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8c7184fb77
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Speed up cache in integrals
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2025-02-06 11:50:11 +01:00 |
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4b9939e738
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Fix qp_exc_energy.py:195: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated
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2025-02-03 13:41:46 +01:00 |
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09f6d338e8
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provide all_mo_integrals
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2025-01-20 17:56:13 +01:00 |
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44bfee0c6b
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Restored print_energy
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2024-09-27 16:14:45 +02:00 |
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682c408ae9
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Set restore_symmetry and nullify to 10^-15
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2024-09-27 16:07:25 +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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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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2241096a64
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Trying to improve mmap performance
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2024-06-06 13:53:30 +02:00 |
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7a3379a43e
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bugfix davidson recontraction + update
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2024-03-27 16:56:05 +01:00 |
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57657cb163
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bugfix large N_det
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2024-03-26 15:22:20 +01:00 |
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54d836f029
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state following
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2024-03-26 11:31:04 +01:00 |
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eginer
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419ed79c49
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added transition two rdm
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2024-02-10 12:48:29 +01:00 |
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bce700526d
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Better behavior when DSYGV Failed
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2023-10-11 10:24:55 +02:00 |
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0242e9c376
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Changed formats E to ES
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2023-07-04 22:17:31 +02:00 |
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57955fc6bd
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Merge branch 'master' into dev-stable
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2023-06-15 13:31:25 +02:00 |
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34aa4f440f
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Merge branch 'master' into io
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2023-05-09 19:38:55 +02:00 |
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Abdallah Ammar
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cde3ea6fc1
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fixed conf
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2023-05-06 20:42:39 +02:00 |
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5e26befc1e
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Merge branch 'master' into dev-stable
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2023-05-04 11:56:22 +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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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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5b6ecfa564
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Improve thread-safety
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2023-04-17 17:03:16 +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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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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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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accf8c28f6
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added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +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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eginer
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042159a134
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added h_p in davidson diagonalization hS2
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2023-04-10 16:50:55 +02:00 |
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d3bb04ec8d
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Removed IO READ messages
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2023-03-21 15:41:29 +01:00 |
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Abdallah Ammar
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e2162d282d
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non_sym dress: comb
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2023-03-15 10:23:48 +01:00 |
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eginer
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5bd19df0bc
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added tc_bi_ortho
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2023-02-07 17:07:49 +01:00 |
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cef2ab8a91
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Accelerated PT2
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2022-03-08 11:24:17 +01:00 |
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27ef2ff39f
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Fix Davidson
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2022-02-04 15:01:08 +01:00 |
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d428b721b2
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FIxed bug in CSF
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2022-02-04 11:09:33 +01:00 |
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d84e3fa236
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Dressed davidson with CSF
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2022-01-28 20:16:01 +01:00 |
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Emmanuel Giner
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043543bc15
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merged the threshold_sav
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2021-12-17 18:32:35 +01:00 |
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4318b0a04b
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OpenMP nested merged
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2021-11-29 10:39:34 +01:00 |
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991c198220
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davidson with IRPF90 flags for multiple levels omp
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2021-11-19 22:53:05 +01:00 |
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Emmanuel Giner
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8a7d6444ab
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removed some stuffs to clean the CIPSI module
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2021-10-18 08:56:25 +02:00 |
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b3c2f3c204
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Basis in qp_convert_output_to_ezfio
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2021-06-25 00:11:57 +02:00 |
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66baf49ca6
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Davidson without diagonal option
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2021-06-18 12:45:41 +02:00 |
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3a71cf0dc6
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CSF-based davidson as an option0
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2021-06-16 09:49:53 +02:00 |
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54b01efc23
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Removed do_csf : Bug
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2021-06-07 16:02:42 +02:00 |
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e751901fa8
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Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic)
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2021-06-01 10:35:33 +02:00 |
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32e2afca90
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Using Intel IPP for sorting
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2021-05-31 01:49:34 +02:00 |
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ae5c8e381b
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Deactivated CSF in Davidson: bug in n_CSF
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2021-04-27 19:13:22 +02:00 |
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9b32fc67ac
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Fix gfortran10 problem #153
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2021-04-19 23:57:28 +02:00 |
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