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768e1ac5d8
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Vectorizing integrals
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2022-11-20 22:29:58 +01:00 |
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76eeade4d5
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Vectorizing integrals
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2022-11-20 19:27:23 +01:00 |
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c1bdfe7e93
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Starting to transpose
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2022-11-20 17:23:07 +01:00 |
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b2f79e2581
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Vectorizing numerical integrals
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2022-11-20 14:17:41 +01:00 |
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2798183c6d
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Removed labels in loc.f
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2022-11-19 16:16:04 +01:00 |
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1a708bcb81
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Merge branch 'dev' into good-dev-tc
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2022-11-19 15:26:05 +01:00 |
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v1j4y
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90f78a9b78
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Remove QR for CSFs because it does not work.
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2022-11-03 15:36:07 +01:00 |
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05be0276f0
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2 by 2 diag
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2022-11-03 14:30:30 +01:00 |
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eginer
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1e2f8ab44f
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adapted the tc_natorb with block diagonalization
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2022-10-29 20:07:33 +02:00 |
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eginer
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c7dd091b63
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split tc_prop.irp.f into tc_natorb.irp.f
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2022-10-29 18:53:25 +02:00 |
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eginer
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39d770686f
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moved the block diagonalization in utils/block_diag_degen.irp.f
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2022-10-29 18:42:46 +02:00 |
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eginer
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9716ee2b66
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working on rotate
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2022-10-26 18:32:08 +02:00 |
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eginer
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8c51af6c5a
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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eginer
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bdce53d8b1
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added many files and did a lot of documentation for bi-ortho scf
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2022-10-05 00:05:22 +02:00 |
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Abdallah Ammar
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445ad0221f
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Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
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2022-09-29 11:35:15 +02:00 |
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Abdallah Ammar
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7597fe9f5b
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prep tu git pull from olympe 2
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2022-09-29 11:34:40 +02:00 |
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AbdAmmar
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089b9eb18a
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dressing multi states
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2022-09-07 15:03:13 +02:00 |
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v1j4y
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bda97b39d6
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Working on LAPACK gramSchmidt. Not working with naive dgeqrf.
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2022-07-09 09:00:29 +02:00 |
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Abdallah Ammar
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d919d6ce7d
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forked v
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2022-07-05 01:17:43 +02:00 |
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7a67d69c0a
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au to Debye
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2022-05-19 11:12:20 +02:00 |
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f4512851bf
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provder for Ha to eV
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2022-05-19 10:42:29 +02:00 |
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7df3287241
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Fix bug introduced by 57527c94a2
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2022-05-12 10:12:36 +02:00 |
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e15dceaa10
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new format for pt2
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2022-05-11 12:59:58 +02:00 |
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57527c94a2
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update binom_func to avoid .999...
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2022-05-05 17:26:41 +02:00 |
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f168b885db
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Removed IPP dependency with intel using C quicksort
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2022-05-01 14:43:21 +02:00 |
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7cd6b13805
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C quicksort
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2022-05-01 14:27:16 +02:00 |
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25c50aab59
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Improving PT2
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2022-03-09 10:23:27 +01:00 |
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7770e4df58
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Fixing CSF
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2022-02-07 23:34:09 +01:00 |
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d428b721b2
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FIxed bug in CSF
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2022-02-04 11:09:33 +01:00 |
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4318b0a04b
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OpenMP nested merged
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2021-11-29 10:39:34 +01:00 |
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082b32b24f
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remove comments
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2021-11-23 10:33:37 +01:00 |
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0a4aec9f5e
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script test, omp flag
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2021-11-19 22:39:59 +01:00 |
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612f5a5e9c
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add a test to check if omp works on multiple levels
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2021-11-19 09:57:04 +01:00 |
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d521bfaa6f
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test comp flags
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2021-11-18 14:54:34 +01:00 |
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3d478029e8
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test intel bug
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2021-11-18 09:20:03 +01:00 |
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a5fdccfb97
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Portability
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2021-11-17 00:47:36 +01:00 |
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Emmanuel Giner
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26177b12ca
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fixed bug in give_explicit_poly_and_gaussian
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2021-06-28 11:52:06 +02:00 |
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b636fbfee9
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Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
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2021-06-11 16:31:05 +02:00 |
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Emmanuel Giner
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ca2b58b495
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fixed two rdms
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2021-06-03 14:57:45 +02:00 |
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00dfa11f4f
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Removed OMP in sorting
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2021-05-31 19:02:25 +02:00 |
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d45f6091da
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Sorting compatible with old IPP
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2021-05-31 12:16:00 +02:00 |
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3837dea58c
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Improving sort
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2021-05-31 11:47:34 +02:00 |
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2c3a25e20a
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Cleaned sorting
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2021-05-31 10:45:37 +02:00 |
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c4a91c78c9
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Fix gfortrab compilation
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2021-05-31 08:28:00 +02:00 |
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32e2afca90
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Using Intel IPP for sorting
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2021-05-31 01:49:34 +02:00 |
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c226ffd9df
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forgot file
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2021-05-16 11:24:05 +02:00 |
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Emmanuel Giner
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96b9884017
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added some orbitals freezing in scf utils
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2021-05-10 01:31:34 +02:00 |
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7d39c58ea9
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Fixed get_phase_qp_to_cfg
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2021-04-17 02:03:31 +02:00 |
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8102d43aff
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Removed internal reads in zmq
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2021-03-31 13:36:42 +02:00 |
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1d148f84bb
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erf -> derf
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2021-03-21 21:06:41 +01:00 |
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