|
|
e81a48dc73
|
Huckel guess and DIIS OK
|
2018-05-31 17:48:54 +02:00 |
|
|
|
3482e02695
|
Working on DIIS
|
2018-05-31 16:46:45 +02:00 |
|
|
|
47864a9fb7
|
Update DIIS.mli
|
2018-05-31 10:56:01 +02:00 |
|
|
|
6d783999af
|
Add DIIS.mli
|
2018-05-31 10:47:31 +02:00 |
|
|
|
07ee916a28
|
Printing of HF MOs
|
2018-05-30 20:16:18 +02:00 |
|
|
|
eb54ee8ab5
|
Pretty print RHF
|
2018-05-30 18:07:05 +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 |
|
|
|
9599c91959
|
Working on SphericalToCartesian
|
2018-05-09 20:02:49 +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 |
|
|
|
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 |
|
|
|
e3d8582caa
|
documentation
|
2018-03-09 00:12:00 +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 |
|
|
|
db9aff95d3
|
Documentation
|
2018-03-03 22:29:08 +01:00 |
|
