|
|
955f9d014b
|
Added tests for AOBasis
|
2018-07-05 00:39:44 +02:00 |
|
Anthony Scemama
|
381a22d499
|
Add LICENSE
|
2018-07-04 18:28:17 +00:00 |
|
|
|
125e5dac4c
|
Introduced Alcotest
|
2018-07-04 20:24:57 +02:00 |
|
|
|
4dec632e5a
|
Introduced difference of Fock matrices for SCF convergence
|
2018-07-04 19:23:19 +02:00 |
|
|
|
871cb2b6d8
|
Accelerated SCF
|
2018-07-04 18:42:26 +02:00 |
|
|
|
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 |
|
|
|
8ded68a447
|
Added stream in Four_idx
|
2018-06-28 14:43:24 +02:00 |
|
|
|
e4a3e1da97
|
Fixed overflow in Boys function
|
2018-06-27 13:13:59 +02:00 |
|
|
|
8e4173bc6e
|
opam
|
2018-06-16 12:12:48 +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 |
|
|
|
63f0b379de
|
Accelerated FourIdxStorage
|
2018-06-01 10:26:22 +02:00 |
|
|
|
15390759f9
|
Accelerated RHF
|
2018-05-31 18:50:34 +02:00 |
|
|
|
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 |
|
