|
|
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 |
|
|
|
e7ff462c9b
|
Working on F12 notebook
|
2019-12-19 19:23:02 +01:00 |
|
|
|
fade04dda5
|
F12 Diagrams to fix + dressing integrals
|
2019-12-18 19:04:32 +01:00 |
|
|
|
3edbf9ca78
|
All F12 diagrams OK
|
2019-12-18 12:56:35 +01:00 |
|
|
|
3b22e014b4
|
Working on F12 notebook
|
2019-12-17 19:03:55 +01:00 |
|
|
|
efe0be4bb2
|
Working on f12 notebook
|
2019-12-12 18:41:14 +01:00 |
|
|
|
e66d790cb7
|
Working on notebook
|
2019-12-12 16:28:30 +01:00 |
|
|
|
56b6bb41a6
|
Working on F12 notebook
|
2019-12-09 19:37:58 +01:00 |
|
|
|
2e6ccb1770
|
Improved F12 Notebook
|
2019-12-05 22:45:30 +01:00 |
|
|
|
e3a0b4a6c0
|
Working on f12 notebook
|
2019-12-05 16:16:00 +01:00 |
|
|
|
be8b2d8b2b
|
Fixed DIIS
|
2019-12-05 15:10:14 +01:00 |
|
|
|
1db40e023f
|
Added images for Notebook
|
2019-12-05 09:38:39 +01:00 |
|
|
|
537c5540c4
|
Notebook 0 2 22 and 1 2 22 OK
|
2019-12-04 18:13:54 +01:00 |
|
|
|
e1efc10289
|
Notebook
|
2019-12-03 18:52:03 +01:00 |
|
