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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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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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4f41af9e31
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Four-idx transformation
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2018-07-20 16:10:20 +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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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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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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a50ffd83f8
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List of shell pairs
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2018-03-20 19:02:58 +01:00 |
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0da6453453
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Cleaning
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2018-03-20 15:16:24 +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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03c5d1d64a
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Introduced PrimitiveShellPair
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2018-03-15 18:31:58 +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
|
2018-02-25 00:53:09 +01:00 |
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8918f49302
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Documentation
|
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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5fd94119f6
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Working on HF
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2018-02-21 17:06:24 +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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ade45cd49d
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A lot of cleaning
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2018-02-13 17:36:25 +01:00 |
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365735d111
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Working on contraction
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2018-02-09 20:18:53 +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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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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5b4d49773d
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Documentation
|
2018-02-06 18:12:19 +01:00 |
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8b1b260c90
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All one- and two- electron integrals OK
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2018-02-06 17:39:14 +01:00 |
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cccf8d40b0
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Fixed Overlap
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2018-02-06 16:33:28 +01:00 |
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925cdf693f
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Working on Nuclear integrals
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2018-02-03 23:26:20 +01:00 |
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a20b22dab7
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Preparation of Schwartz screening
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2018-01-23 00:48:45 +01:00 |
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4a4809fc7e
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Inserted overlap
|
2018-01-22 23:19:24 +01:00 |
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