source
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2022-12-09 11:12:27 +01:00 |
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32366c2f19
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Clean tangle
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2022-12-08 18:34:32 +01:00 |
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68f11784ff
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Merge pull request #94 from tgorni/master
Added make source target to generate source code only
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2022-12-01 09:53:37 +01:00 |
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Tommaso Gorni
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4022f1050d
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Added make source target to generate source code only
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2022-11-30 16:23:34 +01:00 |
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088bca96f3
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Fix maintainer mode
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2022-11-24 16:21:11 +01:00 |
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cb96b1122f
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Merge remote-tracking branch 'origin/qmckl_extra'
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2022-11-24 16:18:01 +01:00 |
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ca22f0c277
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Maintainer mode file
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2022-11-24 16:17:47 +01:00 |
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Otto Kohulak
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84217bd3c1
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Add qmckl_extra pointer
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2022-11-24 15:21:32 +01:00 |
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ea11fd3b15
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Fixing CI
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2022-11-18 14:15:13 +01:00 |
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20da9cc7d8
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Better Error handling in point
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2022-11-18 14:08:16 +01:00 |
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0f1cf7d147
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Fixed wrong dimensions
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2022-11-18 13:30:54 +01:00 |
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1b93955506
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Fixed unused variable ‘rc’
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2022-11-18 09:28:13 +01:00 |
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6fb14c9a3a
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Fixed Jastrow with asymptotic values
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2022-11-17 19:20:12 +01:00 |
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da2d8f6250
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1-body jastrow dimensioned by nucl type
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2022-11-17 16:54:49 +01:00 |
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5a6d064ce0
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Added asymp_a
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2022-11-17 15:45:22 +01:00 |
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ca15c2866d
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Added rescaling MO coefs
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2022-11-17 14:50:29 +01:00 |
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68ea4ad588
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Fixed security in CI
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2022-11-16 23:09:25 +01:00 |
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e7ab147194
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Fix CI
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2022-11-16 23:02:53 +01:00 |
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79f3298343
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Create flawfinder.yml
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2022-11-16 23:02:02 +01:00 |
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5a1a8aae10
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Fix security issues in CI
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2022-11-16 22:55:50 +01:00 |
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13d1661428
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Token permissions in CI
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2022-11-16 22:55:50 +01:00 |
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aa42d62ac0
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Create devskim.yml
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2022-11-16 22:55:24 +01:00 |
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90d4cbfd20
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Create scorecards.yml
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2022-11-16 22:35:56 +01:00 |
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dbd5530878
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Fix GH workflow
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2022-11-16 22:24:18 +01:00 |
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f180d6fcf4
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Improve GitHub actions
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2022-11-16 22:21:25 +01:00 |
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a19b1804ad
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Fix CI
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2022-11-16 22:16:14 +01:00 |
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fab7df908b
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Cleaning Jastrow
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2022-11-16 17:54:59 +01:00 |
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841e756420
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Renaming *ord_v* in Jastrow
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2022-11-16 11:58:44 +01:00 |
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e66950bbea
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Fixed Fortran interface of Jastrow (2)
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2022-11-14 15:06:58 +01:00 |
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a3a649898f
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Fixed Fortran interface of Jastrow
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2022-11-14 15:01:56 +01:00 |
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d69e4ca2a5
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Introduce Fortran interface for Jastrow
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2022-11-14 14:57:16 +01:00 |
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3a3b03b2ce
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Cleaning configure
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2022-10-20 15:44:11 +02:00 |
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50e6037f93
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removed intrinsics header
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2022-10-20 14:41:22 +02:00 |
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245220211b
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configure --without-python
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2022-10-13 15:49:45 +02:00 |
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3cef6da499
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Update README
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2022-10-13 14:13:18 +02:00 |
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99fb6269a5
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Openmp in AOs if more than 16 points to compute
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2022-10-13 11:53:49 +02:00 |
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3e2ea5f2ca
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Inline powers in AOs
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2022-10-13 11:48:40 +02:00 |
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485571f771
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Added restrict in AOs sparse
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2022-10-13 11:31:44 +02:00 |
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1c5713f2f6
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Add options for PGCC and PGF90 compilers
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2022-10-13 10:30:56 +02:00 |
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d6ddfda80a
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Added dependency to config.h in makefiles
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2022-10-11 17:56:28 +02:00 |
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1b02b49f51
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Sparse AO contraction coefficients
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2022-10-11 17:46:30 +02:00 |
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be376d70d0
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Fix CI
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2022-10-11 09:55:07 +02:00 |
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4dd397f630
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Test 5 in AO
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2022-10-11 09:49:42 +02:00 |
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