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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
|
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
|
Canonical orthogonalization OK in cart. TODO: spherical.
|
2018-05-28 19:58:40 +02:00 |
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5ed5d91a9d
|
Introduced shell pair couples
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2018-03-21 17:28:13 +01:00 |
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a50ffd83f8
|
List of shell pairs
|
2018-03-20 19:02:58 +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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7cccb60549
|
ShellPair option
|
2018-03-15 19:35:10 +01:00 |
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03c5d1d64a
|
Introduced PrimitiveShellPair
|
2018-03-15 18:31:58 +01:00 |
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c3287c6368
|
Cleaning ContractedShellPair
|
2018-03-14 14:39:22 +01:00 |
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786b680f40
|
ContractedShell has now a hidden type
|
2018-03-13 18:56:28 +01:00 |
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|
e54a5e034a
|
Hash table for zkey_array
|
2018-03-13 18:24:00 +01:00 |
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47a85dec71
|
CLeaning Zkey
|
2018-02-25 01:40:12 +01:00 |
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24d2eb7e47
|
Documentation
|
2018-02-25 00:53:09 +01:00 |
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8918f49302
|
Documentation
|
2018-02-24 23:57:38 +01:00 |
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e1da54cd67
|
Working on documenation
|
2018-02-23 18:41:30 +01:00 |
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|
d7d018b3ea
|
Cleaning
|
2018-02-23 16:40:35 +01:00 |
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|
5fd94119f6
|
Working on HF
|
2018-02-21 17:06:24 +01:00 |
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|
34edda6317
|
Working {x;y;z;tot}
|
2018-02-19 17:32:44 +01:00 |
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|
ade45cd49d
|
A lot of cleaning
|
2018-02-13 17:36:25 +01:00 |
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365735d111
|
Working on contraction
|
2018-02-09 20:18:53 +01:00 |
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|
730f6a9e3f
|
Introduces Simulation
|
2018-02-09 00:37:25 +01:00 |
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|
eeb4f9f52c
|
Introducing contracted shell pairs
|
2018-02-07 17:07:05 +01:00 |
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|
5b4d49773d
|
Documentation
|
2018-02-06 18:12:19 +01:00 |
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|
|
8b1b260c90
|
All one- and two- electron integrals OK
|
2018-02-06 17:39:14 +01:00 |
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|
cccf8d40b0
|
Fixed Overlap
|
2018-02-06 16:33:28 +01:00 |
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|
925cdf693f
|
Working on Nuclear integrals
|
2018-02-03 23:26:20 +01:00 |
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a20b22dab7
|
Preparation of Schwartz screening
|
2018-01-23 00:48:45 +01:00 |
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4a4809fc7e
|
Inserted overlap
|
2018-01-22 23:19:24 +01:00 |
|
