Loris Burth
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fcfcec6f43
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changed DIIS extrapolation
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2025-04-15 16:18:55 +02:00 |
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Loris Burth
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7e10d0a01d
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changed DIIS extrapolation
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2025-04-15 16:17:42 +02:00 |
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0873effb64
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Merge branch 'master' of github.com:pfloos/QuAcK
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2025-04-15 15:55:32 +02:00 |
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1d316f0fd2
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ok with pp self-energy, eh self-energy still giving crazy results
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2025-04-15 15:55:24 +02:00 |
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Loris Burth
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78dea2819a
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bug fix in complex evGW
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2025-04-15 15:05:22 +02:00 |
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lburth
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0130c68d4e
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typo fix
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2025-04-15 11:31:49 +02:00 |
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Loris Burth
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32c0efb45c
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fixed root search in complex evGW
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2025-04-15 10:57:03 +02:00 |
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Loris Burth
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d051302107
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complex linearized evGW@cRHF
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2025-04-15 10:20:26 +02:00 |
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ccc32dace0
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Update README.md
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2025-04-14 21:49:01 +02:00 |
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a4c422fe39
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Update README.md
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2025-04-14 21:48:20 +02:00 |
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500ad141f6
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Update README.md
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2025-04-14 21:46:28 +02:00 |
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acf65597ec
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Update README.md
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2025-04-14 21:45:08 +02:00 |
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9234df0e10
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Update README.md
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2025-04-14 21:42:49 +02:00 |
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Pierre-Francois Loos
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f4e5baa8dc
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Merge branch 'master' of github.com:pfloos/QuAcK
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2025-04-14 15:27:54 +02:00 |
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Pierre-Francois Loos
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ee8299a5f6
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clean up in AOtoMO
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2025-04-14 15:27:47 +02:00 |
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Loris Burth
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9f12b41723
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debugged g0f2
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2025-04-14 14:30:55 +02:00 |
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Loris Burth
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342d3712bb
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debugging g0f2
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2025-04-14 14:07:18 +02:00 |
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Loris Burth
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8c2effe214
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debugging
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2025-04-14 11:37:34 +02:00 |
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Loris Burth
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275de5f98e
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init plot complex greens function
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2025-04-14 11:30:00 +02:00 |
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Loris Burth
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0cc85b40b0
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plot self energy
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2025-04-07 13:51:39 +02:00 |
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095695ab6b
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trying to solve problem
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2025-04-05 17:29:13 +02:00 |
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Pierre-Francois Loos
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e1cddba6c3
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corrections in GParquet self-energy
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2025-04-04 09:54:02 +02:00 |
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Pierre-Francois Loos
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deee1061c9
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remove long lines
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2025-04-04 09:23:05 +02:00 |
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8213c47615
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DIIS in parquet 1b with more printing
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2025-04-03 22:19:01 +02:00 |
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a168d1be34
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diis for one-body part in RParquet
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2025-04-03 22:06:07 +02:00 |
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fff8fd71ec
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tracking memory usage in RParquet
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2025-04-03 21:47:28 +02:00 |
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Loris Burth
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8e057060e6
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fixed root real part in complex root search of G0W0
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2025-04-03 20:56:58 +02:00 |
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e967e12bfb
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improve convergence by removing silly reset to zero
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2025-04-03 18:11:24 +02:00 |
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c20aba0c5e
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fix
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2025-04-03 17:32:29 +02:00 |
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100357747b
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more openMP
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2025-04-03 17:26:35 +02:00 |
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8002e021fd
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modify print in parquet
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2025-04-03 17:23:28 +02:00 |
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Loris Burth
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99f26ceca3
|
Added root search for full complex RG0W0
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2025-04-03 17:13:49 +02:00 |
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Loris Burth
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6dbaa0c2d1
|
fully complex G0W0 consistent with real one
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2025-04-03 15:58:41 +02:00 |
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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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Loris Burth
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7d81113730
|
removed unnecessary sort
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2025-04-02 20:00:56 +02:00 |
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2053384ff3
|
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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lburth
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12a87a9f45
|
debugging
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2025-04-02 16:09:42 +02:00 |
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Loris Burth
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f3127f4300
|
debugging
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2025-04-02 16:05:15 +02:00 |
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Loris Burth
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9dfa4e6531
|
debugging
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2025-04-02 15:59:20 +02:00 |
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Loris Burth
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8a3c738135
|
avoid matmul nesting with large matrices
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2025-04-02 15:50:31 +02:00 |
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Loris Burth
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c879a461b6
|
debugging
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2025-04-02 15:42:39 +02:00 |
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Loris Burth
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3d3807dc34
|
small bug fix
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2025-04-02 15:34:49 +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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