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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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
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
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
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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f66ee4343a
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Fixed minor bugs
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2023-04-18 16:02:43 +02:00 |
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2bd1a07b6c
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Fix zcat
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2023-04-18 15:55:43 +02:00 |
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3632cb9c70
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Fix -lzmq
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2023-04-18 14:52:03 +02:00 |
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85ba1583d5
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Fix configure for Linux
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2023-04-18 14:45:44 +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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5e555a2696
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Update qpsh for Darwin
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2023-04-18 14:34:11 +02:00 |
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1cbb555220
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Added -std=legacy to gfortran files
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2023-04-18 14:26:09 +02:00 |
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87bb3da4ed
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Merge macmini:qp2 into macos
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2023-04-18 14:24:39 +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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538b6bf149
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introduce std=legacy flag
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2023-04-18 13:03:46 +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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d4a1e6e625
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Merge macmini:qp2 into macos
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2023-04-18 12:48:11 +02:00 |
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6a47bb309d
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Add python bash in bin
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2023-04-18 12:47:54 +02:00 |
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d64dfb3d59
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Python -> Python3
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2023-04-18 12:45:15 +02:00 |
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e920be4587
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python -> python3
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2023-04-18 12:43:31 +02:00 |
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7a6598f6dd
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Fix oom killer on MacOS
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2023-04-18 12:33:27 +02:00 |
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0db547ab4b
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Fix RSS on mac
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2023-04-18 12:22:04 +02:00 |
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fd1494482f
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Fix create_executables_list.sh on Darwin
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2023-04-18 11:37:26 +02:00 |
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b2a593dd2f
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Improved zcat
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2023-04-18 11:28:44 +02:00 |
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