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7b9bb6aca6
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F12 with modifiable parameters
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2020-05-08 01:16:55 +02:00 |
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6b6dc3af24
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mu_erf propagated from input
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2020-05-08 01:12:31 +02:00 |
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7fe02354f2
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Added range_separation and f12 to Basis
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2020-05-08 00:40:13 +02:00 |
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29eb18bc19
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Renamed mu_erf into range_separation
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2020-05-08 00:33:43 +02:00 |
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520e4fc1c4
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Merlin
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2020-05-05 00:29:00 +02:00 |
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d7be3ac86e
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Fixed multipoles
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2020-04-19 23:24:52 +02:00 |
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28e6241346
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Working n multipole integrals
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2020-04-19 18:38:14 +02:00 |
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eb2cd547fa
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Added AOBasis.values
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2020-04-19 16:54:26 +02:00 |
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0b1c375fe0
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Added values of ContractedShell
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2020-04-17 00:36:50 +02:00 |
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11151c997e
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Introduced multipole integrals
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2020-04-16 19:49:23 +02:00 |
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c01b984277
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Added missing ERI_lr.ml file
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2020-03-27 18:23:56 +01:00 |
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4269327046
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Fixed tests
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2020-03-27 15:54:03 +01:00 |
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938935425f
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Erf integrals correct, but mu needs to be checked
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2020-03-26 19:49:29 +01:00 |
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ffcccba188
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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9660eed87f
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Preparing tests for Erf integrals
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2020-03-26 16:24:41 +01:00 |
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4e8efef264
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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cd3304aef8
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Fixed parser
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2020-02-06 11:10:18 +01:00 |
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13fcc8e6fa
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Improved GAMESS/US parser
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2020-02-05 12:15:47 +01:00 |
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3991f7e212
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Revert changes + make clean
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2020-01-20 09:42:16 +01:00 |
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a5bde36dcc
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Fixing bug on mac
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2020-01-17 11:26:03 +01:00 |
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acb2314be4
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Adapt for Notebooks
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2019-12-02 14:58:48 +01:00 |
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bb8654b17c
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Debugging
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2019-11-20 16:42:28 +01:00 |
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0462e19117
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Removed duplicated code
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2019-10-24 11:25:49 +02:00 |
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72307bcec8
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[@tailcall] statements
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2019-09-10 18:39:14 +02:00 |
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16a0fbacaa
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-08-21 23:16:45 +02:00 |
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91a2ec1288
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Introduced phantom types for Bohr/Angstrom
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2019-06-18 14:29:57 +02:00 |
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d1efe67e5a
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Working on f12.
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2019-05-07 17:00:44 +02:00 |
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a0b84249ec
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Accelerated direct FCI
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2019-04-05 10:34:47 +02:00 |
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e64e6c73dc
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Parallel and single-core give exact same result
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2019-04-04 14:35:13 +02:00 |
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33387b6c24
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Memory mapped 4idx
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2019-03-29 17:38:19 +01:00 |
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69faafb6f7
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FCIF12 OK for 2 electrons
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2019-03-26 18:02:22 +01:00 |
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0e34cde735
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Generalized F12
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2019-03-26 10:38:50 +01:00 |
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99f5fe0aef
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F12 matrix built as a stream
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2019-03-25 16:50:36 +01:00 |
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e63bec19d1
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Fixed expo_s and gamma
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2019-03-25 15:47:44 +01:00 |
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7fbab4236f
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F12 seems ok
|
2019-03-25 15:20:01 +01:00 |
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075455fc9c
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Fixed bug in F12 integrals
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2019-03-25 10:54:23 +01:00 |
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e21aea2b16
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Merged
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2019-03-25 09:17:13 +01:00 |
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0a6b8e30a4
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Fixed f12 integrals
|
2019-03-23 14:54:59 +01:00 |
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3874dd1d95
|
Moved 4-idx into FourIndex.mli
|
2019-03-21 00:44:10 +01:00 |
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4c5bade8fb
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CAS+EN2 in the presence of auxiliary basis OK
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2019-03-20 19:18:36 +01:00 |
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98d213a0ad
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CAS+EN2 works for multiple determinants
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2019-03-19 15:05:58 +01:00 |
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bb0b52f4ea
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F12 integrals
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2019-03-13 22:02:08 +01:00 |
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56839c3332
|
Added Zero_m_parameters
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2019-03-12 14:07:59 +01:00 |
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8bfee5f8cf
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Cleaned TwoElectronRRVectorized.ml
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2019-03-12 13:48:55 +01:00 |
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db00f8e27f
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Cleaning in TwoElectronRR.ml
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2019-03-12 13:23:26 +01:00 |
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6d78d155f4
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Added functor for Two-electron integrals
|
2019-03-08 17:47:58 +01:00 |
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b72a1e251e
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Added Hartree-Fock guess with projection
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2019-03-04 19:01:54 +01:00 |
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58e1be95e5
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Parallelized FCI and 4idx
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2019-03-02 18:50:12 +01:00 |
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56e146f790
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Open-shell FCI OK
|
2019-02-26 12:47:23 +01:00 |
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4452d445f5
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Working on parallelism
|
2019-02-25 14:37:20 +01:00 |
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