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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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f94a5ac268
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Nuclei for T2
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2018-06-29 16:04:40 +02:00 |
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8ded68a447
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Added stream in Four_idx
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2018-06-28 14:43:24 +02:00 |
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e4a3e1da97
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Fixed overflow in Boys function
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2018-06-27 13:13:59 +02:00 |
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8e4173bc6e
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opam
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2018-06-16 12:12:48 +02:00 |
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c1a53f40e8
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Added MatrixOnBasis
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2018-06-13 19:03:42 +02:00 |
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9e5933f0d0
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Introduced AOBasis
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2018-06-13 17:49:58 +02:00 |
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d954d5ecdb
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Parallel integrals with Parmap and Zmq
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2018-06-01 14:42:47 +02:00 |
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7c7e79285a
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Parallel integrals with Parmap and Zmq
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2018-06-01 14:34:28 +02:00 |
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63f0b379de
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Accelerated FourIdxStorage
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2018-06-01 10:26:22 +02:00 |
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15390759f9
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Accelerated RHF
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2018-05-31 18:50:34 +02:00 |
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e81a48dc73
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Huckel guess and DIIS OK
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2018-05-31 17:48:54 +02:00 |
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3482e02695
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Working on DIIS
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2018-05-31 16:46:45 +02:00 |
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47864a9fb7
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Update DIIS.mli
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2018-05-31 10:56:01 +02:00 |
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6d783999af
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Add DIIS.mli
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2018-05-31 10:47:31 +02:00 |
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07ee916a28
|
Printing of HF MOs
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2018-05-30 20:16:18 +02:00 |
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eb54ee8ab5
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Pretty print RHF
|
2018-05-30 18:07:05 +02:00 |
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25b3c41c50
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Documentation
|
2018-05-30 09:46:57 +02:00 |
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45d0c546ad
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Spherical works
|
2018-05-30 01:15:45 +02:00 |
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57f8c0710c
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Canonical orthogonalization OK in cart. TODO: spherical.
|
2018-05-28 19:58:40 +02:00 |
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9599c91959
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Working on SphericalToCartesian
|
2018-05-09 20:02:49 +02:00 |
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17c9aef254
|
Opam package
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2018-03-28 01:50:19 +02:00 |
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f4f31db614
|
Changed integral storage to Float32
|
2018-03-27 19:32:37 +02:00 |
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b5b6010bbf
|
Introduced ShellPairCouples in ERI
|
2018-03-27 19:26:32 +02:00 |
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|
f186b6ef1b
|
Cleaning in ERI
|
2018-03-27 16:42:01 +02:00 |
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ab7abda328
|
Cleaning in ERI
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2018-03-27 16:31:44 +02:00 |
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|
b5b3e1fc98
|
Added ERI type
|
2018-03-26 19:15:09 +02:00 |
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031408f5ab
|
Added ERI.mli
|
2018-03-26 16:47:08 +02:00 |
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0715f56eaf
|
Corrected ordering
|
2018-03-22 00:51:34 +01:00 |
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0face5817e
|
More functional
|
2018-03-22 00:29:14 +01:00 |
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69b1e10f00
|
Merge lpqlx139:/home/scemama/QCaml
|
2018-03-21 22:57:14 +01:00 |
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1ca670e4b7
|
Cleaning
|
2018-03-21 22:48:02 +01:00 |
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c5a00059f3
|
fixed
|
2018-03-21 19:43:49 +01:00 |
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|
f10cec8191
|
Preparing
|
2018-03-21 18:59:00 +01:00 |
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|
3d7ce23182
|
Introduced atomic_shell_pair_couples
|
2018-03-21 18:54:56 +01:00 |
|
|
|
5ed5d91a9d
|
Introduced shell pair couples
|
2018-03-21 17:28:13 +01:00 |
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|
29d568a47b
|
Optimization
|
2018-03-21 10:59:22 +01:00 |
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|
a50ffd83f8
|
List of shell pairs
|
2018-03-20 19:02:58 +01:00 |
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|
d4e56ef443
|
Introducing AtomicShellPair.ml
|
2018-03-20 18:20:40 +01:00 |
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|
0da6453453
|
Cleaning
|
2018-03-20 15:16:24 +01:00 |
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|
5d73ec5144
|
ContractedAtomicShell
|
2018-03-20 14:11:31 +01:00 |
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|
8aaf6da208
|
Documentation and printing
|
2018-03-16 00:23:47 +01:00 |
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|
7cccb60549
|
ShellPair option
|
2018-03-15 19:35:10 +01:00 |
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|
|
80f00debe8
|
Documentation
|
2018-03-15 19:11:59 +01:00 |
|
|
|
03c5d1d64a
|
Introduced PrimitiveShellPair
|
2018-03-15 18:31:58 +01:00 |
|
|
|
cc3ae9b8a3
|
Pretty printers
|
2018-03-15 15:25:49 +01:00 |
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|
79f45c4aa2
|
expo
|
2018-03-15 10:35:31 +01:00 |
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99742b85ac
|
AngularMomentum has + and -
|
2018-03-14 21:58:55 +01:00 |
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