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06b8370e42
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Update irpf90
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2023-10-19 17:51:17 +02:00 |
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eginer
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a64d02ab42
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trying to work on natorb
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2023-10-11 15:45:51 +02:00 |
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999839b839
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Fixed reversed order in print of extrapolation
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2023-10-11 09:42:10 +02:00 |
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aefd81dffe
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Updated EZFIO
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2023-10-05 15:05:01 +02:00 |
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2c6bdd9bb9
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Update EZFIO, and qp_import_trexio for UHF
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2023-09-22 16:25:56 +02:00 |
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7afc7e5fa4
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OpenMP in MO optimization
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2023-08-22 10:49:59 +02:00 |
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06720f3f21
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integer8 in cholesky
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2023-07-04 01:22:12 +02:00 |
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3c7a10934f
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Accelerated Cholesky
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2023-07-03 19:54:00 +02:00 |
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ce82fc8252
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Update EZFIO
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2023-06-28 13:50:21 +02:00 |
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fb5300a8e5
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Preparing for optimization of 5idx in TC
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2023-06-02 08:51:04 +02:00 |
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2d06e8fdae
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Cholesky false by default
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2023-05-09 10:52:36 +02:00 |
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5039bb674d
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Fixed need for JSON
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2023-04-21 18:08:54 +02:00 |
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a1debf8102
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-21 15:15:40 +02:00 |
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fc24491dbc
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Merge branch 'master' into dev-stable
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2023-04-21 13:09:34 +02:00 |
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750ec9ca00
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Fix f77zmq
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2023-04-19 09:31:36 +02:00 |
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6b4bf5b601
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Raise error
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2023-04-18 14:41:08 +02:00 |
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eginer
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504d46f693
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added print_mos
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2023-04-01 18:41:47 +02:00 |
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7e617bee13
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COLLAPSE
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2023-03-28 13:24:28 +02:00 |
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eginer
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a38255cec9
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added Hn.py
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2023-03-28 12:43:15 +02:00 |
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eginer
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2ef2e8044d
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added sort_wf.irp.f
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2023-03-23 11:24:26 +01:00 |
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eginer
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a284f6f9d8
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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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eginer
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b2e43b7995
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minor changes in documentations of mo_bi_orth_bipole
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2023-02-27 11:44:35 +01:00 |
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4b12d32a44
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Fix submodule
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2023-02-16 10:35:06 +01:00 |
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eginer
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8817145e27
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minor modifs
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2023-02-13 20:12:33 +01:00 |
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70726f73ab
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Updated dependencies + configure single branch
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2023-02-08 13:30:59 +01:00 |
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45e73b10ba
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Fix warning in OCaml
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2023-02-08 13:12:29 +01:00 |
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eginer
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17d8197a67
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added ao_many_one_e_ints/ bi_ortho_mos/
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2023-02-06 18:17:56 +01:00 |
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0cf6d5c969
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gitignore + removed old cray config file
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2023-02-06 16:20:22 +01:00 |
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c8109a1f51
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Fixing tests
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2022-08-29 15:45:09 +02:00 |
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32b8663fa1
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Update submodules
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2022-01-31 17:23:08 +01:00 |
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afb2210175
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Fix error message in configure
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2022-01-25 22:40:01 +01:00 |
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8c39fffd4c
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Upgrade to resultsFile v2.3
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2021-12-20 19:05:13 +01:00 |
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7edfd4e326
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Fixed previous commit
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2021-11-16 23:12:13 +01:00 |
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b8c9836b74
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Updated f77zmq
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2021-11-16 19:22:54 +01:00 |
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Emmanuel Giner
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91937d5346
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removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
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2021-09-22 17:39:06 +02:00 |
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81d0e9e5ac
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Removing faketty in configure
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2021-07-07 17:44:15 +02:00 |
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0eff94633d
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Python directory
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2021-07-05 19:45:58 +02:00 |
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f4028103d3
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Submodule
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2021-07-05 19:44:44 +02:00 |
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381ed6475a
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Update dependencies
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2021-07-05 19:43:07 +02:00 |
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6773acac06
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add qp2-dependencies
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2021-07-05 18:15:26 +02:00 |
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49fc21a9fa
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configure
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2021-07-05 16:53:34 +02:00 |
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11f2bd400a
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Simplified ocaml installation
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2021-07-05 15:37:33 +02:00 |
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48652bbe9d
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Update EZFIO
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2021-06-01 21:43:13 +02:00 |
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e7ed682058
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Added normalization factors for basis
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2021-06-01 17:09:59 +02:00 |
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d31d843535
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Update EZFIO
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2021-06-01 14:51:50 +02:00 |
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bb0743ac1e
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Updated IRPF90
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2021-05-19 18:38:11 +02:00 |
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f120fb8177
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Irpf90 and EZIO as submodules
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2020-12-06 21:27:28 +01:00 |
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b14f9af26e
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Added the GMP tar.gz to reduce pressure on GMP server.
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2020-12-06 16:12:59 +01:00 |
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bd162a119c
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Better documentation
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2020-12-06 15:58:48 +01:00 |
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c35212d111
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EZFIO
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2020-12-06 15:19:26 +01:00 |
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