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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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f15463b7aa
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Merge pull request #90 from v1j4y/qmckl_python
Qmckl python
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2022-10-11 09:39:47 +02:00 |
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v1j4y
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b1103a1ae5
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Fixed tests.
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2022-10-09 11:32:07 +02:00 |
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v1j4y
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b925cac7e2
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Added provide local energy.
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2022-10-09 00:04:15 +02:00 |
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v1j4y
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77d399f460
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Fixed error message.
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2022-10-09 00:04:03 +02:00 |
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v1j4y
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86a92f2494
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Added size_max for set determinant.
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2022-10-09 00:03:45 +02:00 |
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0035feb989
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Moved fortran source in include
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2022-10-07 14:33:27 +02:00 |
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fe0ad737d8
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Make --with-openmp default
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2022-10-07 09:36:06 +02:00 |
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0def40720d
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Fixed --enable-hpc
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2022-10-06 22:39:35 +02:00 |
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5a0038e96f
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Trying to fix pkgconfig
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2022-10-06 10:26:49 +02:00 |
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c66be3602a
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debug flags
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2022-10-06 10:22:59 +02:00 |
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de6b2d27f3
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Fix bug in configure
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2022-09-28 18:00:16 +02:00 |
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5c62bc1c71
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Added --disable-doc to configure
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2022-09-28 17:52:33 +02:00 |
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c83dc804b4
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Clean VFC probes
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2022-09-28 16:37:50 +02:00 |
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3f8ee854c4
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Simplified VFC probes in Fortran
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2022-09-28 11:35:15 +02:00 |
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f2875ed133
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Merge pull request #89 from PurplePachyderm/TREX-CoE-master
Change vfc_ci wrapper library and config
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2022-09-28 09:36:26 +02:00 |
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Aurelien Delval
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72274cda4e
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Conditional ignore for qmckl_probes calls in distance test
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2022-09-27 14:29:30 +00:00 |
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