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QCaml
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419 Commits 3 Branches 0 Tags 14 MiB
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419 Commits

Author SHA1 Message Date
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
Anthony Scemama bf3ffb652d PT2 is not working yet 2019-03-18 19:17:15 +01:00
Anthony Scemama 2c8a303e40 Added MP2 2019-03-18 12:41:32 +01:00
Anthony Scemama bb0b52f4ea F12 integrals 2019-03-13 22:02:08 +01:00
Anthony Scemama 56839c3332 Added Zero_m_parameters 2019-03-12 14:07:59 +01:00
Anthony Scemama 8bfee5f8cf Cleaned TwoElectronRRVectorized.ml 2019-03-12 13:48:55 +01:00
Anthony Scemama db00f8e27f Cleaning in TwoElectronRR.ml 2019-03-12 13:23:26 +01:00
Anthony Scemama 236655808f Merge branch 'master' of gitlab.com:scemama/QCaml 2019-03-08 17:48:13 +01:00
Anthony Scemama 6d78d155f4 Added functor for Two-electron integrals 2019-03-08 17:47:58 +01:00
Anthony Scemama aec8128889 Better guess 2019-03-05 01:12:13 +01:00
Anthony Scemama c9c039c2fe Improved Huckel guess 2019-03-05 00:55:08 +01:00
Anthony Scemama 0f2285b557 Improved arbitrary space 2019-03-04 23:27:08 +01:00
Anthony Scemama b72a1e251e Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
Anthony Scemama 53cdb6f528 Work in progress 2019-03-03 01:48:33 +01:00
Anthony Scemama ce49b45449 Reimplemented arbitrary space 2019-03-03 01:43:04 +01:00
Anthony Scemama cadfbb1eef Warn when nested parallel regions are found 2019-03-02 19:46:03 +01:00
Anthony Scemama 58e1be95e5 Parallelized FCI and 4idx 2019-03-02 18:50:12 +01:00
Anthony Scemama 59a51737e7 Reduced memory in fci 2019-03-02 17:05:15 +01:00