Emmanuel Giner
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80580c3932
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Merge pull request #216 from AbdAmmar/master
continuous-integration/drone/push Build is failing
Details
Merge pull request #2 from QuantumPackage/dev-tc
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2022-10-24 11:51:02 +02:00 |
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AbdAmmar
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7e5a4c21d7
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Merge pull request #2 from QuantumPackage/dev-tc
Dev tc
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2022-10-24 11:29:25 +02:00 |
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eginer
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7f653b9eee
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added non_hermit_dav
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2022-10-24 11:23:57 +02:00 |
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eginer
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4b715bfcd9
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added iterations_tc
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2022-10-24 11:14:52 +02:00 |
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eginer
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af2ba9fa38
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added cipsi_tc_bi_ortho
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2022-10-24 11:14:19 +02:00 |
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eginer
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8a5026af68
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added davidson_keywords
continuous-integration/drone/push Build is failing
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2022-10-23 20:51:33 +02:00 |
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eginer
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c619b30fe5
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added cosgtos_ao_int
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2022-10-23 20:50:14 +02:00 |
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eginer
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97c6afda39
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changed the davidson non sym keyword
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2022-10-22 23:00:06 +02:00 |
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eginer
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7d05268ec8
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it woooorks
continuous-integration/drone/push Build is failing
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2022-10-22 20:47:55 +02:00 |
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eginer
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b01b7d4d55
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minor assert fixed
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2022-10-22 19:51:56 +02:00 |
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eginer
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aa55f7de28
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it compiles !
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2022-10-22 19:09:22 +02:00 |
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eginer
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fdc5b7a467
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merging
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2022-10-22 18:08:56 +02:00 |
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Emmanuel Giner
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d3ccc404c4
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Merge pull request #215 from AbdAmmar/master
continuous-integration/drone/push Build is failing
Details
Merging with Abdallah for new jastrow
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2022-10-22 16:29:54 +02:00 |
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eginer
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d32b170fd3
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documentation
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2022-10-22 16:21:37 +02:00 |
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AbdAmmar
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fccf2fe438
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new jast added in QP
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2022-10-21 23:27:51 +02:00 |
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AbdAmmar
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813f2c3601
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Hij in bimo added
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2022-10-20 15:48:34 +02:00 |
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AbdAmmar
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ad01d2b2e4
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v0 of new Jast added
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2022-10-20 12:00:06 +02:00 |
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AbdAmmar
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b13a315cc1
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integrals over r2 tested
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2022-10-17 17:51:46 +02:00 |
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AbdAmmar
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dbbae1f990
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list2, list3, j1b, grad_j1, lapl_j1b ok
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2022-10-17 10:55:53 +02:00 |
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AbdAmmar
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4f0a0f68fc
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u grad u with j1b added
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2022-10-13 22:02:22 +02:00 |
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AbdAmmar
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fce9db0fce
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u^2 j1b^2 added
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2022-10-13 20:48:26 +02:00 |
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AbdAmmar
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b913277daa
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1st term of grad2 added
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2022-10-13 19:22:12 +02:00 |
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AbdAmmar
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7a4f732e15
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1st version of grad + lapl of Jmu_modif
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2022-10-12 11:24:09 +02:00 |
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AbdAmmar
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6513358da3
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merged with dev-tc
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2022-10-11 11:03:10 +02:00 |
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AbdAmmar
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2989703835
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Merge pull request #1 from QuantumPackage/dev-tc
Dev tc
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2022-10-11 10:05:45 +02:00 |
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eginer
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996c09d220
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beginning to work on new jastrow
continuous-integration/drone/push Build is failing
Details
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2022-10-10 18:20:33 +02:00 |
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eginer
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70516c8c05
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added fci_tc_bi
continuous-integration/drone/push Build is failing
Details
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2022-10-05 17:59:23 +02:00 |
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eginer
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ad0203c959
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added tc_keywords and three_body_ints
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2022-10-05 17:29:26 +02:00 |
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eginer
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57e592870c
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added tc_bi_ortho
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2022-10-05 17:01:27 +02:00 |
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eginer
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8c51af6c5a
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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eginer
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bdce53d8b1
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added many files and did a lot of documentation for bi-ortho scf
continuous-integration/drone/push Build is failing
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2022-10-05 00:05:22 +02:00 |
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eginer
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b3f425f57e
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Merge branch 'cleaning_dft' into dev-tc
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2022-10-03 14:31:30 +02:00 |
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eginer
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d09e3e7308
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minor modifs to merge
continuous-integration/drone/push Build is failing
Details
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2022-09-30 16:22:18 +02:00 |
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eginer
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7c1c761ea8
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Merge branch 'AbdAmmar-dev' into cleaning_dft
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2022-09-30 15:27:55 +02:00 |
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eginer
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49acd2e2bf
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merged with Abdallah
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2022-09-30 15:27:43 +02:00 |
 Anthony Scemama
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447807623f
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Merge pull request #210 from QuantumPackage/cleaning_dft
continuous-integration/drone/push Build is failing
Details
Cleaning dft
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2022-09-29 14:35:21 +02:00 |
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Anthony Scemama
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2a99a0709a
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Merge pull request #209 from QuantumPackage/dev
continuous-integration/drone/push Build is failing
Details
Dev
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2022-09-29 14:35:01 +02:00 |
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Abdallah Ammar
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445ad0221f
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Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
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2022-09-29 11:35:15 +02:00 |
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Abdallah Ammar
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7597fe9f5b
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prep tu git pull from olympe 2
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2022-09-29 11:34:40 +02:00 |
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AbdAmmar
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09116900af
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lr ok
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2022-09-29 11:31:35 +02:00 |
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Anthony Scemama
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34f996064e
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Doc in qp_set_frozen_core
continuous-integration/drone/push Build is failing
Details
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2022-09-26 18:42:06 +02:00 |
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eginer
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d08bb098c4
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set to 1.e-12 the threshold_nonsym_davidson by default
continuous-integration/drone/push Build is failing
Details
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2022-09-26 11:43:22 +02:00 |
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eginer
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8788e46049
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added test in dav_non_hermit dav
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2022-09-26 11:41:55 +02:00 |
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Anthony Scemama
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14211f5c53
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Merge branch 'master' into dev
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2022-09-15 18:12:42 +02:00 |
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Anthony Scemama
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71693637b6
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Fix normalization in qp_edit
continuous-integration/drone/push Build is failing
Details
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2022-09-15 18:12:27 +02:00 |
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Anthony Scemama
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1727f547f7
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Fix normalization in qp_edit
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2022-09-15 18:12:06 +02:00 |
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Anthony Scemama
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d4dc02363e
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Introducing slowly shells in basis
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2022-09-14 18:25:11 +02:00 |
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eginer
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78e7c0543a
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added new davidson threshold
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2022-09-12 21:19:32 +02:00 |
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AbdAmmar
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e1739ecd35
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dressing excited states: ok
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2022-09-09 10:22:59 +02:00 |
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AbdAmmar
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40cb9e6f35
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NEED dav ok
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2022-09-07 15:54:47 +02:00 |