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e8c7a69c5a
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Add qmckl_adjugate_safe proxy function
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2022-08-22 17:31:15 +02:00 |
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0d6a07705c
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Merge branch 'master' into add-python-api
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2022-08-22 12:11:07 +02:00 |
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e05b589e79
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Add qmckl_dgemm_safe proxy function
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2022-08-22 12:05:28 +02:00 |
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5fffb52513
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Fixed Fortran interface for MOs
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2022-08-18 16:13:51 +02:00 |
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5666b52d92
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Added qmckl_mo_basis_select_mo
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2022-08-17 13:42:17 +02:00 |
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d5289057cd
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Documentation in MOs
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2022-08-17 12:56:57 +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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725e488199
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Fortran interface for qmckl_last_error
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2022-08-10 16:19:33 +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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7ad69a5426
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Introduced qmckl_last_error
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2022-08-02 14:12:58 +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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1600041f6c
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Fix the qmckl_context test to pass in DEBUG mode
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2022-07-11 10:21:16 +02:00 |
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cdd3d91e3a
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Fix Jastrow test
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2022-07-11 10:09:34 +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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062e06693a
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Fix qmckl_memory test
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2022-07-11 09:46:13 +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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21a9d6c51e
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mask in MOs
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2022-07-09 11:17:52 +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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1b846de413
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Check in malloc
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2022-07-07 18:25:49 +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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3b6a85d404
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Fix typo
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2022-06-15 16:20:12 +02:00 |
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b5423dca3d
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Add missing fortran line
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2022-06-15 16:13:15 +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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2784e894d4
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python -> python3
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2022-06-07 15:55:48 +02:00 |
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222574e985
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transa -> transb: Thanks to Axel Auweter ;-)
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2022-06-03 15:38:02 +02:00 |
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7e854175cc
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Added Python example.
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2022-05-20 23:20:06 +02:00 |
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ce1aeb324d
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Change point API to make it consistent for Python
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2022-05-20 19:57:01 +02:00 |
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bd299126c1
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Fix tests
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2022-05-20 19:22:56 +02:00 |
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e00e034497
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Merge branch 'master' into add-python-api
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2022-05-20 19:19:42 +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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d1e88ad475
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Fixed efence compilation
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2022-05-06 11:29:46 +02:00 |
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e54ec07e6b
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warnings
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2022-05-06 00:21:55 +02:00 |
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b70dd91db9
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Fix bad style
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2022-05-06 00:18:23 +02:00 |
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2ea9e50421
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Fixed cppcheck
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2022-05-06 00:15:40 +02:00 |
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922dbe8112
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2022-05-05 21:02:31 +02:00 |
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cc81057ff2
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Renaming
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2022-05-05 21:00:50 +02:00 |
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1889fed100
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Fixed mo bug
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2022-05-05 20:49:44 +02:00 |
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5a833cf3f0
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Restored dgemm for AO to MO in doc version
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2022-05-05 16:25:32 +02:00 |
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7fd6a7322a
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Update local energy (size_max)
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2022-05-04 17:47:06 +02:00 |
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4367d03353
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Fix typos in function names
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2022-05-02 16:37:15 +02:00 |
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5c5c13f5b3
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Fix previous commit
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2022-04-20 16:11:06 +02:00 |
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e995d81b7e
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Add Fortran interfaces in MOs
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2022-04-20 15:56:10 +02:00 |
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