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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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9599c91959
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Working on SphericalToCartesian
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2018-05-09 20:02:49 +02:00 |
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17c9aef254
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Opam package
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2018-03-28 01:50:19 +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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ab7abda328
|
Cleaning in ERI
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2018-03-27 16:31:44 +02:00 |
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0face5817e
|
More functional
|
2018-03-22 00:29:14 +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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cc3ae9b8a3
|
Pretty printers
|
2018-03-15 15:25:49 +01:00 |
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99742b85ac
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AngularMomentum has + and -
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2018-03-14 21:58:55 +01:00 |
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e54a5e034a
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Hash table for zkey_array
|
2018-03-13 18:24:00 +01:00 |
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e3d8582caa
|
documentation
|
2018-03-09 00:12:00 +01:00 |
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7d0f8efffa
|
Checks on Zkey
|
2018-03-09 00:08:12 +01:00 |
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f139be5286
|
Documentation
|
2018-03-06 18:25:54 +01:00 |
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db9aff95d3
|
Documentation
|
2018-03-03 22:29:08 +01:00 |
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f95d9740b6
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Documentation
|
2018-03-03 22:13:14 +01:00 |
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ac3f079330
|
Working on Element.mli
|
2018-03-03 21:33:32 +01:00 |
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6f633fe37e
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Zkey.mli
|
2018-03-03 21:19:50 +01:00 |
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eb2d7998e2
|
Documentation
|
2018-02-26 10:43:21 +01:00 |
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|
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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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c23821e098
|
Added HartreeFock
|
2018-02-23 18:44:31 +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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23389acfc8
|
Hartree-Fock OK
|
2018-02-22 18:20:45 +01:00 |
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82561b2420
|
Introduced TRR for maxm>10
|
2018-02-22 01:48:30 +01:00 |
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90481d296b
|
TRR and Gc
|
2018-02-22 01:38:47 +01:00 |
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5fd94119f6
|
Working on HF
|
2018-02-21 17:06:24 +01:00 |
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0455da3b46
|
Nuclear repulsion
|
2018-02-20 23:54:48 +01:00 |
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34edda6317
|
Working {x;y;z;tot}
|
2018-02-19 17:32:44 +01:00 |
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27d775614f
|
Cleaning
|
2018-02-19 11:24:25 +01:00 |
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|
7b8be87bfc
|
1d arrays
|
2018-02-14 20:00:12 +01:00 |
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5161cd8226
|
Updated keys by removing zarith
|
2018-02-14 19:23:23 +01:00 |
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|
c430ad24c9
|
Clean
|
2018-02-14 18:08:43 +01:00 |
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|
|
ade45cd49d
|
A lot of cleaning
|
2018-02-13 17:36:25 +01:00 |
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|
|
a892f2f125
|
private type
|
2018-02-13 13:55:16 +01:00 |
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|
fe3fcd7a12
|
Schwartz in VectorRR
|
2018-02-12 00:56:32 +01:00 |
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|
7bcc910edf
|
Swapping of 2 electrons for HRR
|
2018-02-09 10:49:27 +01:00 |
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|
|
6e2c5130ca
|
Optimized Incomplete Gamma
|
2018-02-09 01:32:07 +01:00 |
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|
|
5e87c5edef
|
Indentation
|
2018-02-03 19:01:30 +01:00 |
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|
|
08df6eddec
|
Recursive Boys function + removed zerom cache
|
2018-02-02 21:55:41 +01:00 |
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|
|
49c503fa55
|
Optimization
|
2018-02-02 01:25:10 +01:00 |
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|
|
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 |
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|
|
d93729deff
|
gamma function from libm
|
2018-02-01 22:39:23 +01:00 |
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|
|
daf96d567b
|
Erf
|
2018-02-01 22:19:23 +01:00 |
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|
|
b5ee17ca3e
|
Boys
|
2018-02-01 19:10:20 +01:00 |
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|
|
c666878dcd
|
Fast 00
|
2018-02-01 19:06:29 +01:00 |
|
|
|
5cc48e59d7
|
Accelerated HRR and VRR
|
2018-01-24 16:29:48 +01:00 |
|
|
|
fdf6b02043
|
Accelerated Zkey
|
2018-01-23 23:52:57 +01:00 |
|
|
|
4a4809fc7e
|
Inserted overlap
|
2018-01-22 23:19:24 +01:00 |
|
|
|
e4786b7765
|
Optimized Zkey
|
2018-01-20 12:10:32 +01:00 |
|
|
|
1eadca79b3
|
Minimal screening
|
2018-01-20 01:49:50 +01:00 |
|
|
|
bba7b6e8e4
|
Optimizations
|
2018-01-19 20:20:19 +01:00 |
|
|
|
0e694adf84
|
Cleaning
|
2018-01-19 18:18:11 +01:00 |
|
|
|
fde8ef7d8c
|
Changed float array to tuple in Coordinate
|
2018-01-19 18:11:03 +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 |
|
|
|
e3e16bd5bd
|
Pretty printing
|
2018-01-18 17:39:10 +01:00 |
|
|
|
72eb1ce5c3
|
Added Angstrom
|
2018-01-18 14:56:08 +01:00 |
|
|
|
97e4a09664
|
Cleaning
|
2018-01-17 19:22:30 +01:00 |
|
|
|
6437c5503a
|
Working on AO shells
|
2018-01-17 18:19:38 +01:00 |
|
|
|
dad44067f7
|
Reading both XYZ and Zmatrix
|
2018-01-17 15:56:57 +01:00 |
|
|
|
e909bb9abb
|
Added many files for nuclei
|
2018-01-02 22:33:17 +01:00 |
|
|
|
9c51073bca
|
Introduced directory structure
|
2017-12-31 16:41:04 +01:00 |
|
