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ce042fbd78
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basis set correction with cholesky works for hf
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2024-05-21 12:01:28 +02:00 |
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eginer
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c6a6163944
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added f_hf with cholesky by default
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2024-05-16 18:03:55 +02:00 |
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eginer
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8eea5d7f7f
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fixed a bug in cholesk_ao_transp
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2024-05-15 15:41:35 +02:00 |
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eginer
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5c69a7c005
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removed stupid stuffs in spher_harm
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2024-04-26 10:57:57 +02:00 |
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eginer
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a730559eaf
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Merge branch 'dev-spher_harm' of https://github.com/QuantumPackage/qp2 into dev-spher_harm
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2024-04-25 20:24:40 +02:00 |
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eginer
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c3483df9a1
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Added properly the routines for the test of the Spherical Harmonics
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2024-04-25 20:24:18 +02:00 |
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eginer
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05f35ab601
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Added properly the routines for the test of the Spherical Harmonics
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2024-04-25 20:04:40 +02:00 |
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eginer
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e9dccd2364
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added spherical harmonics
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2024-04-25 19:46:26 +02:00 |
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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 |
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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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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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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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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 |
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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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54d836f029
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state following
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2024-03-26 11:31:04 +01:00 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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c63b69e8da
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Fixing ReadtheDocs
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2024-03-20 16:12:34 +01:00 |
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df9299c661
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Updated documentation
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2024-03-20 16:06:44 +01:00 |
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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 |
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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 |
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7aff1a33a9
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Fixed nested parallelism in cholesky
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2024-03-20 09:20:21 +01:00 |
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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 |
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Kevin Gasperich
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65d7ca1aa2
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Merge branch 'master' into ormas-clean
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2024-03-19 11:08:38 -05:00 |
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00859876d5
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Fixed read/write in qp_edit
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2024-03-18 17:53:22 +01:00 |
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a29c67a738
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Implemented #322
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2024-03-16 15:21:40 +01:00 |
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fdd6392d57
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-15 18:19:08 +01:00 |
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0a8d57abd9
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Accelerated BH Jastrow
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2024-03-15 18:19:00 +01:00 |
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eginer
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a8de10987f
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added script_tc_jmu_h2o_gd_exc.sh
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2024-03-15 17:10:22 +01:00 |
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eginer
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cb8c823a2c
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added script_tc_bh_h2o_gd_exc.sh in fci_tc_bi
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2024-03-15 16:27:02 +01:00 |
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eginer
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cfdaf722df
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added the keyword to minimize tc angles at the end of TC SCF
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2024-03-15 15:40:18 +01:00 |
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eginer
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88cf5d23f1
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changed print_tc_wf
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2024-03-13 11:20:03 +01:00 |
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eginer
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a56488e3a8
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fci_tc_bi_ortho works for multi state ninja
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2024-03-12 18:23:09 +01:00 |
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eginer
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fdc418d72a
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fixed print in TC
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2024-03-12 17:45:50 +01:00 |
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eginer
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28912ce5ca
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:38:38 +01:00 |
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0618372b29
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Commented out select_singles in TC
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2024-03-12 17:38:30 +01:00 |
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eginer
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e059c9b734
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:32:46 +01:00 |
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37588e5207
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Add NEED in generators_full_tc
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2024-03-12 17:32:38 +01:00 |
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eginer
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b088a78fef
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:32:05 +01:00 |
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6b7f2411b1
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Add NEED in cipsi_utils
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2024-03-12 17:31:49 +01:00 |
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eginer
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fee83210a7
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:29:44 +01:00 |
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f816773102
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Refactor CIPSI / TC-CIPSI
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2024-03-12 17:27:43 +01:00 |
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eginer
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a42c79ca34
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The test works for fci_tc_bi but not for tc_bi_ortho
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2024-03-12 17:09:58 +01:00 |
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