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61c380f31e
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Added Command_line module
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2019-02-25 14:36:59 +01:00 |
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ecf61058f9
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S2 is programmed in CI
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2019-02-22 19:19:11 +01:00 |
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f2794fa54e
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FCI OK
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2019-02-22 00:18:32 +01:00 |
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47691d0a0a
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Determinant space OK
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2019-02-20 19:43:16 +01:00 |
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e634e84e87
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Spindet_space ok with frozen core
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2019-02-20 18:28:03 +01:00 |
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ccb4967993
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Cleaned AO Basis
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2019-02-20 18:24:44 +01:00 |
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8454863e91
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Cleaned simulation
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2019-02-20 18:15:15 +01:00 |
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b858e8a4b8
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Added Anderson's algorithm
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2019-02-19 17:36:07 +01:00 |
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cc000f6bba
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Double excitations
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2019-02-18 19:45:41 +01:00 |
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f94f54e4d9
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Single excitations
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2019-02-18 15:39:26 +01:00 |
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13921fef0a
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Single/Double excitation operators
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2019-02-18 12:41:54 +01:00 |
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add68968b6
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Double excitation operators
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2019-02-16 11:05:38 +01:00 |
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1c5cca608f
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Single excitation operator
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2019-02-16 10:36:56 +01:00 |
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e34208f00f
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Documentation
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2019-02-16 10:21:54 +01:00 |
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6711bc6b99
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Fixed tests in determinants
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2019-02-16 10:09:42 +01:00 |
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796c696a8a
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Working on determinants
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2019-02-15 23:37:52 +01:00 |
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7dbbf1a352
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Improved Spindeterminant
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2019-02-15 23:11:37 +01:00 |
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13005634fb
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Creation/Annihilation operators
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2019-02-15 16:25:47 +01:00 |
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5b0f7b1ce5
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Working on determinants
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2019-02-15 13:48:48 +01:00 |
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c8c00e1cf9
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Fixed makefile for doc
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2019-02-15 11:08:10 +01:00 |
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de9ed73735
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Merge olympe.calmip.univ-toulouse.fr:/users/p18005/scemama/tmpdir/QCaml
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2019-01-15 15:18:22 +01:00 |
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e250864a19
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Minor changes
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2019-01-15 15:18:01 +01:00 |
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a194a1d61f
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Choosing MPI or not at configuration
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2019-01-15 15:17:34 +01:00 |
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881db3a586
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Better load balancing
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2018-10-23 16:11:15 +02:00 |
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56c8737019
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Optimized parallel ERI
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2018-10-23 14:37:02 +02:00 |
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1d4560418e
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Hartree-Fock is parallel
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2018-10-23 13:39:06 +02:00 |
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60b4bc6713
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Ordering is preserved
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2018-10-22 19:10:38 +02:00 |
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b95b80000c
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Farm works
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2018-10-22 17:53:13 +02:00 |
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4bcab0647a
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Changed input list in stream
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2018-10-22 13:39:02 +02:00 |
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758c65e31c
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Farm works
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2018-10-22 13:12:43 +02:00 |
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45882e28b1
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Forgot files
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2018-10-21 23:54:28 +02:00 |
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5195c28950
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Debugging Farm
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2018-10-21 23:52:41 +02:00 |
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937d75c752
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Broadcasts
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2018-10-17 18:48:39 +02:00 |
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ee52c024e4
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Working on broadcasts
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2018-10-17 11:58:13 +02:00 |
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0baf509285
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Dot product OK
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2018-10-17 11:44:28 +02:00 |
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224a87d422
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Distributed vector
|
2018-10-17 10:38:07 +02:00 |
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2ffd82436d
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Update configure
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2018-10-17 10:15:02 +02:00 |
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e6c597deeb
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Scatter OK
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2018-10-17 00:56:14 +02:00 |
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be47e1c9c3
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Working on parallel
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2018-10-16 19:09:00 +02:00 |
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408b7692a6
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Initiated parallel
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2018-10-16 00:27:58 +02:00 |
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883e369b4e
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Fixed 4-idx
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2018-08-05 00:31:48 +02:00 |
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34a18bc529
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Forgot file
|
2018-08-04 23:18:32 +02:00 |
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9ff27d2639
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Added sign in determinants
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2018-07-20 19:02:56 +02:00 |
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4f41af9e31
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Four-idx transformation
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2018-07-20 16:10:20 +02:00 |
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955f9d014b
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Added tests for AOBasis
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2018-07-05 00:39:44 +02:00 |
|
Anthony Scemama
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381a22d499
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Add LICENSE
|
2018-07-04 18:28:17 +00:00 |
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125e5dac4c
|
Introduced Alcotest
|
2018-07-04 20:24:57 +02:00 |
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4dec632e5a
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Introduced difference of Fock matrices for SCF convergence
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2018-07-04 19:23:19 +02:00 |
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871cb2b6d8
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Accelerated SCF
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2018-07-04 18:42:26 +02:00 |
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26bcd62db4
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Added small_core function
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2018-07-04 18:08:38 +02:00 |
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