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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Commit Graph

1499 Commits

Author SHA1 Message Date
d6f7ec60f8 add mo localization 2023-04-18 13:22:46 +02:00
c687569bf4 create utils trust region 2023-04-18 13:01:25 +02:00
0325e59ebe remove old utils_trust_region 2023-04-18 11:22:04 +02:00
79c9d91d19 missing script ccsd 2023-04-18 11:20:36 +02:00
f475446d9d Improved qp command 2023-04-14 16:35:06 +02:00
d23227eb7e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-13 19:36:45 +02:00
4c0de615fb Fix qp_extract_cipsi_data.py 2023-04-13 19:36:39 +02:00
Emmanuel Giner
da4d4a1164
Merge pull request #270 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-04-12 22:58:35 +02:00
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79a7782681 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-04-12 22:44:28 +02:00
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e3aadcf06c last update on davidson S2 2023-04-12 22:44:14 +02:00
Emmanuel Giner
195479047a
Merge pull request #268 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-04-12 21:57:40 +02:00
Emmanuel Giner
3f91ed0bc7
Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-12 18:50:37 +02:00
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378079e560 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-04-12 18:44:00 +02:00
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5cfff229a1 fixed bug in S2 for TC davidson 2023-04-12 18:43:44 +02:00
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6be57e3c01 fixed bug in S2 for TC davidson 2023-04-12 17:10:06 +02:00
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accf8c28f6 added h_p in davidson diagonalization hS2 2023-04-11 11:24:04 +02:00
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367abb3d70 S2 OK in TC 2023-04-10 19:37:54 +02:00
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fbe8c4b60f working on S2 for TC: davidson with S2 penalty seems to work 2023-04-10 17:53:09 +02:00
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042159a134 added h_p in davidson diagonalization hS2 2023-04-10 16:50:55 +02:00
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f4bcf66b9b Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-10 16:13:04 +02:00
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04715abc64 beginning to work on s2 for TC 2023-04-10 16:12:32 +02:00
dee12a7907 Fix call abort 2023-04-07 08:03:31 +02:00
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450a80e307 fixed stupid problem in pt_charges 2023-04-03 14:32:25 +02:00
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504d46f693 added print_mos 2023-04-01 18:41:47 +02:00
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bcaca2bab1 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-03-29 15:48:11 +02:00
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6d7d7ccfb4 set the threshold_cycle to 1e-10 by default 2023-03-29 15:47:59 +02:00
65598f02d3 Merge branch 'dev-stable' into dev-stable-tc-scf 2023-03-28 14:36:34 +02:00
7e617bee13 COLLAPSE 2023-03-28 13:24:28 +02:00
405614c400 Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf 2023-03-28 13:18:22 +02:00
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a38255cec9 added Hn.py 2023-03-28 12:43:15 +02:00
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436b881580 added thresh_cycle 2023-03-28 11:21:19 +02:00
a2f229370b Added replace_wf in h_apply 2023-03-23 15:13:30 +01:00
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7aee93997a added Hn.py 2023-03-23 13:08:09 +01:00
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2ef2e8044d added sort_wf.irp.f 2023-03-23 11:24:26 +01:00
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ba447be2e8 added sort_wf 2023-03-23 11:12:02 +01:00
c19f486670 Added qp_extract_cipsi_data.py 2023-03-21 17:31:53 +01:00
d3bb04ec8d Removed IO READ messages 2023-03-21 15:41:29 +01:00
08d86379d5 Updated release notes 2023-03-21 14:51:44 +01:00
e710d26237 Improve I/O on TC integrals 2023-03-17 19:23:07 +01:00
Emmanuel Giner
5a47c616c9
Merge pull request #266 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-03-17 11:27:08 +01:00
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29230b175d added script_fci_tc.sh 2023-03-17 11:26:51 +01:00
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edefcef1a3 added the get_fci_conv.sh script 2023-03-16 22:11:26 +01:00
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db0c198788 merged with debug-fci-tc 2023-03-16 14:08:57 +01:00
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22fb8c17e2 fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho 2023-03-16 14:00:21 +01:00
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d1068047e8 trying to debug some psi_det_generators stuffs in fci_tc_bi 2023-03-15 14:33:10 +01:00
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4e35f9dbf6 does not work 2023-03-15 11:55:03 +01:00
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a284f6f9d8 removed STUPID DAMN BUG in ordering of psi_selectors for TC 2023-03-14 23:49:38 +01:00
AbdAmmar
bea45d618f
Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
2023-03-14 21:27:45 +01:00
Abdallah Ammar
859f8653de tc_scf added var_tc option 2023-03-14 21:18:19 +01:00
Emmanuel Giner
b9b57a4f6e
Merge pull request #264 from QuantumPackage/dev-stable
Dev stable
2023-03-14 14:25:11 +01:00