LCPQ
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QCaml
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486 Commits 3 Branches 0 Tags 14 MiB
Commit Graph

486 Commits

Author SHA1 Message Date
Anthony Scemama 72422d84b5 Updated configure 2019-04-04 00:38:57 +02:00
Anthony Scemama 1933e560d2 Updated configure 2019-04-04 00:38:05 +02:00
Anthony Scemama 1a9f1ac54b Accelerated FCI 2019-04-04 00:28:29 +02:00
Anthony Scemama 34033829e4 Working on CI 2019-04-03 23:09:20 +02:00
Anthony Scemama c2ead899d9 Accelerated direct FCI 2019-04-03 22:27:41 +02:00
Anthony Scemama 5e399dac44 Accelerated direct FCI 2019-04-03 22:17:20 +02:00
Anthony Scemama 43ee562711 Accelerated FCI 2019-04-03 18:46:59 +02:00
Anthony Scemama 4de337619f FCI with direct davidson 2019-04-03 18:09:13 +02:00
Anthony Scemama f00a490b5e Split and join matrices 2019-04-02 14:34:37 +02:00
Anthony Scemama 3c3b2f14ab Working on CI 2019-04-02 11:54:04 +02:00
Anthony Scemama 5bd2edde7b Fixed SharedMemory 2019-04-01 16:05:43 +02:00
Anthony Scemama dce6e3fb66 Added SharedMemory 2019-04-01 15:21:22 +02:00
Anthony Scemama 4a6f23dcdd Added SharedMemory 2019-04-01 15:20:17 +02:00
Anthony Scemama db70b22629 Prepared inter-node 2019-03-29 23:39:47 +01:00
Anthony Scemama 0897beabd5 Added Node module in parallel 2019-03-29 23:15:57 +01:00
Anthony Scemama 1896d9c45f Reduced RAM in F12 2019-03-29 19:01:51 +01:00
Anthony Scemama 33387b6c24 Memory mapped 4idx 2019-03-29 17:38:19 +01:00
Anthony Scemama 2342f15b5f Broadcast for large arrays 2019-03-28 23:38:15 +01:00
Anthony Scemama 0321b53ec3 F12CI with parallel dressing 2019-03-28 10:32:54 +01:00
Anthony Scemama f77b7f07d5 Matrix product in batches 2019-03-28 09:37:43 +01:00
Anthony Scemama 69faafb6f7 FCIF12 OK for 2 electrons 2019-03-26 18:02:22 +01:00
Anthony Scemama 0e34cde735 Generalized F12 2019-03-26 10:38:50 +01:00
Anthony Scemama 97eacaba23 Generalized bitstrings 2019-03-26 01:20:17 +01:00
Anthony Scemama b28212a959 Added Bitstring 2019-03-25 19:28:38 +01:00
Anthony Scemama 99f5fe0aef F12 matrix built as a stream 2019-03-25 16:50:36 +01:00
Anthony Scemama e63bec19d1 Fixed expo_s and gamma 2019-03-25 15:47:44 +01:00
Anthony Scemama 7fbab4236f F12 seems ok 2019-03-25 15:20:01 +01:00
Anthony Scemama 075455fc9c Fixed bug in F12 integrals 2019-03-25 10:54:23 +01:00
Anthony Scemama e21aea2b16 Merged 2019-03-25 09:17:13 +01:00
Anthony Scemama 48939ed7cf Fixed open shells CAS 2019-03-23 15:54:46 +01:00
Anthony Scemama 0a6b8e30a4 Fixed f12 integrals 2019-03-23 14:54:59 +01:00
Anthony Scemama 494b0a2e3c Searching bug in CAS+EN2 2019-03-23 01:06:38 +01:00
Anthony Scemama 2735688efe Davidson F12CI OK 2019-03-22 23:42:35 +01:00
Anthony Scemama b40a9b8db8 Working n F12 2019-03-22 22:42:20 +01:00
Anthony Scemama 29ddf41c0b F12 almost working 2019-03-22 19:15:59 +01:00
Anthony Scemama dc50c99b43 Introduced reference PT2 energy 2019-03-22 18:16:41 +01:00
Anthony Scemama e09a9011e4 F12-FCI maybe works 2019-03-22 00:34:00 +01:00
Anthony Scemama 0d935ea354 Not working yet 2019-03-21 21:48:21 +01:00
Anthony Scemama a181c0ff7b F12 amplitudes programmed 2019-03-21 16:44:24 +01:00
Anthony Scemama 7633f01746 Added conjugate-gradient 2019-03-21 16:32:41 +01:00
Anthony Scemama 8e7107cfba Working on F12 2019-03-21 11:02:58 +01:00
Anthony Scemama 3874dd1d95 Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
Anthony Scemama e226bd135e Removed MPI busy waiting 2019-03-20 23:19:52 +01:00
Anthony Scemama 0bae2bc9d1 Parallelized PT2 2019-03-20 23:10:53 +01:00
Anthony Scemama 4c5bade8fb CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
Anthony Scemama 08e8b494ea Accelerated Haa 2019-03-19 19:07:55 +01:00
Anthony Scemama 98d213a0ad CAS+EN2 works for multiple determinants 2019-03-19 15:05:58 +01:00
Anthony Scemama 963441b434 CAS+EN OK for 1 det 2019-03-19 00:10:34 +01:00
Anthony Scemama e7780804bf CAS+EN OK 2019-03-18 23:38:01 +01:00
Anthony Scemama f07dc33c73 PT2 is not working yet 2019-03-18 19:17:31 +01:00