AbdAmmar
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923b0703bb
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Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
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2023-07-03 01:49:00 +02:00 |
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AbdAmmar
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b39daa53c4
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added keywords for r1 grid
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2023-07-02 21:49:25 +02:00 |
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AbdAmmar
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87b05b798b
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clean in PROVIDERS
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2023-07-02 15:29:21 +02:00 |
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AbdAmmar
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727c70c0fa
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\int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2)
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2023-07-02 00:19:17 +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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AbdAmmar
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bd8218a876
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DUMP for TCHint added
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2023-06-28 18:57:41 +02:00 |
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AbdAmmar
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6f0faaccdb
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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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2023-06-24 18:55:45 +02:00 |
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Abdallah Ammar
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b88437b6b3
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minor modif
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2023-06-24 18:54:32 +02:00 |
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AbdAmmar
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49066b2125
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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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2023-06-22 22:07:26 +02:00 |
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Abdallah Ammar
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3940eaeb78
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BI-AO --> BI-MO with DGEMM
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2023-06-22 22:04:57 +02:00 |
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Abdallah Ammar
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5a5071f248
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fixed bug in nucl_aos
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2023-06-22 18:26:52 +02:00 |
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AbdAmmar
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45f7d69e70
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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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2023-06-21 10:44:45 +02:00 |
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AbdAmmar
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466741259e
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minor modif in non-sym Dav
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2023-06-21 10:44:37 +02:00 |
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AbdAmmar
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fca309a5b2
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Merge pull request #19 from QuantumPackage/dev-stable
Dev stable
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2023-06-20 20:16:16 +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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373c463033
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Normal Ordering: Enhanced //
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2023-06-10 18:09:20 +02:00 |
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Abdallah Ammar
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93adc8d6c1
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no aaa //
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2023-06-10 11:57:28 +02:00 |
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Abdallah Ammar
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92a72a0968
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no aab //
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2023-06-10 11:38:41 +02:00 |
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Abdallah Ammar
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d9921922fc
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NO aba // ok
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2023-06-10 11:24:06 +02:00 |
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Abdallah Ammar
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6e31ca280d
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// in Norm_Ord
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2023-06-10 10:42:32 +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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