|
|
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 |
|
|
|
1839809432
|
Introduced all_shells_closed
|
2024-03-20 09:20:11 +01:00 |
|
AbdAmmar
|
83ed57312d
|
few modif in ao tc integ
|
2024-03-19 17:23:41 +01:00 |
|
Kevin Gasperich
|
65d7ca1aa2
|
Merge branch 'master' into ormas-clean
|
2024-03-19 11:08:38 -05:00 |
|
|
|
00859876d5
|
Fixed read/write in qp_edit
|
2024-03-18 17:53:22 +01:00 |
|
|
|
a29c67a738
|
Implemented #322
|
2024-03-16 15:21:40 +01:00 |
|
|
|
fdd6392d57
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-03-15 18:19:08 +01:00 |
|
|
|
0a8d57abd9
|
Accelerated BH Jastrow
|
2024-03-15 18:19:00 +01:00 |
|
eginer
|
a8de10987f
|
added script_tc_jmu_h2o_gd_exc.sh
|
2024-03-15 17:10:22 +01:00 |
|
eginer
|
cb8c823a2c
|
added script_tc_bh_h2o_gd_exc.sh in fci_tc_bi
|
2024-03-15 16:27:02 +01:00 |
|
eginer
|
cfdaf722df
|
added the keyword to minimize tc angles at the end of TC SCF
|
2024-03-15 15:40:18 +01:00 |
|
eginer
|
9c8073ac93
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-13 11:20:15 +01:00 |
|
eginer
|
88cf5d23f1
|
changed print_tc_wf
|
2024-03-13 11:20:03 +01:00 |
|
AbdAmmar
|
1dbde56439
|
O(N4) -> O(N3) transformations
|
2024-03-13 07:04:54 +01:00 |
|
eginer
|
d324dc88f2
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 18:23:46 +01:00 |
|
eginer
|
a56488e3a8
|
fci_tc_bi_ortho works for multi state ninja
|
2024-03-12 18:23:09 +01:00 |
|
eginer
|
fdc418d72a
|
fixed print in TC
|
2024-03-12 17:45:50 +01:00 |
|
eginer
|
28912ce5ca
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:38:38 +01:00 |
|
|
|
0618372b29
|
Commented out select_singles in TC
|
2024-03-12 17:38:30 +01:00 |
|
eginer
|
e059c9b734
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:32:46 +01:00 |
|
|
|
37588e5207
|
Add NEED in generators_full_tc
|
2024-03-12 17:32:38 +01:00 |
|
eginer
|
b088a78fef
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:32:05 +01:00 |
|
|
|
6b7f2411b1
|
Add NEED in cipsi_utils
|
2024-03-12 17:31:49 +01:00 |
|
