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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-13 08:53:38 +01:00
Commit Graph

50 Commits

Author SHA1 Message Date
AbdAmmar
b26f7e7fe6 Fixed Conflict 2023-09-15 11:37:11 +02:00
ce82fc8252 Update EZFIO
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2023-06-28 13:50:21 +02:00
fb5300a8e5 Preparing for optimization of 5idx in TC 2023-06-02 08:51:04 +02:00
2d06e8fdae Cholesky false by default 2023-05-09 10:52:36 +02:00
5039bb674d Fixed need for JSON 2023-04-21 18:08:54 +02:00
a1debf8102 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-21 15:15:40 +02:00
fc24491dbc Merge branch 'master' into dev-stable 2023-04-21 13:09:34 +02:00
750ec9ca00 Fix f77zmq
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2023-04-19 09:31:36 +02:00
6b4bf5b601 Raise error
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2023-04-18 14:41:08 +02:00
eginer
504d46f693 added print_mos
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2023-04-01 18:41:47 +02:00
7e617bee13 COLLAPSE 2023-03-28 13:24:28 +02:00
eginer
a38255cec9 added Hn.py 2023-03-28 12:43:15 +02:00
eginer
2ef2e8044d added sort_wf.irp.f
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2023-03-23 11:24:26 +01:00
eginer
a284f6f9d8 removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00
eginer
b2e43b7995 minor changes in documentations of mo_bi_orth_bipole 2023-02-27 11:44:35 +01:00
4b12d32a44 Fix submodule 2023-02-16 10:35:06 +01:00
eginer
8817145e27 minor modifs 2023-02-13 20:12:33 +01:00
70726f73ab Updated dependencies + configure single branch 2023-02-08 13:30:59 +01:00
45e73b10ba Fix warning in OCaml 2023-02-08 13:12:29 +01:00
eginer
17d8197a67 added ao_many_one_e_ints/ bi_ortho_mos/ 2023-02-06 18:17:56 +01:00
0cf6d5c969 gitignore + removed old cray config file 2023-02-06 16:20:22 +01:00
c8109a1f51 Fixing tests
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2022-08-29 15:45:09 +02:00
32b8663fa1 Update submodules 2022-01-31 17:23:08 +01:00
afb2210175 Fix error message in configure 2022-01-25 22:40:01 +01:00
8c39fffd4c Upgrade to resultsFile v2.3 2021-12-20 19:05:13 +01:00
7edfd4e326 Fixed previous commit 2021-11-16 23:12:13 +01:00
b8c9836b74 Updated f77zmq 2021-11-16 19:22:54 +01:00
Emmanuel Giner
91937d5346 removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f 2021-09-22 17:39:06 +02:00
81d0e9e5ac Removing faketty in configure 2021-07-07 17:44:15 +02:00
0eff94633d Python directory 2021-07-05 19:45:58 +02:00
f4028103d3 Submodule 2021-07-05 19:44:44 +02:00
381ed6475a Update dependencies 2021-07-05 19:43:07 +02:00
6773acac06 add qp2-dependencies 2021-07-05 18:15:26 +02:00
49fc21a9fa configure 2021-07-05 16:53:34 +02:00
11f2bd400a Simplified ocaml installation 2021-07-05 15:37:33 +02:00
48652bbe9d Update EZFIO 2021-06-01 21:43:13 +02:00
e7ed682058 Added normalization factors for basis 2021-06-01 17:09:59 +02:00
d31d843535 Update EZFIO 2021-06-01 14:51:50 +02:00
bb0743ac1e Updated IRPF90 2021-05-19 18:38:11 +02:00
f120fb8177 Irpf90 and EZIO as submodules 2020-12-06 21:27:28 +01:00
b14f9af26e Added the GMP tar.gz to reduce pressure on GMP server. 2020-12-06 16:12:59 +01:00
bd162a119c Better documentation 2020-12-06 15:58:48 +01:00
c35212d111 EZFIO 2020-12-06 15:19:26 +01:00
5683fff109 Update EZFIO 2020-08-03 22:08:29 +02:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
a4331ec6e4 Merge branch 'dev' into features_python3 2020-03-17 16:15:47 +01:00
d7978912bd Added the tgz of EZFIO for simplicity 2020-02-20 19:33:42 +01:00
c22daadf40 Moving to Python3. 2020-01-27 22:30:01 +01:00
0992b52dcf Added error messages in davidson slave 2019-01-25 17:02:44 +01:00
eadc204b92 Added external directory 2019-01-25 16:39:19 +01:00