|
|
4dccd121e0
|
Envoi Nico
|
2020-03-30 18:06:21 +02:00 |
|
|
|
d92981541e
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-03-27 18:24:18 +01:00 |
|
|
|
2d1e6672d5
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-03-27 18:24:08 +01:00 |
|
|
|
c01b984277
|
Added missing ERI_lr.ml file
|
2020-03-27 18:23:56 +01:00 |
|
|
|
0e2325bdf4
|
Improved EN
|
2020-03-27 18:20:56 +01:00 |
|
|
|
5f0f226e23
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-03-27 18:02:33 +01:00 |
|
|
|
b3383ac523
|
Fixed overflow in Boys
|
2020-03-27 18:01:44 +01:00 |
|
|
|
e7aa4c6ac7
|
Fixed overflow in Boys
|
2020-03-27 17:58:50 +01:00 |
|
|
|
4269327046
|
Fixed tests
|
2020-03-27 15:54:03 +01:00 |
|
|
|
938935425f
|
Erf integrals correct, but mu needs to be checked
|
2020-03-26 19:49:29 +01:00 |
|
|
|
ffcccba188
|
map optimizations
|
2020-03-26 17:43:11 +01:00 |
|
|
|
9660eed87f
|
Preparing tests for Erf integrals
|
2020-03-26 16:24:41 +01:00 |
|
|
|
3901749698
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2020-03-10 11:03:53 +01:00 |
|
|
|
f2b71bff7b
|
Improved FCI and CAS
|
2020-02-27 01:02:00 +01:00 |
|
|
|
873342f8ed
|
Improved FCI program
|
2020-02-20 23:27:45 +01:00 |
|
|
|
4e8efef264
|
Added ScreenedERI
|
2020-02-17 19:45:53 +01:00 |
|
|
|
01b56ea5f8
|
Removed Schwarz screening in f12
|
2020-02-06 19:36:57 +01:00 |
|
|
|
2408ef9268
|
Introduce Schwarz in F12
|
2020-02-06 18:56:34 +01:00 |
|
|
|
cd3304aef8
|
Fixed parser
|
2020-02-06 11:10:18 +01:00 |
|
|
|
daa408fc9c
|
Improved parallelism in F12
|
2020-02-05 23:32:55 +01:00 |
|
|
|
6e6ef8df2d
|
MPI improved and 3-electron F12 optimized
|
2020-02-05 17:41:57 +01:00 |
|
|
|
13fcc8e6fa
|
Improved GAMESS/US parser
|
2020-02-05 12:15:47 +01:00 |
|
|
|
a2859ad69c
|
Use Patched version of ocamlmpi
|
2020-02-04 11:46:24 +01:00 |
|
|
|
774d977d99
|
Parallel debugging
|
2020-02-03 17:35:59 +01:00 |
|
|
|
8f496ddb44
|
Merge branch 'master' of lpqlx139:~/QCaml
|
2020-02-03 13:14:54 +01:00 |
|
|
|
7c52629c6b
|
Fixed serial code
|
2020-01-28 17:57:29 +01:00 |
|
|
|
7808e28ae7
|
Working on MPI
|
2020-01-23 21:24:05 +01:00 |
|
|
|
b0135a48f4
|
Merge branch 'master' of lpqlx139:~/QCaml
Conflicts:
MOBasis/HF12.ml
|
2020-01-23 17:31:18 +01:00 |
|
|
|
eabc940ab2
|
Debugging
|
2020-01-23 17:30:23 +01:00 |
|
|
|
e9d3d9a1f4
|
Added Parallel.InterNode
|
2020-01-23 17:30:01 +01:00 |
|
|
|
3dcaa33db6
|
Fixed MPI Broadcast in FCI-f12
|
2020-01-21 22:31:30 +01:00 |
|
|
|
b8b1d3e1e0
|
Array access optimization (4idx)
|
2020-01-21 21:27:40 +01:00 |
|
|
|
41cfd3e6d4
|
Debug
|
2020-01-21 17:43:59 +01:00 |
|
|
|
a72fb7e29e
|
Forgot file
|
2020-01-21 17:14:13 +01:00 |
|
|
|
feb0c106e3
|
Image
|
2020-01-21 17:13:44 +01:00 |
|
Anthony Scemama
|
2e8a7b9945
|
Update README.md
|
2020-01-21 10:27:40 +00:00 |
|
Anthony Scemama
|
b4f8aeff86
|
Update README.rst
|
2020-01-21 10:25:36 +00:00 |
|
Anthony Scemama
|
bf4ba16bd2
|
Update README.rst
|
2020-01-21 10:21:49 +00:00 |
|
|
|
7e00ae0c12
|
Added logos
|
2020-01-21 11:17:51 +01:00 |
|
|
|
3991f7e212
|
Revert changes + make clean
|
2020-01-20 09:42:16 +01:00 |
|
|
|
a5bde36dcc
|
Fixing bug on mac
|
2020-01-17 11:26:03 +01:00 |
|
|
|
f865181e9e
|
Updated run_integrals
|
2020-01-17 10:51:11 +01:00 |
|
|
|
581897a08e
|
Parallelization in f12
|
2020-01-13 18:01:47 +01:00 |
|
|
|
61ac91e572
|
Added frozen-core option to run
|
2020-01-13 11:39:40 +01:00 |
|
|
|
e493eb28cd
|
Share memory for f12 arrays
|
2020-01-13 10:54:08 +01:00 |
|
|
|
a20ec08125
|
Implemented fast f12 in native code
|
2020-01-12 00:00:01 +01:00 |
|
|
|
85a4425a6e
|
Finished F12Fast notebook
|
2020-01-07 18:47:54 +01:00 |
|
|
|
42f8edc594
|
Single excitations OK in fast notebook
|
2020-01-07 16:45:14 +01:00 |
|
|
|
eebd6c6c6c
|
F12 degree 0 done in notebook
|
2020-01-06 19:43:55 +01:00 |
|
|
|
d02620655c
|
Working on F12 nb
|
2019-12-20 16:09:02 +01:00 |
|
