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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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Loris Burth
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cdf6f5ecf2
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WIP: Implement fully complex G0W0
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2025-03-31 17:49:25 +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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Loris Burth
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ebbd1df3cc
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print adapts
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2025-03-31 15:15:55 +02:00 |
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Loris Burth
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d080e7118f
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minor change
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2025-03-31 14:37:41 +02:00 |
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Loris Burth
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a5e799ca98
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bug fix
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2025-03-31 14:25:04 +02:00 |
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Loris Burth
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8502661ccf
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fixed sigma print
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2025-03-31 14:21:00 +02:00 |
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lburth
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e9bc343422
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minor change
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2025-03-31 13:33:30 +02:00 |
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Loris Burth
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45a372cf6b
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Debuggin complex G0F2
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2025-03-31 11:01:56 +02:00 |
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Loris Burth
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d742e16a6d
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cap integral added
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2025-03-28 10:58:05 +01:00 |
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lburth
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ceb3cbcfb0
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added precomputed cap integrals
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2025-03-28 10:41:52 +01:00 |
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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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Loris Burth
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88c835ae2a
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fixed buggy computation in root search of Z
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2025-03-27 18:13:08 +01:00 |
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Loris Burth
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68655f9c64
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bug fixed in complex G0F2 Root search
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2025-03-27 18:02:17 +01:00 |
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Loris Burth
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d49b293c36
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added linearization for complex G0F2, does not work yet
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2025-03-27 17:39:08 +01:00 |
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Loris Burth
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f4fd58f521
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Added CAP integral for aug-cc-pvtz+3s3p3d on N2X
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2025-03-27 15:47:55 +01:00 |
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Loris Burth
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4a1c2a8764
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removed debug print
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2025-03-27 15:43:41 +01:00 |
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Loris Burth
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931573740a
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fixed typo in routine name
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2025-03-27 15:39:50 +01:00 |
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Loris Burth
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8ceaecd4d7
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first buggy version of complex G0F2
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2025-03-27 15:35:13 +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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Loris Burth
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35c2864ea7
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free memory in PyDuck
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2025-03-27 10:59:07 +01:00 |
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Loris Burth
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a8d89aa933
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undid sign change
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2025-03-27 10:58:47 +01:00 |
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Loris Burth
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da65737cc0
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sign error in imaginary part of Z
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2025-03-27 10:34:26 +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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Loris Burth
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e2ad7d7bd2
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removed unnec print
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2025-03-26 19:33:09 +01:00 |
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Loris Burth
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6d878d7a65
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added complex aotomo routines
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2025-03-26 19:13:31 +01:00 |
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Loris Burth
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a7d94e8193
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added crhf options and methods
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2025-03-26 19:06:21 +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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Loris Burth
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d59278987e
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memory freeing
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2025-03-26 15:02:58 +01:00 |
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Loris Burth
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541181594d
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root search for cG0F2
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2025-03-26 12:32:36 +01:00 |
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Loris Burth
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ed7957600c
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Print functions and memory allocation for complex/real methods
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2025-03-26 11:01:02 +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 |
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Loris Burth
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13dd8937c1
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corrected N2X geom
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2025-03-25 16:24:06 +01:00 |
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Loris Burth
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a7e5bb1857
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bugs fixed complex G0F2
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2025-03-25 16:23:27 +01:00 |
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Loris Burth
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0ed01dc905
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added complex G0F2
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2025-03-25 15:36:04 +01:00 |
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