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e39c90723a
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correct SCF loop in RHF
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2025-04-03 15:53:19 +02:00 |
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992c65b497
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restricted self energy done
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2025-04-03 15:50:31 +02:00 |
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bf35de22d7
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ok with pp self-energy
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2025-04-03 13:51:28 +02:00 |
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2053384ff3
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Merge branch 'master' of github.com:pfloos/QuAcK
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2025-04-02 16:28:49 +02:00 |
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0881c8f24c
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memory usage in GParquet
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2025-04-02 16:27:59 +02:00 |
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d2cf0cc7b0
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remove prints
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2025-04-02 16:19:32 +02:00 |
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56224b3600
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change print
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2025-04-02 16:17:00 +02:00 |
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54d88733df
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RHF GF2 self-energy
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2025-04-02 16:16:34 +02:00 |
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9c79ff2c5a
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Merge branch 'master' of github.com:pfloos/QuAcK
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2025-04-02 15:13:51 +02:00 |
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d024fb5db4
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open mp in ghf
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2025-04-02 15:13:47 +02:00 |
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2d651dd1cc
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diis options in parquet
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2025-04-02 14:40:00 +02:00 |
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99f26d72bf
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speedup phGLR and G_screened_int
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2025-04-02 11:35:33 +02:00 |
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d6b6e7ce63
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saving work
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2025-04-02 10:52:04 +02:00 |
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ecf657810b
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fix test
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2025-04-01 18:21:35 +02:00 |
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2b99b154c5
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more options in parquet
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2025-04-01 18:18:35 +02:00 |
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Pierre-Francois Loos
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abf82a3453
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working on parquet
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2025-04-01 13:51:37 +02:00 |
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2a0172e703
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modify script to create new routines
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2025-03-31 22:34:59 +02:00 |
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d1dd544b3e
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adding more variables (Ec,TDA)
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2025-03-31 22:19:07 +02:00 |
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a96e46bbc5
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more changes in print
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2025-03-31 22:03:00 +02:00 |
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337a672461
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proper printing routine for 1b parquet
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2025-03-31 21:31:59 +02:00 |
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cd54aab559
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correct unwanted changeé
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2025-03-31 16:21:52 +02:00 |
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014a6adcfe
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add renormalization factor
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2025-03-31 16:18:56 +02:00 |
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a45f109a96
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spin-orbital implementation of self-energy
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2025-03-31 15:56:05 +02:00 |
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1c279e528e
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small modifs in GParquet
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2025-03-27 22:25:49 +01:00 |
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Pierre-Francois Loos
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ea26528afc
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diis on Phis
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2025-03-27 11:14:13 +01:00 |
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b3178e8a08
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saving work
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2025-03-27 10:07:36 +01:00 |
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3ddb7802a3
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spin adaptation and refactoring done
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2025-03-27 09:58:01 +01:00 |
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9c923dfcb3
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Merge branch 'master' of github.com:pfloos/QuAcK
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2025-03-26 22:48:54 +01:00 |
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9a571c5b10
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saving work but still not debug
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2025-03-26 22:47:31 +01:00 |
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3c694d779a
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remove eomgw
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2025-03-26 21:14:56 +01:00 |
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65a84fcb5b
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remove unnecessary files
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2025-03-26 17:24:49 +01:00 |
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7e1ea324b7
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trying to fix tests
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2025-03-26 17:14:52 +01:00 |
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ae2fd5c9ab
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Merge branch 'master' of github.com:pfloos/QuAcK
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2025-03-26 16:19:33 +01:00 |
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b3859c7446
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saving work but not fully debugged yet
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2025-03-26 16:19:23 +01:00 |
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bf95acc34b
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include parquet method in UQuAcK
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2025-03-26 15:49:16 +01:00 |
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d9fa986edb
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spin orbital parquet converging !
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2025-03-26 11:00:33 +01:00 |
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767257d107
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spin orbital parquet converging !
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2025-03-26 10:52:23 +01:00 |
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0b56a1a94c
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Merge branch 'master' of github.com:pfloos/QuAcK
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2025-03-25 17:20:11 +01:00 |
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9d8b33dbea
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refactor in progress
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2025-03-25 17:20:02 +01:00 |
|
Pierre-Francois Loos
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e40af1b54e
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fix read of dipole integrals
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2025-03-25 14:54:23 +01:00 |
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Pierre-Francois Loos
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1e0ed28f67
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DIIS in parquet - working on it
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2025-03-25 10:31:17 +01:00 |
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86c42b7001
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ok with spin adaptation
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2025-03-24 23:24:59 +01:00 |
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e0fe498b51
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spin adaptation checked up to screened integrals, ie iteration 3
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2025-03-24 21:21:44 +01:00 |
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36685fcc73
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starting work on G Parquet
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2025-03-22 17:20:56 +01:00 |
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Pierre-Francois Loos
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45fc92b764
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time for GParquet
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2025-03-21 11:46:15 +01:00 |
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Pierre-Francois Loos
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ec676b7025
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convergence issue?
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2025-03-21 11:32:20 +01:00 |
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806343007a
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ok with build gamma
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2025-03-21 11:00:23 +01:00 |
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Pierre-Francois Loos
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5a8afe1739
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to be done -> rho vs Gam
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2025-03-21 10:04:17 +01:00 |
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Pierre-Francois Loos
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9b15b34e4a
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removing initial useless RPA
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2025-03-21 09:48:10 +01:00 |
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a0de15240f
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modifs in parquet for Antoine
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2025-03-20 22:29:07 +01:00 |
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