|
|
145a03ce66
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-04-22 10:45:40 +02:00 |
|
|
|
4f293298c3
|
Updated irpf90
|
2024-04-22 10:45:31 +02:00 |
|
Abdallah Ammar
|
2c899e6dd7
|
few modif in grids
|
2024-04-20 12:39:39 +02:00 |
|
|
|
cf479a80af
|
Avoid divergence in (T)
|
2024-04-17 18:06:53 +02:00 |
|
|
|
e35e65ea2c
|
Abs in CCSD
|
2024-04-17 11:40:00 +02:00 |
|
|
|
4fe07d97b0
|
Added MP2 program
|
2024-04-09 12:41:53 +02:00 |
|
|
|
43b83ee8e9
|
Better error message
|
2024-04-09 12:34:35 +02:00 |
|
AbdAmmar
|
e65d7913bf
|
saving lcpq
|
2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
|
1a36d974b0
|
saving lcpq-ampere
|
2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
|
002aff90f5
|
working on mem reduction
|
2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
|
f8bff47122
|
added loops
|
2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
|
d872d60e70
|
saving olympe2 modif
|
2024-04-07 00:29:40 +02:00 |
|
|
|
88cffcb269
|
Force MOs to be on axes. Nice for atoms
|
2024-04-05 17:51:48 +02:00 |
|
|
|
8e0a9be9ad
|
Add metadata to TREXIO
|
2024-04-05 14:25:45 +02:00 |
|
|
|
6848470850
|
Fix underflow in EZFIO
|
2024-04-05 14:25:32 +02:00 |
|
|
|
43648cddb0
|
Fixed qp_plugins update
|
2024-04-05 14:24:42 +02:00 |
|
|
|
4173cb5b70
|
Merge branch 'master' into dev-stable
|
2024-04-04 15:06:46 +02:00 |
|
|
|
0c8845f5f2
|
Fix qp_convert
|
2024-04-04 15:06:30 +02:00 |
|
|
|
3d5788d370
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-04-03 16:59:31 +02:00 |
|
|
|
b22c835ec8
|
Add nthreads_pt2 to (T)
|
2024-04-03 16:59:15 +02:00 |
|
|
|
4190aee606
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-04-03 15:34:16 +02:00 |
|
|
|
10bcd771fd
|
Merge branch 'master' into dev-stable
|
2024-04-03 15:33:28 +02:00 |
|
|
|
e4ce9ef219
|
Upgrade trexio version in configure
|
2024-04-03 15:32:56 +02:00 |
|
|
|
d93b529b36
|
Improve (T)
|
2024-04-03 11:49:55 +02:00 |
|
|
|
a209b1b8cb
|
Merge branch 'master' into dev-stable
|
2024-04-02 17:43:53 +02:00 |
|
|
|
4e692558a6
|
Changed total memory to resident memory in check
|
2024-04-02 17:41:19 +02:00 |
|
Yann Damour
|
9e29a56ed3
|
Merge pull request #326 from Ydrnan/dev-stable-add
bugfix davidson recontraction + update
|
2024-03-28 10:13:55 +01:00 |
|
|
|
7a3379a43e
|
bugfix davidson recontraction + update
|
2024-03-27 16:56:05 +01:00 |
|
|
|
a4db5a87e0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-03-27 14:18:55 +01:00 |
|
|
|
868988b446
|
Restored PT2 print
|
2024-03-27 14:18:23 +01:00 |
|
|
|
c71c63d3d6
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-03-26 16:15:32 +01:00 |
|
|
|
f07db955f8
|
Fix qp_set_frozen_core
|
2024-03-26 16:15:20 +01:00 |
|
|
|
6a4ce5bf94
|
Merge pull request #325 from Ydrnan/dev-stable-add
state following
|
2024-03-26 15:31:13 +01:00 |
|
|
|
57657cb163
|
bugfix large N_det
|
2024-03-26 15:22:20 +01:00 |
|
|
|
54d836f029
|
state following
|
2024-03-26 11:31:04 +01:00 |
|
|
|
15f435428a
|
Merge pull request #324 from QuantumPackage/dev-stable
Added the first tutorial for plugins
|
2024-03-25 17:03:24 +01:00 |
|
eginer
|
a7a43dafb6
|
modified the doc according to the new path of tuto plugin
|
2024-03-25 17:02:28 +01:00 |
|
eginer
|
9abc0c996a
|
mv tuto_plugins in local
|
2024-03-25 17:00:14 +01:00 |
|
eginer
|
64523de3ae
|
minor modifs in cipsi_tc_bi_ortho/selection.irp.f
|
2024-03-22 18:33:17 +01:00 |
|
eginer
|
e0af6d8425
|
added properly the first tuto!
|
2024-03-22 17:29:32 +01:00 |
|
eginer
|
dd2f0a2c07
|
added the introduction to the plugins tutorial
|
2024-03-22 16:30:08 +01:00 |
|
eginer
|
8e6894b7bd
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-22 14:57:04 +01:00 |
|
eginer
|
9d3743e530
|
added some providers and the first tutorial for plugins
|
2024-03-22 14:56:39 +01:00 |
|
eginer
|
7bc6b88854
|
added H2.xyz in tuto_plugins
|
2024-03-21 15:31:23 +01:00 |
|
eginer
|
1fd93d76b6
|
working on the tuto
|
2024-03-21 15:31:06 +01:00 |
|
|
|
c63b69e8da
|
Fixing ReadtheDocs
|
2024-03-20 16:12:34 +01:00 |
|
|
|
df9299c661
|
Updated documentation
|
2024-03-20 16:06:44 +01:00 |
|
|
|
f3a3c3ee63
|
Merge branch 'master' into dev-stable
|
2024-03-20 15:03:37 +01:00 |
|
|
|
70a203d9e5
|
Merge pull request #323 from kgasperich/ormas-clean
ORMAS implementation
|
2024-03-20 14:55:17 +01:00 |
|
|
|
7aff1a33a9
|
Fixed nested parallelism in cholesky
|
2024-03-20 09:20:21 +01:00 |
|
