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c80ebe27b8
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Introducing Cholesky-decomposed SCF
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2023-04-28 11:39:53 +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
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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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eginer
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d3b76e5957
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changed h_p to h
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2023-04-25 15:54:13 +02:00 |
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64bfddbb00
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Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
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2023-04-24 10:48:21 +02:00 |
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67902d4377
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Removed print_e_conv: should be replaced by python script
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2023-04-24 01:36:49 +02:00 |
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54a88fe4ca
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Added JSON to fci_tc_bi
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2023-04-24 01:32:05 +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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dd5291d90d
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Added exc_energy_error.py
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2023-04-24 01:01:31 +02:00 |
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5fb6ed0180
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Added JSON in FCI
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2023-04-24 00:50:07 +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
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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
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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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528bf20e1e
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Cleaning useless function
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2023-04-21 18:10:08 +02:00 |
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5039bb674d
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Fixed need for JSON
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2023-04-21 18:08:54 +02:00 |
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551f664166
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Merge branch 'io' into dev-stable
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2023-04-21 15:45:32 +02:00 |
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a1debf8102
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-21 15:15:40 +02:00 |
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94662d3da0
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Introduced JSON
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2023-04-21 15:11:50 +02:00 |
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20d057b7d1
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unecessary parameter
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2023-04-21 13:44:51 +02:00 |
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f228b0a3a4
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missing program
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2023-04-21 13:43:49 +02:00 |
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fc24491dbc
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Merge branch 'master' into dev-stable
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2023-04-21 13:09:34 +02:00 |
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750ec9ca00
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Fix f77zmq
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2023-04-19 09:31:36 +02:00 |
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6b4bf5b601
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Raise error
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2023-04-18 14:41:08 +02:00 |
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b71888f459
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add mo optimization
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2023-04-18 13:56:30 +02:00 |
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d6f7ec60f8
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add mo localization
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2023-04-18 13:22:46 +02:00 |
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c687569bf4
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create utils trust region
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2023-04-18 13:01:25 +02:00 |
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0325e59ebe
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remove old utils_trust_region
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2023-04-18 11:22:04 +02:00 |
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79c9d91d19
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missing script ccsd
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2023-04-18 11:20:36 +02:00 |
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5b6ecfa564
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Improve thread-safety
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2023-04-17 17:03:16 +02:00 |
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44d8672974
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OMP Critial around format_w_error
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2023-04-17 16:24:07 +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
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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
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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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f475446d9d
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Improved qp command
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2023-04-14 16:35:06 +02:00 |
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9c2fee6e1c
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Improve extract_data
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2023-04-14 12:39:17 +02:00 |
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Emmanuel Giner
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8a43a2ab27
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Merge pull request #271 from QuantumPackage/dev-stable-tc-scf
continuous-integration/drone/push Build was killed
canged h_p to h
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2023-04-14 11:16:08 +02:00 |
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eginer
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3d1c307008
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canged h_p to h
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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
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2023-04-13 19:41:04 +02:00 |
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