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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-12 15:45:18 +02:00
Commit Graph

62 Commits

Author SHA1 Message Date
ecfdaf9eea Updated irpf90
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2024-04-22 11:03:26 +02:00
c8b91f980e Updated irpf90 2024-04-22 10:58:42 +02:00
4f293298c3 Updated irpf90 2024-04-22 10:45:31 +02:00
eginer
dd2f0a2c07 added the introduction to the plugins tutorial 2024-03-22 16:30:08 +01:00
df9299c661 Updated documentation 2024-03-20 16:06:44 +01:00
06b8370e42 Update irpf90 2023-10-19 17:51:17 +02:00
eginer
a64d02ab42 trying to work on natorb
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2023-10-11 15:45:51 +02:00
999839b839 Fixed reversed order in print of extrapolation 2023-10-11 09:42:10 +02:00
aefd81dffe Updated EZFIO 2023-10-05 15:05:01 +02:00
2c6bdd9bb9 Update EZFIO, and qp_import_trexio for UHF 2023-09-22 16:25:56 +02:00
7afc7e5fa4 OpenMP in MO optimization 2023-08-22 10:49:59 +02:00
06720f3f21 integer8 in cholesky 2023-07-04 01:22:12 +02:00
3c7a10934f Accelerated Cholesky 2023-07-03 19:54:00 +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
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a38255cec9 added Hn.py 2023-03-28 12:43:15 +02:00
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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
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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