 Anthony Scemama
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425e7e4ee0
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Changed symetric_fock_tc into symmetric_fock_tc
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2024-05-02 16:22:01 +02:00 |
|
Anthony Scemama
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1c2b737586
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Fixed Warning with nproc
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2024-05-02 16:05:13 +02:00 |
|
Anthony Scemama
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de288449f5
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Fix dos files in qp_create
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2024-04-22 13:45:51 +02:00 |
|
Anthony Scemama
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ecfdaf9eea
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Updated irpf90
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2024-04-22 11:03:26 +02:00 |
|
Anthony Scemama
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c8b91f980e
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Updated irpf90
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2024-04-22 10:58:42 +02:00 |
|
Anthony Scemama
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145a03ce66
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-04-22 10:45:40 +02:00 |
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Anthony Scemama
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4f293298c3
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Updated irpf90
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2024-04-22 10:45:31 +02:00 |
|
Anthony Scemama
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cf479a80af
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Avoid divergence in (T)
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2024-04-17 18:06:53 +02:00 |
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Anthony Scemama
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e35e65ea2c
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Abs in CCSD
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2024-04-17 11:40:00 +02:00 |
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Anthony Scemama
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4fe07d97b0
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Added MP2 program
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2024-04-09 12:41:53 +02:00 |
|
Anthony Scemama
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43b83ee8e9
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Better error message
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2024-04-09 12:34:35 +02:00 |
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Anthony Scemama
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88cffcb269
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Force MOs to be on axes. Nice for atoms
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2024-04-05 17:51:48 +02:00 |
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Anthony Scemama
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8e0a9be9ad
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Add metadata to TREXIO
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2024-04-05 14:25:45 +02:00 |
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Anthony Scemama
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6848470850
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Fix underflow in EZFIO
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2024-04-05 14:25:32 +02:00 |
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Anthony Scemama
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43648cddb0
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Fixed qp_plugins update
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2024-04-05 14:24:42 +02:00 |
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Anthony Scemama
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4173cb5b70
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Merge branch 'master' into dev-stable
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2024-04-04 15:06:46 +02:00 |
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Anthony Scemama
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0c8845f5f2
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Fix qp_convert
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2024-04-04 15:06:30 +02:00 |
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Anthony Scemama
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3d5788d370
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-04-03 16:59:31 +02:00 |
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Anthony Scemama
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b22c835ec8
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Add nthreads_pt2 to (T)
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2024-04-03 16:59:15 +02:00 |
|
Anthony Scemama
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4190aee606
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-04-03 15:34:16 +02:00 |
|
Anthony Scemama
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10bcd771fd
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Merge branch 'master' into dev-stable
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2024-04-03 15:33:28 +02:00 |
|
Anthony Scemama
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e4ce9ef219
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Upgrade trexio version in configure
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2024-04-03 15:32:56 +02:00 |
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Anthony Scemama
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d93b529b36
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Improve (T)
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2024-04-03 11:49:55 +02:00 |
|
Anthony Scemama
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a209b1b8cb
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Merge branch 'master' into dev-stable
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2024-04-02 17:43:53 +02:00 |
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Anthony Scemama
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4e692558a6
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Changed total memory to resident memory in check
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2024-04-02 17:41:19 +02:00 |
Yann Damour
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9e29a56ed3
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Merge pull request #326 from Ydrnan/dev-stable-add
bugfix davidson recontraction + update
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2024-03-28 10:13:55 +01:00 |
 Yann Damour
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7a3379a43e
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bugfix davidson recontraction + update
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2024-03-27 16:56:05 +01:00 |
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Anthony Scemama
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a4db5a87e0
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-27 14:18:55 +01:00 |
|
Anthony Scemama
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868988b446
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Restored PT2 print
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2024-03-27 14:18:23 +01:00 |
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Anthony Scemama
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c71c63d3d6
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-26 16:15:32 +01:00 |
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Anthony Scemama
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f07db955f8
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Fix qp_set_frozen_core
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2024-03-26 16:15:20 +01:00 |
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Anthony Scemama
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6a4ce5bf94
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Merge pull request #325 from Ydrnan/dev-stable-add
state following
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2024-03-26 15:31:13 +01:00 |
|
Yann Damour
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57657cb163
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bugfix large N_det
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2024-03-26 15:22:20 +01:00 |
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Yann Damour
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54d836f029
|
state following
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2024-03-26 11:31:04 +01:00 |
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Anthony Scemama
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15f435428a
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Merge pull request #324 from QuantumPackage/dev-stable
Added the first tutorial for plugins
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2024-03-25 17:03:24 +01:00 |
|
eginer
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a7a43dafb6
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modified the doc according to the new path of tuto plugin
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2024-03-25 17:02:28 +01:00 |
|
eginer
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9abc0c996a
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mv tuto_plugins in local
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2024-03-25 17:00:14 +01:00 |
|
eginer
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64523de3ae
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minor modifs in cipsi_tc_bi_ortho/selection.irp.f
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2024-03-22 18:33:17 +01:00 |
|
eginer
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e0af6d8425
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added properly the first tuto!
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2024-03-22 17:29:32 +01:00 |
|
eginer
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dd2f0a2c07
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added the introduction to the plugins tutorial
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2024-03-22 16:30:08 +01:00 |
|
eginer
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8e6894b7bd
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-22 14:57:04 +01:00 |
|
eginer
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9d3743e530
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added some providers and the first tutorial for plugins
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2024-03-22 14:56:39 +01:00 |
|
eginer
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7bc6b88854
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added H2.xyz in tuto_plugins
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2024-03-21 15:31:23 +01:00 |
|
eginer
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1fd93d76b6
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working on the tuto
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2024-03-21 15:31:06 +01:00 |
|
Anthony Scemama
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c63b69e8da
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Fixing ReadtheDocs
|
2024-03-20 16:12:34 +01:00 |
|
Anthony Scemama
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df9299c661
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Updated documentation
|
2024-03-20 16:06:44 +01:00 |
|
Anthony Scemama
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f3a3c3ee63
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Merge branch 'master' into dev-stable
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2024-03-20 15:03:37 +01:00 |
|
Anthony Scemama
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70a203d9e5
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Merge pull request #323 from kgasperich/ormas-clean
ORMAS implementation
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2024-03-20 14:55:17 +01:00 |
|
Anthony Scemama
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7aff1a33a9
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Fixed nested parallelism in cholesky
|
2024-03-20 09:20:21 +01:00 |
|
Anthony Scemama
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1839809432
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Introduced all_shells_closed
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2024-03-20 09:20:11 +01:00 |