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57f8c0710c
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Canonical orthogonalization OK in cart. TODO: spherical.
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2018-05-28 19:58:40 +02:00 |
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f4f31db614
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Changed integral storage to Float32
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2018-03-27 19:32:37 +02:00 |
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b5b6010bbf
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Introduced ShellPairCouples in ERI
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2018-03-27 19:26:32 +02:00 |
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f186b6ef1b
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Cleaning in ERI
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2018-03-27 16:42:01 +02:00 |
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ab7abda328
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Cleaning in ERI
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2018-03-27 16:31:44 +02:00 |
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b5b3e1fc98
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Added ERI type
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2018-03-26 19:15:09 +02:00 |
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031408f5ab
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Added ERI.mli
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2018-03-26 16:47:08 +02:00 |
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0face5817e
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More functional
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2018-03-22 00:29:14 +01:00 |
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69b1e10f00
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Merge lpqlx139:/home/scemama/QCaml
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2018-03-21 22:57:14 +01:00 |
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1ca670e4b7
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Cleaning
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2018-03-21 22:48:02 +01:00 |
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3d7ce23182
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Introduced atomic_shell_pair_couples
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2018-03-21 18:54:56 +01:00 |
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5ed5d91a9d
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Introduced shell pair couples
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2018-03-21 17:28:13 +01:00 |
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5d73ec5144
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ContractedAtomicShell
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2018-03-20 14:11:31 +01:00 |
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7cccb60549
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ShellPair option
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2018-03-15 19:35:10 +01:00 |
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c3287c6368
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Cleaning ContractedShellPair
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2018-03-14 14:39:22 +01:00 |
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786b680f40
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ContractedShell has now a hidden type
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2018-03-13 18:56:28 +01:00 |
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e54a5e034a
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Hash table for zkey_array
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2018-03-13 18:24:00 +01:00 |
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47a85dec71
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CLeaning Zkey
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2018-02-25 01:40:12 +01:00 |
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24d2eb7e47
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Documentation
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2018-02-25 00:53:09 +01:00 |
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8918f49302
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Documentation
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2018-02-24 23:57:38 +01:00 |
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e1da54cd67
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Working on documenation
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2018-02-23 18:41:30 +01:00 |
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d7d018b3ea
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Cleaning
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2018-02-23 16:40:35 +01:00 |
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738da438ea
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Tuning
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2018-02-23 15:02:23 +01:00 |
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34edda6317
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Working {x;y;z;tot}
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2018-02-19 17:32:44 +01:00 |
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5161cd8226
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Updated keys by removing zarith
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2018-02-14 19:23:23 +01:00 |
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c430ad24c9
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Clean
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2018-02-14 18:08:43 +01:00 |
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58d0e65b4e
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Better vectorization
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2018-02-11 00:05:56 +01:00 |
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943dfa9935
|
Optimizations
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2018-02-10 03:37:00 +01:00 |
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9e9fe01f8d
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Removed Mat and Vec
|
2018-02-10 01:53:41 +01:00 |
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365735d111
|
Working on contraction
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2018-02-09 20:18:53 +01:00 |
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e148515f91
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Optimized 0m
|
2018-02-09 02:01:26 +01:00 |
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730f6a9e3f
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Introduces Simulation
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2018-02-09 00:37:25 +01:00 |
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659a9a3fcf
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Working on contracted shell pairs
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2018-02-08 01:00:54 +01:00 |
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eeb4f9f52c
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Introducing contracted shell pairs
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2018-02-07 17:07:05 +01:00 |
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d7c3c9f6b7
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Introducing unique shell pairs
|
2018-02-07 13:33:25 +01:00 |
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5b4d49773d
|
Documentation
|
2018-02-06 18:12:19 +01:00 |
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666a4f4f69
|
Fixed ERI
|
2018-02-06 15:49:17 +01:00 |
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925cdf693f
|
Working on Nuclear integrals
|
2018-02-03 23:26:20 +01:00 |
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5e87c5edef
|
Indentation
|
2018-02-03 19:01:30 +01:00 |
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e3aecbff7d
|
Merge branch 'tuples'
|
2018-02-03 18:39:14 +01:00 |
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6c6bcb462f
|
vrr0 OK
|
2018-02-03 17:11:26 +01:00 |
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45361068a2
|
Introducing monocentric
|
2018-02-03 16:41:29 +01:00 |
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94ab6f0174
|
zerom_cache
|
2018-02-02 21:14:13 +01:00 |
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b4ab7c39bd
|
Store ERI in a genarray
|
2018-02-02 10:10:05 +01:00 |
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49c503fa55
|
Optimization
|
2018-02-02 01:25:10 +01:00 |
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a586ccc434
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Fixed norm inefficiency
|
2018-02-01 17:14:34 +01:00 |
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148052025c
|
Array of m
|
2018-01-31 14:37:51 +01:00 |
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803fa3a0d9
|
Added print:
|
2018-01-30 22:36:17 +01:00 |
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b0a6353ade
|
Optimizations swap
|
2018-01-29 23:51:58 +01:00 |
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9262688642
|
Optimizations
|
2018-01-29 23:44:48 +01:00 |
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