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775cfa66d7
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Set default of distributed_davidson to false
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2024-09-26 19:27:44 +02:00 |
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05ae2f2405
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Improve mmap in davidson
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2024-09-26 19:26:16 +02:00 |
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0b3b62aec8
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Can't improve davidsion with storage
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2024-09-26 19:02:59 +02:00 |
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db29e0048a
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Working on compute_singles
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2024-09-26 16:21:04 +02:00 |
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4c4c65581a
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Improve mmap interface
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2024-09-25 11:11:55 +02:00 |
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360ac7b128
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Merge pull request #347 from antoine-marie/overlap
add maximum overlap method in hartree fock
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2024-09-20 16:09:11 +02:00 |
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Antoine Marie
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e9c900fe00
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add dgemm in max overlap
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2024-09-19 16:20:54 +02:00 |
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fed372d523
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Fix GPU interface
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2024-09-18 17:04:47 +02:00 |
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Antoine Marie
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b68fe9feb2
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add maximum overlap method in hartree fock
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2024-09-18 09:43:11 +02:00 |
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eginer
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9a284e7fcf
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fixed dependencies in jastrow and mu_of_r
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2024-09-09 12:23:18 +02:00 |
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eginer
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86cc1690e3
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fixed mu_of_r NEED
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2024-09-09 12:10:26 +02:00 |
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eginer
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316d81e8cf
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fixed termination bug in cholesky for small basis
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2024-09-09 11:49:19 +02:00 |
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eginer
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d9cd6e2b37
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-09-05 22:02:20 +02:00 |
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eginer
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1221d48395
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failure attempts in mu(r)
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2024-09-05 22:01:22 +02:00 |
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aa213eacf9
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fix transition numbering
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2024-09-05 11:00:01 +02:00 |
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AbdAmmar
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07c4db5ae0
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Merge pull request #40 from QuantumPackage/dev-stable
Fix state following when N_states_diag is too small
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2024-08-27 15:25:04 +02:00 |
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eginer
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65bef0b266
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new attempt of mu(r)
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2024-08-27 15:24:46 +02:00 |
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4d5467218d
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Fix state following when N_states_diag is too small
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2024-07-31 17:51:54 +02:00 |
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Abdallah Ammar
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eb236e0112
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-07-29 17:22:53 +02:00 |
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edf3a27534
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rank_max
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2024-07-29 16:15:48 +02:00 |
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eginer
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cb8bef2ecd
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added gradients of mu_mf
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2024-07-24 12:43:20 +02:00 |
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eginer
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a0140b9b0a
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added mu_of_r_mean_field.irp.f
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2024-07-24 12:20:16 +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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eginer
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6985d4d549
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the casscf does not work with mo optimization ...
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2024-07-12 18:25:17 +02:00 |
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eginer
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228796cff5
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split the mo_optimization into mo_optimizatio_utils and mo_optimization
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2024-07-12 17:41:15 +02:00 |
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eginer
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d7bf334fc0
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-07-12 16:20:12 +02:00 |
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eginer
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505d10084c
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Choleskization of the CASSCF
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2024-07-12 16:19:53 +02:00 |
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eginer
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56450ed043
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introduced functions mimicking the arrays
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2024-07-11 19:09:20 +02:00 |
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eginer
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31ec3ace05
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correct transformation of cholesky vectors on the NO basis
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2024-07-11 14:22:27 +02:00 |
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eginer
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d219dc1026
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beginning to put cholesky in CASSCF
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2024-07-11 13:57:28 +02:00 |
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6c275d54ef
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Fix intent
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2024-07-09 22:14:19 +02:00 |
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9ad69bb27d
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GPU accelerated CCSD
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2024-07-09 03:27:54 +02:00 |
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f09e91cb22
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Working on CCSD GPU
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2024-07-09 02:59:26 +02:00 |
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5b1e5f84e6
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Working on r2
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2024-07-04 14:52:09 +02:00 |
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a788426aa5
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Working on r2
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2024-07-04 12:01:16 +02:00 |
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7ceb8fdcca
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Finished r1
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2024-07-03 18:24:13 +02:00 |
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d686972988
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-07-03 16:13:17 +02:00 |
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2f8e7bd4f7
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Updated to read CHolesky MO integrals from TREXIO
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2024-07-03 15:32:38 +02:00 |
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cc09f8c61a
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Minor changes in Cholesky
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2024-07-03 14:52:20 +02:00 |
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6dfa8f8b32
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-07-03 14:50:14 +02:00 |
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92fe3a6f84
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Working on r1
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2024-07-02 18:36:19 +02:00 |
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447cdcd907
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Working on r1
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2024-07-02 17:22:41 +02:00 |
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2bead959d0
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Fxied GPU interface for gfortran
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2024-07-02 13:58:19 +02:00 |
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44a7729f65
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H_ finished in CCSD
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2024-07-01 19:00:27 +02:00 |
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d3c1994c64
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H_vv
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2024-07-01 18:04:48 +02:00 |
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860121d404
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H_oo on GPU
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2024-06-29 02:59:51 +02:00 |
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Abdallah Ammar
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73066b4ac5
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issue with linking with CUDA
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2024-06-29 01:16:48 +02:00 |
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b467bef6dd
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Forgot file
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2024-06-28 21:37:14 +02:00 |
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c7df9a72cc
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Fixing again actions
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2024-06-28 21:32:04 +02:00 |
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a5f4f0516e
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Fixing compile
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2024-06-28 17:40:01 +02:00 |
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