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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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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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c83dc804b4
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Clean VFC probes
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2022-09-28 16:37:50 +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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Aurelien Delval
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f10a2fe91e
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Modify the vfc_ci wrapper and its config
- init and dump have to be called manually
- Few config changes to fix CI
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2022-09-27 13:37:06 +00:00 |
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858bdbf7f4
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Cleaned qmckl_dgemm integration
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2022-09-22 16:43:57 +02:00 |
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vijay
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eb27207bd9
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Merge branch 'master' into qmckl_dgemm_integration
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2022-09-22 09:51:31 +02:00 |
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368604633d
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Moved rescale factors in Jastrow, removed kappa from names
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2022-09-09 13:55:07 +02:00 |
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9f4731ff94
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Make eN scaling nucleus-specific
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2022-09-08 14:05:09 +02:00 |
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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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vijay
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cbabbd8490
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Merge branch 'master' into qmckl_dgemm_integration
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2022-08-11 15:45:51 +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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v1j4y
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9a5178b011
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Fixed indices caused by typo.
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2022-08-09 17:09:09 +02:00 |
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v1j4y
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e822694a56
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Protected qmckldgemm stuff with ifdefs.
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2022-08-09 16:11:40 +02:00 |
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v1j4y
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46a26c7028
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Added modified qmckl_blas including qmckl_dgemm_tiled_avx2 call.
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2022-08-09 16:01:48 +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
|
Fix examples in doc
|
2022-06-15 19:17:05 +02:00 |
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3b6a85d404
|
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
|
2022-06-15 16:13:15 +02:00 |
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c0e82939ac
|
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
|
python -> python3
|
2022-06-07 15:55:48 +02:00 |
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222574e985
|
transa -> transb: Thanks to Axel Auweter ;-)
|
2022-06-03 15:38:02 +02:00 |
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