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37ccd24d3e
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Accelerated 4idx
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2019-04-05 16:54:38 +02:00 |
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11367c6ff7
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Handle at_exit with Ctrl-C
|
2019-04-05 15:53:15 +02:00 |
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7633f01746
|
Added conjugate-gradient
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2019-03-21 16:32:41 +01:00 |
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0bae2bc9d1
|
Parallelized PT2
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2019-03-20 23:10:53 +01:00 |
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ce49b45449
|
Reimplemented arbitrary space
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2019-03-03 01:43:04 +01:00 |
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bdb547c346
|
Cleaned RHF
|
2019-03-01 11:47:13 +01:00 |
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1bff2c9fcc
|
Davidson works
|
2019-02-27 14:56:59 +01:00 |
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b83b23913e
|
ROHF OK
|
2019-02-26 12:05:14 +01:00 |
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4452d445f5
|
Working on parallelism
|
2019-02-25 14:37:20 +01:00 |
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47691d0a0a
|
Determinant space OK
|
2019-02-20 19:43:16 +01:00 |
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|
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8454863e91
|
Cleaned simulation
|
2019-02-20 18:15:15 +01:00 |
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b858e8a4b8
|
Added Anderson's algorithm
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2019-02-19 17:36:07 +01:00 |
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cc000f6bba
|
Double excitations
|
2019-02-18 19:45:41 +01:00 |
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883e369b4e
|
Fixed 4-idx
|
2018-08-05 00:31:48 +02:00 |
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4f41af9e31
|
Four-idx transformation
|
2018-07-20 16:10:20 +02:00 |
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955f9d014b
|
Added tests for AOBasis
|
2018-07-05 00:39:44 +02:00 |
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|
8ded68a447
|
Added stream in Four_idx
|
2018-06-28 14:43:24 +02:00 |
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|
|
e4a3e1da97
|
Fixed overflow in Boys function
|
2018-06-27 13:13:59 +02:00 |
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|
|
3482e02695
|
Working on DIIS
|
2018-05-31 16:46:45 +02:00 |
|
|
|
25b3c41c50
|
Documentation
|
2018-05-30 09:46:57 +02:00 |
|
|
|
45d0c546ad
|
Spherical works
|
2018-05-30 01:15:45 +02:00 |
|
|
|
57f8c0710c
|
Canonical orthogonalization OK in cart. TODO: spherical.
|
2018-05-28 19:58:40 +02:00 |
|
|
|
0face5817e
|
More functional
|
2018-03-22 00:29:14 +01:00 |
|
|
|
5d73ec5144
|
ContractedAtomicShell
|
2018-03-20 14:11:31 +01:00 |
|
|
|
cc3ae9b8a3
|
Pretty printers
|
2018-03-15 15:25:49 +01:00 |
|
|
|
8918f49302
|
Documentation
|
2018-02-24 23:57:38 +01:00 |
|
|
|
d7d018b3ea
|
Cleaning
|
2018-02-23 16:40:35 +01:00 |
|
|
|
23389acfc8
|
Hartree-Fock OK
|
2018-02-22 18:20:45 +01:00 |
|
|
|
5fd94119f6
|
Working on HF
|
2018-02-21 17:06:24 +01:00 |
|
|
|
0455da3b46
|
Nuclear repulsion
|
2018-02-20 23:54:48 +01:00 |
|
|
|
6e2c5130ca
|
Optimized Incomplete Gamma
|
2018-02-09 01:32:07 +01:00 |
|
|
|
5e87c5edef
|
Indentation
|
2018-02-03 19:01:30 +01:00 |
|
|
|
08df6eddec
|
Recursive Boys function + removed zerom cache
|
2018-02-02 21:55:41 +01:00 |
|
|
|
49c503fa55
|
Optimization
|
2018-02-02 01:25:10 +01:00 |
|
|
|
fb8fff6ee1
|
Optimization
|
2018-02-02 00:04:35 +01:00 |
|
|
|
9365e69488
|
Optimized gamma_q
|
2018-02-01 23:00:22 +01:00 |
|
|
|
91f1dacaf4
|
removed GSL dependency
|
2018-02-01 22:53:00 +01:00 |
|
|
|
d93729deff
|
gamma function from libm
|
2018-02-01 22:39:23 +01:00 |
|
|
|
daf96d567b
|
Erf
|
2018-02-01 22:19:23 +01:00 |
|
|
|
b5ee17ca3e
|
Boys
|
2018-02-01 19:10:20 +01:00 |
|
|
|
c666878dcd
|
Fast 00
|
2018-02-01 19:06:29 +01:00 |
|
|
|
4a4809fc7e
|
Inserted overlap
|
2018-01-22 23:19:24 +01:00 |
|
|
|
60e374eb03
|
ERI tested with QP -> OK
|
2018-01-19 17:45:55 +01:00 |
|
|
|
73c8e48731
|
Optimized ERIs
|
2018-01-19 03:14:06 +01:00 |
|
|
|
932d5859fe
|
General RR module
|
2018-01-18 23:42:48 +01:00 |
|
|
|
dad44067f7
|
Reading both XYZ and Zmatrix
|
2018-01-17 15:56:57 +01:00 |
|
