eginer
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4e1191c536
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-06-29 18:32:27 +02:00 |
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Emmanuel Giner LCT
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d4b0312414
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removed UGLY NON ASCII CHARACTERS
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2023-06-29 18:31:48 +02:00 |
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eginer
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c3d257c7ac
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added routines to rotate orbitals without touching core orbitals
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2023-06-22 11:58:32 +02:00 |
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eginer
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55fed4b487
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-06-18 20:29:21 +02:00 |
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eginer
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71f6163c40
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added some comments for normal ordering old
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2023-06-18 20:28:48 +02:00 |
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09c2b420c9
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Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-06-15 09:24:48 +02:00 |
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Abdallah Ammar
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374a88bc62
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normal ordering with DGEMM: OK
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2023-06-08 15:51:52 +02:00 |
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Abdallah Ammar
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aafca191f1
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normal ordering: aaa-DGEMM OK
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2023-06-05 20:59:34 +02:00 |
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Abdallah Ammar
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b0da0ac04d
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normal ordering: aab-DGEMM OK
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2023-06-05 16:08:46 +02:00 |
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Abdallah Ammar
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3a5dd05d7e
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NO: working on AAB contractions
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2023-06-05 15:13:18 +02:00 |
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Abdallah Ammar
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4712836349
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normal ordering: aba-DGEMM OK
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2023-06-05 11:17:08 +02:00 |
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Abdallah Ammar
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b48e6b269d
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start optim normal ordering
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2023-06-05 01:33:55 +02:00 |
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Emmanuel Giner
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592a60b94b
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Merge pull request #289 from QuantumPackage/dev-stable
continuous-integration/drone/push Build is failing
Improve 5idx
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2023-06-04 13:12:47 +02:00 |
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Abdallah Ammar
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501b9d6487
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minor modifs
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2023-06-04 09:58:29 +02:00 |
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Abdallah Ammar
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a791a28523
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working on memory footprint
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2023-06-04 09:19:34 +02:00 |
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Abdallah Ammar
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072bea8041
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Improve 4idx
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2023-06-03 22:12:30 +02:00 |
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Abdallah Ammar
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381c98c3ca
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-06-02 20:55:54 +02:00 |
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Abdallah Ammar
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cab3b12b9b
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minor modif in names
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2023-06-02 20:55:51 +02:00 |
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AbdAmmar
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9500fb03a9
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Merge pull request #18 from QuantumPackage/dev-stable
Improve 5idx
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2023-06-02 20:50:44 +02:00 |
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4cc8dae420
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Improve 5idx
continuous-integration/drone/push Build is failing
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2023-06-02 20:32:31 +02:00 |
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Abdallah Ammar
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6a7c33aa39
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/tc_utils.irp.f
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2023-06-02 20:31:34 +02:00 |
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AbdAmmar
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bf1ee8f8fa
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Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
continuous-integration/drone/push Build is failing
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2023-06-02 20:28:12 +02:00 |
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Abdallah Ammar
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c1aa154b45
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-06-02 20:19:31 +02:00 |
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Abdallah Ammar
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107cc3f2fb
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fixed bug in TC-VAR
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2023-06-02 20:19:25 +02:00 |
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Abdallah Ammar
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061b26767b
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/normal_ordered.irp.f
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2023-05-27 22:35:56 +02:00 |
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Abdallah Ammar
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b8bfab1d7c
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start working on NO
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2023-05-27 22:34:40 +02:00 |
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Abdallah Ammar
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86b4845412
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IO TC normal ordering added
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2023-05-26 08:10:18 +02:00 |
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eginer
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fd051ae020
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some cleaning in slow and no slow tc routines
continuous-integration/drone/push Build is failing
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2023-05-22 18:39:48 +02:00 |
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eginer
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daf8b1c3dc
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renaming the routines in tc slater rules in _slow when they are naively built
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2023-05-22 18:17:17 +02:00 |
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eginer
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1d5ff0df66
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added the possibility to select 3idx, 4-idx and 5idx
continuous-integration/drone/push Build is failing
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2023-05-22 11:52:16 +02:00 |
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AbdAmmar
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15dcd3d18f
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Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
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2023-05-19 11:37:55 +02:00 |
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eginer
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5240c6e1cb
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added comments in normal_ordered.irp.
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2023-05-19 11:33:39 +02:00 |
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Abdallah Ammar
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8cefe6eb44
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save tc coef
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2023-05-13 12:18:36 +02:00 |
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Abdallah Ammar
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30649c50af
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
Conflicts:
scripts/qp_extract_cipsi_data.py
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2023-05-12 19:51:04 +02:00 |
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01b70ffb17
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Removed penalty method from TCSCF: problem with normal ordering
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2023-05-11 22:45:18 +02:00 |
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eginer
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2c1812e5ca
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fixed extrpolation energy in fci_tc_bi
continuous-integration/drone/push Build is failing
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2023-05-11 10:42:12 +02:00 |
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Abdallah Ammar
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cde3ea6fc1
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fixed conf
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2023-05-06 20:42:39 +02:00 |
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AbdAmmar
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17566b8403
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Merge pull request #13 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-05-06 20:29:11 +02:00 |
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AbdAmmar
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868d5a162b
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jast 201 added
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2023-05-06 18:25:06 +02:00 |
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AbdAmmar
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f4aec2957d
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norm modif in print_tc_wf
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2023-05-02 21:47:29 +02:00 |
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eginer
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24ec7f4847
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
continuous-integration/drone/push Build is failing
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2023-05-02 10:48:09 +02:00 |
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eginer
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989affabb8
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added some testing PT2 TC programs
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2023-05-02 10:47:56 +02:00 |
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eginer
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0405a71572
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added pt2_tc and pt2_tc_cisd
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2023-05-01 14:00:04 +02:00 |
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Abdallah Ammar
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e25436de8d
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minor modif
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2023-05-01 09:15:58 +02:00 |
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918839fbf6
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Added JSON in FCI_TC
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2023-04-24 01:22:24 +02:00 |
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Abdallah Ammar
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16a17f021a
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fixed inout problem
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2023-04-16 19:47:00 +02:00 |
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Abdallah Ammar
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e4664975e1
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fixed bug in tc_bi_ortho
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2023-04-15 00:59:22 +02:00 |
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Abdallah Ammar
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948f839952
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print correctly after diag
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2023-04-13 13:22:04 +02:00 |
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Abdallah Ammar
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b1df3d6d03
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save l/r coef after diag
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2023-04-13 13:03:10 +02:00 |
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AbdAmmar
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31178523fc
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Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 23:13:21 +02:00 |
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