Abdallah Ammar
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dee440747f
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devide BH jast coeff by 2 direct
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2024-08-04 11:58:19 +02:00 |
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Abdallah Ammar
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b6b0ed5d22
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WORKING ON DEBUG CUDA-INTEG
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2024-08-01 10:05:47 +02:00 |
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eginer
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31028f8979
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fixed some weird dependencies in TC, introduced an AO cholesky 2e function
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2024-07-16 17:44:48 +02:00 |
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AbdAmmar
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0c9245d1b3
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Merge pull request #37 from QuantumPackage/dev-stable
Dev stable
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2024-06-26 08:27:56 +02:00 |
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09d9a814d2
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Added stop in (T)
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2024-05-27 11:38:57 +02:00 |
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Abdallah Ammar
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6e2f28b97f
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COLLAPSE(4) -> COLLAPSE(3)
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2024-05-11 10:27:03 +02:00 |
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eginer
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812e75982b
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minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
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2024-05-10 17:23:51 +02:00 |
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eginer
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2af293fd29
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minor modifs in BH jastrows
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2024-05-08 17:38:54 +02:00 |
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AbdAmmar
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a2f03ffe94
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Merge branch 'dev-stable' into dev-stable
continuous-integration/drone/push Build is failing
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2024-05-07 01:59:26 +02:00 |
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Abdallah Ammar
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2a8b9e544b
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working on aos debug
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2024-05-07 01:56:14 +02:00 |
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b14325fef4
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Introducing qmckl
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2024-05-06 18:21:58 +02:00 |
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Abdallah Ammar
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bd8d45b99b
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FIXED BUG IN OPTIM J_BH
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2024-05-02 17:18:45 +02:00 |
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Abdallah Ammar
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c50018e8bd
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TC SPRING CLEANING: BEGINNING
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2024-05-01 20:25:01 +02:00 |
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AbdAmmar
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88e0b5fc74
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Merge branch 'dev-stable' into dev-stable
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2024-05-01 18:54:03 +02:00 |
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AbdAmmar
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1a36d974b0
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saving lcpq-ampere
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2024-04-07 00:43:44 +02:00 |
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AbdAmmar
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002aff90f5
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working on mem reduction
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2024-04-07 00:43:44 +02:00 |
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AbdAmmar
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f8bff47122
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added loops
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2024-04-07 00:43:44 +02:00 |
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AbdAmmar
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83ed57312d
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few modif in ao tc integ
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2024-03-19 17:23:41 +01:00 |
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0a8d57abd9
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Accelerated BH Jastrow
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2024-03-15 18:19:00 +01:00 |
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AbdAmmar
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d405aea957
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few mom opt
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2024-03-11 10:21:59 +01:00 |
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AbdAmmar
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6fa207a9fb
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Boys & Handy Jastrow: OK
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2024-02-16 16:45:54 +01:00 |
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Abdallah Ammar
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9dc8c0653d
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added Boys & Handy's Jastrow
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2024-02-15 20:37:56 +01:00 |
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AbdAmmar
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da2ee20723
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added 1e-term to Mu_Nu
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2024-02-04 19:56:23 +01:00 |
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AbdAmmar
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c9caec5f7e
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added Mu_Nu Jastrow
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2024-02-04 13:22:26 +01:00 |
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AbdAmmar
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9e1b2f35d3
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added Charge_Harmonizer for numerical integrals
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2024-02-01 08:57:07 +01:00 |
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AbdAmmar
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cc334b34b7
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opt in 1e-Jast & fixed bug in pseudo_inv
continuous-integration/drone/push Build is failing
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2024-01-26 19:50:18 +01:00 |
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AbdAmmar
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3cab869c2d
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optim in 1e-Jastrow
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2024-01-25 22:12:26 +01:00 |
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AbdAmmar
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9b2ba694d9
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Improved AosxAos representations of 1e-Jastrow
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2024-01-24 19:25:17 +01:00 |
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AbdAmmar
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bb8dd171b8
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Charge_Harmonizer_AO: OK
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2024-01-23 13:25:16 +01:00 |
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AbdAmmar
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ba73d91fd3
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AOs deb
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2024-01-18 12:10:49 +01:00 |
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AbdAmmar
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8534b5c104
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fixed bug for env_type = None
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2024-01-17 19:23:24 +01:00 |
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Abdallah Ammar
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35a773ef7e
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j1e + j2e added properly
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2024-01-17 11:10:28 +01:00 |
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AbdAmmar
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bab59335f3
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debuging 1e-Jastrow
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2024-01-17 06:11:06 +01:00 |
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AbdAmmar
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3dd43d5bba
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fit of j1e in AO basis looks very different
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2024-01-17 01:59:15 +01:00 |
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AbdAmmar
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430606a617
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added fit 1e-Jastrow on AOs
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2024-01-16 23:10:44 +01:00 |
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AbdAmmar
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7bcc963a32
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homogenisation avec qmch=chem
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2024-01-16 19:07:20 +01:00 |
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AbdAmmar
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da7edff3b7
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added README for Jastrow
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2024-01-16 00:02:25 +01:00 |
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AbdAmmar
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c3c65927ca
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added charge-harmonizer one-body Jastrow
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2024-01-15 23:35:26 +01:00 |
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AbdAmmar
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fbcd70db2c
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hamiltonian -> jastrow
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2024-01-15 19:02:05 +01:00 |
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AbdAmmar
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b4ba0eda6f
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new keywords for Jastrow
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2024-01-15 12:05:26 +01:00 |
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AbdAmmar
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ef60141fbf
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new keywords for Jastrow
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2024-01-15 12:02:38 +01:00 |
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AbdAmmar
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bc1957c45a
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print angles for tc-scf
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2023-12-28 17:14:12 +01:00 |
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AbdAmmar
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a6c26a75e9
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Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
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2023-12-23 09:26:29 +01:00 |
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bcdc172aec
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-11-10 14:34:25 +01:00 |
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b95c8142a5
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Moved many modules in plugins/local for quicker installation
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2023-11-07 10:27:34 +01:00 |
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