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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5eb3b69873
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mu(r) added
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2023-05-04 01:42:06 +02:00 |
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AbdAmmar
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19ed89754a
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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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2023-05-02 21:47:33 +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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Abdallah Ammar
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4b1d384fb9
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added Slater-type envelope
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2023-05-02 19:01:25 +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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AbdAmmar
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7d540b4eed
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Merge pull request #280 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
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2023-05-01 09:20:07 +02:00 |
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Abdallah Ammar
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b9b902caf5
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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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2023-05-01 09:17:43 +02:00 |
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Abdallah Ammar
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ff1314a94e
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fixed OpenMP bug in 3e terms
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2023-05-01 09:17:38 +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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AbdAmmar
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8b67dfbe76
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fixed bug in tc-env
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2023-04-28 10:21:58 +02:00 |
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AbdAmmar
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ff66fe8d26
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added OPENMP for all 3e PROVIDERS
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2023-04-27 18:03:30 +02:00 |
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AbdAmmar
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b2e65d010b
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added OPENMP for 3e terms
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2023-04-27 16:52:31 +02:00 |
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Emmanuel Giner
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aa97c943b6
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Merge pull request #279 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
fixed bug in TC integrals
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2023-04-26 10:05:53 +02:00 |
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AbdAmmar
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207e52d220
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fixed bug in TC integrals
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2023-04-26 08:52:06 +02:00 |
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AbdAmmar
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9d297795a4
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Merge pull request #278 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
added jast 104 & 105
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2023-04-23 21:15:14 +02:00 |
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AbdAmmar
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e1dc8b9ec3
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added jast 104 & 105
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2023-04-23 21:14:17 +02:00 |
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AbdAmmar
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6e0f9b9549
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Merge pull request #277 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
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2023-04-21 22:29:05 +02:00 |
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Abdallah Ammar
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195c7402cf
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DGEMM added and tested for Be(VDZ)
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2023-04-21 22:22:25 +02:00 |
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Abdallah Ammar
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333d8a551c
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v0 tc integ numericall with DGEMM
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2023-04-21 20:50:00 +02:00 |
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AbdAmmar
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53c20b430f
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Merge pull request #11 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-16 20:03:00 +02:00 |
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AbdAmmar
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127837d92b
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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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2023-04-16 20:02:49 +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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eea6758d26
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-04-16 19:27:22 +02:00 |
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Abdallah Ammar
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8a88bbb09d
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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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2023-04-16 03:43:32 +02:00 |
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Abdallah Ammar
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cc93d54f98
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extract in better format
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2023-04-16 03:43:28 +02:00 |
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AbdAmmar
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891248a0df
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Merge pull request #10 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
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2023-04-15 01:07:43 +02:00 |
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AbdAmmar
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fb99d995e1
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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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2023-04-15 01:07:29 +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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9c2fee6e1c
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Improve extract_data
continuous-integration/drone/push Build was killed
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2023-04-14 12:39:17 +02:00 |
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eginer
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3d1c307008
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canged h_p to h
continuous-integration/drone/push Build is failing
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2023-04-14 10:56:07 +02:00 |
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Abdallah Ammar
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ef34717378
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removed s2 penality
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2023-04-14 02:12:53 +02:00 |
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86ad99a753
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Fix qp_extract_cipsi_data.py
continuous-integration/drone/push Build is failing
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2023-04-13 19:41:04 +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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eginer
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79a7782681
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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 was killed
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2023-04-12 22:44:28 +02:00 |
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eginer
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e3aadcf06c
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last update on davidson S2
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2023-04-12 22:44:14 +02:00 |
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AbdAmmar
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ecfcc42320
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Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:36:10 +02:00 |
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Emmanuel Giner
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3f91ed0bc7
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-12 18:50:37 +02:00 |
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eginer
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378079e560
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-04-12 18:44:00 +02:00 |
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eginer
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5cfff229a1
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fixed bug in S2 for TC davidson
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2023-04-12 18:43:44 +02:00 |
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eginer
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6be57e3c01
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fixed bug in S2 for TC davidson
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2023-04-12 17:10:06 +02:00 |
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06be65745f
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Merge pull request #269 from QuantumPackage/dev-stable
continuous-integration/drone/push Build is failing
Dev stable
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2023-04-11 12:59:43 +02:00 |
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eginer
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accf8c28f6
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added h_p in davidson diagonalization hS2
continuous-integration/drone/push Build is failing
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2023-04-11 11:24:04 +02:00 |
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AbdAmmar
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1d4df02362
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/tc_bi_ortho.irp.f
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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2023-04-10 20:49:12 +02:00 |
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AbdAmmar
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16955745f4
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fixed conflict after TC S^2 merge
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2023-04-10 20:41:16 +02:00 |
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