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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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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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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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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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0d9af3c497
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Cleaning Fortran
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2023-09-22 16:41:43 +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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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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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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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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252baa4721
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ao_num=30 in H2 example
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2023-05-02 14:24:30 +02:00 |
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21336e0178
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Working on e-n cusp
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2023-03-14 14:59:14 +01:00 |
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4241461a20
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Added ~ao_ang_mom~ and ~ao_nucl~
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2023-03-13 17:06:41 +01:00 |
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3f33db6887
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Transposed en_distance
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2023-03-13 15:32:35 +01:00 |
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ffa7355299
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make cutoff const in AO
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2023-01-26 17:45:58 +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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50e6037f93
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removed intrinsics header
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2022-10-20 14:41:22 +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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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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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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5512c1b41c
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Fixed bug in ao_value
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2022-08-14 16:09:58 +02:00 |
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60ef0dc7a6
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Redesign walkers
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2022-08-07 15:28:00 +02:00 |
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2aa904bed9
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auto-generation of providers
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2022-08-02 14:12:58 +02:00 |
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b8f0142597
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Merge branch 'master' into fix-memory-leaks
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2022-07-11 09:47:24 +02:00 |
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e08456bd61
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Introduced write_provider org functions
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2022-07-09 13:11:20 +02:00 |
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8ee9e9dcca
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check mask in jastrow
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2022-07-09 11:34:38 +02:00 |
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daf85efe67
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Fix some memory leaks in the tests
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2022-07-08 17:43:11 +02:00 |
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6ba83ee33f
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Avoid duplicate storage of constant parameters in nucleus and electron
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2022-07-08 09:43:42 +02:00 |
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06e6221d33
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Avoid duplicate storage of constant parameters in AO
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2022-07-08 09:15:17 +02:00 |
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cd6de216b8
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Memory alignment in qmckl_malloc
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2022-06-29 13:59:09 +02:00 |
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d5fcd2e0fe
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Intrinsics for AOs and alignment
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2022-06-29 13:31:58 +02:00 |
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1b6cf47f0d
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Fixed bug in HPC version of AOs
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2022-06-15 23:21:31 +02:00 |
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28fe475425
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Fix examples in doc
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2022-06-15 19:17:05 +02:00 |
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c0e82939ac
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Switch for asm in AOs
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2022-06-14 22:30:33 +02:00 |
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07e1e44f05
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Include assembly in qmckl_ao
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2022-06-11 10:57:58 +02:00 |
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ec7201783f
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Possibility to compute only values
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2022-05-10 19:18:19 +02:00 |
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b2c5542031
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Fixed bug in AO HPC
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2022-05-06 11:30:21 +02:00 |
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94035929e4
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Fixed cppcheck
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2022-04-05 11:45:02 +02:00 |
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6fb261d635
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warnings
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2022-04-05 11:15:42 +02:00 |
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9b1f648437
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Accelerated AO->MO transformation
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2022-03-28 16:53:36 +02:00 |
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5ecb1d6326
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Faster AOs
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2022-03-21 18:32:39 +01:00 |
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9124c9209a
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2022-03-11 13:16:48 +01:00 |
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5b6f530255
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Fix debug build
Added missing preprocessor wrapper
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2022-03-01 14:17:38 +01:00 |
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