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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-15 15:34:32 +02:00
Commit Graph

2150 Commits

Author SHA1 Message Date
7a3379a43e bugfix davidson recontraction + update 2024-03-27 16:56:05 +01:00
a4db5a87e0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-27 14:18:55 +01:00
868988b446 Restored PT2 print 2024-03-27 14:18:23 +01:00
c71c63d3d6 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-26 16:15:32 +01:00
f07db955f8 Fix qp_set_frozen_core 2024-03-26 16:15:20 +01:00
6a4ce5bf94
Merge pull request #325 from Ydrnan/dev-stable-add
state following
2024-03-26 15:31:13 +01:00
57657cb163 bugfix large N_det 2024-03-26 15:22:20 +01:00
54d836f029 state following 2024-03-26 11:31:04 +01:00
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a7a43dafb6 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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9abc0c996a mv tuto_plugins in local 2024-03-25 17:00:14 +01:00
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64523de3ae minor modifs in cipsi_tc_bi_ortho/selection.irp.f 2024-03-22 18:33:17 +01:00
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e0af6d8425 added properly the first tuto!
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2024-03-22 17:29:32 +01:00
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dd2f0a2c07 added the introduction to the plugins tutorial 2024-03-22 16:30:08 +01:00
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8e6894b7bd 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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9d3743e530 added some providers and the first tutorial for plugins 2024-03-22 14:56:39 +01:00
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7bc6b88854 added H2.xyz in tuto_plugins 2024-03-21 15:31:23 +01:00
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1fd93d76b6 working on the tuto 2024-03-21 15:31:06 +01:00
c63b69e8da Fixing ReadtheDocs
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2024-03-20 16:12:34 +01:00
df9299c661 Updated documentation 2024-03-20 16:06:44 +01:00
f3a3c3ee63 Merge branch 'master' into dev-stable 2024-03-20 15:03:37 +01:00
70a203d9e5
Merge pull request #323 from kgasperich/ormas-clean
ORMAS implementation
2024-03-20 14:55:17 +01:00
7aff1a33a9 Fixed nested parallelism in cholesky
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2024-03-20 09:20:21 +01:00
1839809432 Introduced all_shells_closed 2024-03-20 09:20:11 +01:00
Kevin Gasperich
65d7ca1aa2 Merge branch 'master' into ormas-clean 2024-03-19 11:08:38 -05:00
00859876d5 Fixed read/write in qp_edit
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2024-03-18 17:53:22 +01:00
a29c67a738 Implemented #322
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2024-03-16 15:21:40 +01:00
fdd6392d57 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-15 18:19:08 +01:00
0a8d57abd9 Accelerated BH Jastrow 2024-03-15 18:19:00 +01:00
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a8de10987f added script_tc_jmu_h2o_gd_exc.sh 2024-03-15 17:10:22 +01:00
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cb8c823a2c added script_tc_bh_h2o_gd_exc.sh in fci_tc_bi 2024-03-15 16:27:02 +01:00
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cfdaf722df added the keyword to minimize tc angles at the end of TC SCF 2024-03-15 15:40:18 +01:00
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88cf5d23f1 changed print_tc_wf
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2024-03-13 11:20:03 +01:00
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a56488e3a8 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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fdc418d72a fixed print in TC 2024-03-12 17:45:50 +01:00
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28912ce5ca Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:38:38 +01:00
0618372b29 Commented out select_singles in TC
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2024-03-12 17:38:30 +01:00
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e059c9b734 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:32:46 +01:00
37588e5207 Add NEED in generators_full_tc 2024-03-12 17:32:38 +01:00
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b088a78fef Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:32:05 +01:00
6b7f2411b1 Add NEED in cipsi_utils 2024-03-12 17:31:49 +01:00
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fee83210a7 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:29:44 +01:00
f816773102 Refactor CIPSI / TC-CIPSI 2024-03-12 17:27:43 +01:00
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a42c79ca34 The test works for fci_tc_bi but not for tc_bi_ortho 2024-03-12 17:09:58 +01:00
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1769efddca fixed the qp_test of tc_scf 2024-03-12 16:52:53 +01:00
9a15fecd6a Merging CIPSI and TC-CIPSI 2024-03-12 16:42:08 +01:00
0ef067337d Introducing cipsi_utils for CIPSI and TC-CIPSI 2024-03-12 16:37:52 +01:00
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6e35f8f8f8 fixed n_states > 1 for TC 2024-03-12 15:30:52 +01:00
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9175fb21c9 modifs in json and diagonalize_ci for fci tc bi 2024-03-12 14:05:38 +01:00
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2ea789bee9 removed STUPID stop in save_tc_natorb
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2024-03-08 17:25:48 +01:00
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89aaf30460 removed stupid print in fci
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2024-03-05 19:18:04 +01:00