Francois Coppens
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9c608166ec
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Added compiler dependent macros that define vectorization pragmas.
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2023-01-20 14:50:03 +01:00 |
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Francois Coppens
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fcf0907b82
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Added kernel template generator with padding based on SIMD_LENGTH.
Tested with 21x21 square matrices with SIMD_LENGTH = 4.
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2023-01-20 14:50:03 +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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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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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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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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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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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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