Loris Burth
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26aab74724
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more CAP data and adapted reading routines for use of a working dir
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2025-04-22 11:21:49 +02:00 |
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Loris Burth
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4fe5be29bf
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Added cap data and integrals for C2H2 and CO2
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2025-04-22 10:52:14 +02:00 |
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921902962b
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trying a sanity check
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2025-04-21 14:56:27 +02:00 |
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c3d222ee26
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saving work in ghf
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2025-04-17 15:03:45 +02:00 |
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Loris Burth
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c8ff6507ab
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rm debug print
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2025-04-17 14:44:44 +02:00 |
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Loris Burth
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abb499d779
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datatype fixed for trace
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2025-04-17 14:41:43 +02:00 |
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Loris Burth
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248bd930e3
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debugging
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2025-04-17 14:00:33 +02:00 |
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Loris Burth
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f84da77244
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bug fixes and rm error in linear solve
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2025-04-17 09:56:12 +02:00 |
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Loris Burth
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cdc1c25351
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first qsGW version + cleaner data allocation to avoid warnings
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2025-04-16 17:54:18 +02:00 |
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Loris Burth
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f7df08e82d
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small print changes
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2025-04-16 14:48:50 +02:00 |
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Loris Burth
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87213574bd
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some print changes
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2025-04-16 13:29:01 +02:00 |
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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
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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
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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
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removed unnecessary sort
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2025-04-02 20:00:56 +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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