|
|
26bcd62db4
|
Added small_core function
|
2018-07-04 18:08:38 +02:00 |
|
|
|
f94a5ac268
|
Nuclei for T2
|
2018-06-29 16:04:40 +02:00 |
|
|
|
e4a3e1da97
|
Fixed overflow in Boys function
|
2018-06-27 13:13:59 +02:00 |
|
|
|
c1a53f40e8
|
Added MatrixOnBasis
|
2018-06-13 19:03:42 +02:00 |
|
|
|
9e5933f0d0
|
Introduced AOBasis
|
2018-06-13 17:49:58 +02:00 |
|
|
|
d954d5ecdb
|
Parallel integrals with Parmap and Zmq
|
2018-06-01 14:42:47 +02:00 |
|
|
|
7c7e79285a
|
Parallel integrals with Parmap and Zmq
|
2018-06-01 14:34:28 +02:00 |
|
|
|
25b3c41c50
|
Documentation
|
2018-05-30 09:46:57 +02:00 |
|
|
|
45d0c546ad
|
Spherical works
|
2018-05-30 01:15:45 +02:00 |
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|
|
57f8c0710c
|
Canonical orthogonalization OK in cart. TODO: spherical.
|
2018-05-28 19:58:40 +02:00 |
|
|
|
17c9aef254
|
Opam package
|
2018-03-28 01:50:19 +02:00 |
|
|
|
f4f31db614
|
Changed integral storage to Float32
|
2018-03-27 19:32:37 +02:00 |
|
|
|
b5b6010bbf
|
Introduced ShellPairCouples in ERI
|
2018-03-27 19:26:32 +02:00 |
|
|
|
f186b6ef1b
|
Cleaning in ERI
|
2018-03-27 16:42:01 +02:00 |
|
|
|
ab7abda328
|
Cleaning in ERI
|
2018-03-27 16:31:44 +02:00 |
|
|
|
b5b3e1fc98
|
Added ERI type
|
2018-03-26 19:15:09 +02:00 |
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|
|
031408f5ab
|
Added ERI.mli
|
2018-03-26 16:47:08 +02:00 |
|
|
|
0715f56eaf
|
Corrected ordering
|
2018-03-22 00:51:34 +01:00 |
|
|
|
0face5817e
|
More functional
|
2018-03-22 00:29:14 +01:00 |
|
|
|
69b1e10f00
|
Merge lpqlx139:/home/scemama/QCaml
|
2018-03-21 22:57:14 +01:00 |
|
|
|
1ca670e4b7
|
Cleaning
|
2018-03-21 22:48:02 +01:00 |
|
|
|
c5a00059f3
|
fixed
|
2018-03-21 19:43:49 +01:00 |
|
|
|
f10cec8191
|
Preparing
|
2018-03-21 18:59:00 +01:00 |
|
|
|
3d7ce23182
|
Introduced atomic_shell_pair_couples
|
2018-03-21 18:54:56 +01:00 |
|
|
|
5ed5d91a9d
|
Introduced shell pair couples
|
2018-03-21 17:28:13 +01:00 |
|
|
|
29d568a47b
|
Optimization
|
2018-03-21 10:59:22 +01:00 |
|
|
|
a50ffd83f8
|
List of shell pairs
|
2018-03-20 19:02:58 +01:00 |
|
|
|
d4e56ef443
|
Introducing AtomicShellPair.ml
|
2018-03-20 18:20:40 +01:00 |
|
|
|
0da6453453
|
Cleaning
|
2018-03-20 15:16:24 +01:00 |
|
|
|
5d73ec5144
|
ContractedAtomicShell
|
2018-03-20 14:11:31 +01:00 |
|
|
|
8aaf6da208
|
Documentation and printing
|
2018-03-16 00:23:47 +01:00 |
|
|
|
7cccb60549
|
ShellPair option
|
2018-03-15 19:35:10 +01:00 |
|
|
|
80f00debe8
|
Documentation
|
2018-03-15 19:11:59 +01:00 |
|
|
|
03c5d1d64a
|
Introduced PrimitiveShellPair
|
2018-03-15 18:31:58 +01:00 |
|
|
|
cc3ae9b8a3
|
Pretty printers
|
2018-03-15 15:25:49 +01:00 |
|
|
|
79f45c4aa2
|
expo
|
2018-03-15 10:35:31 +01:00 |
|
|
|
99742b85ac
|
AngularMomentum has + and -
|
2018-03-14 21:58:55 +01:00 |
|
|
|
e5da95100a
|
Documentation in Basis/PrimitiveShell.mli
|
2018-03-14 21:55:38 +01:00 |
|
|
|
869e10fe6f
|
Added prim in ContractedShell
|
2018-03-14 21:52:34 +01:00 |
|
|
|
6a62b28145
|
Primitive Shell
|
2018-03-14 16:22:08 +01:00 |
|
|
|
da68c4f187
|
--amend
|
2018-03-14 14:51:50 +01:00 |
|
|
|
c3287c6368
|
Cleaning ContractedShellPair
|
2018-03-14 14:39:22 +01:00 |
|
|
|
786b680f40
|
ContractedShell has now a hidden type
|
2018-03-13 18:56:28 +01:00 |
|
|
|
e54a5e034a
|
Hash table for zkey_array
|
2018-03-13 18:24:00 +01:00 |
|
|
|
7d0f8efffa
|
Checks on Zkey
|
2018-03-09 00:08:12 +01:00 |
|
|
|
7dba59e4cd
|
Removed gamess parser
|
2018-03-08 23:29:08 +01:00 |
|
|
|
f139be5286
|
Documentation
|
2018-03-06 18:25:54 +01:00 |
|
|
|
209dadb633
|
Documentation
|
2018-03-06 00:47:33 +01:00 |
|
|
|
47a85dec71
|
CLeaning Zkey
|
2018-02-25 01:40:12 +01:00 |
|
|
|
24d2eb7e47
|
Documentation
|
2018-02-25 00:53:09 +01:00 |
|
|
|
8918f49302
|
Documentation
|
2018-02-24 23:57:38 +01:00 |
|
|
|
c23821e098
|
Added HartreeFock
|
2018-02-23 18:44:31 +01:00 |
|
|
|
e1da54cd67
|
Working on documenation
|
2018-02-23 18:41:30 +01:00 |
|
|
|
d7d018b3ea
|
Cleaning
|
2018-02-23 16:40:35 +01:00 |
|
|
|
738da438ea
|
Tuning
|
2018-02-23 15:02:23 +01:00 |
|
|
|
d56f1c0ff2
|
Minor changes
|
2018-02-23 03:25:25 +01:00 |
|
|
|
32c7c4e6c4
|
Loop over m
|
2018-02-23 02:02:53 +01:00 |
|
|
|
fd1b05c4ec
|
Removed TRR
|
2018-02-23 00:58:54 +01:00 |
|
|
|
23389acfc8
|
Hartree-Fock OK
|
2018-02-22 18:20:45 +01:00 |
|
|
|
2ae07e13df
|
Removed TRR
|
2018-02-22 09:57:43 +01:00 |
|
|
|
82561b2420
|
Introduced TRR for maxm>10
|
2018-02-22 01:48:30 +01:00 |
|
|
|
90481d296b
|
TRR and Gc
|
2018-02-22 01:38:47 +01:00 |
|
|
|
4b527c6356
|
Introduced TRR
|
2018-02-21 20:21:45 +01:00 |
|
|
|
0207cc7497
|
Cleaning in ERI
|
2018-02-21 17:27:31 +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 |
|
|
|
34edda6317
|
Working {x;y;z;tot}
|
2018-02-19 17:32:44 +01:00 |
|
|
|
27d775614f
|
Cleaning
|
2018-02-19 11:24:25 +01:00 |
|
|
|
7b8be87bfc
|
1d arrays
|
2018-02-14 20:00:12 +01:00 |
|
|
|
5161cd8226
|
Updated keys by removing zarith
|
2018-02-14 19:23:23 +01:00 |
|
|
|
c430ad24c9
|
Clean
|
2018-02-14 18:08:43 +01:00 |
|
|
|
ade45cd49d
|
A lot of cleaning
|
2018-02-13 17:36:25 +01:00 |
|
|
|
a892f2f125
|
private type
|
2018-02-13 13:55:16 +01:00 |
|
|
|
fe3fcd7a12
|
Schwartz in VectorRR
|
2018-02-12 00:56:32 +01:00 |
|
|
|
cf075946e8
|
Accelerated vectorized RR
|
2018-02-12 00:05:33 +01:00 |
|
|
|
264181ebd1
|
Accelerated scalar RR
|
2018-02-12 00:02:12 +01:00 |
|
|
|
8c35202b29
|
Accelerated scalar RR
|
2018-02-11 18:51:35 +01:00 |
|
|
|
f17a72428b
|
Indent
|
2018-02-11 02:41:55 +01:00 |
|
|
|
e72a88b106
|
Filtered shell quartets
|
2018-02-11 02:40:47 +01:00 |
|
|
|
e79674ae1e
|
Filtered shell quartets
|
2018-02-11 02:30:19 +01:00 |
|
|
|
92596d872b
|
Optimized
|
2018-02-11 01:25:56 +01:00 |
|
|
|
1677007e48
|
Better vectorization
|
2018-02-11 01:06:42 +01:00 |
|
|
|
03380374a1
|
Better vectorization
|
2018-02-11 01:05:30 +01:00 |
|
|
|
58d0e65b4e
|
Better vectorization
|
2018-02-11 00:05:56 +01:00 |
|
|
|
7415033b64
|
Less allocations
|
2018-02-10 23:31:37 +01:00 |
|
|
|
346db83439
|
Less allocations
|
2018-02-10 22:19:13 +01:00 |
|
|
|
943dfa9935
|
Optimizations
|
2018-02-10 03:37:00 +01:00 |
|
|
|
9e9fe01f8d
|
Removed Mat and Vec
|
2018-02-10 01:53:41 +01:00 |
|
|
|
032f1a0913
|
Working on contraction
|
2018-02-10 00:43:29 +01:00 |
|
|
|
365735d111
|
Working on contraction
|
2018-02-09 20:18:53 +01:00 |
|
|
|
5420d41503
|
Removed CD.(k)
|
2018-02-09 12:57:42 +01:00 |
|
|
|
7bcc910edf
|
Swapping of 2 electrons for HRR
|
2018-02-09 10:49:27 +01:00 |
|
|
|
e148515f91
|
Optimized 0m
|
2018-02-09 02:01:26 +01:00 |
|
|
|
730f6a9e3f
|
Introduces Simulation
|
2018-02-09 00:37:25 +01:00 |
|
|
|
659a9a3fcf
|
Working on contracted shell pairs
|
2018-02-08 01:00:54 +01:00 |
|
|
|
eeb4f9f52c
|
Introducing contracted shell pairs
|
2018-02-07 17:07:05 +01:00 |
|
|
|
d7c3c9f6b7
|
Introducing unique shell pairs
|
2018-02-07 13:33:25 +01:00 |
|
|
|
5b4d49773d
|
Documentation
|
2018-02-06 18:12:19 +01:00 |
|
|
|
8b1b260c90
|
All one- and two- electron integrals OK
|
2018-02-06 17:39:14 +01:00 |
|
|
|
f964e30098
|
Removed arrays
|
2018-02-06 17:13:25 +01:00 |
|
