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38998f07fb
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working on test
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2023-11-11 16:16:57 +01:00 |
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a528f819b1
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introducing test in HF routines
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2023-11-11 10:21:00 +01:00 |
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821265a7aa
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rename AOtoMO and MOtoAO
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2023-11-10 17:22:51 +01:00 |
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ddb2ccfb54
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fix ROHF
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2023-11-09 23:23:00 +01:00 |
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77a54456e9
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fix dipole bug in qsGW
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2023-11-09 17:38:30 +01:00 |
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94cc75309e
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AO <-> MO modifs
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2023-11-08 22:58:55 +01:00 |
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d04eb0950e
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working on qsGGW
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2023-11-08 15:44:06 +01:00 |
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7847710059
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GHF search
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2023-11-04 15:17:39 +01:00 |
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3b958f5610
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HF solution search
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2023-11-03 19:48:12 +01:00 |
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17ce993aa2
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RHF search
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2023-11-03 15:56:18 +01:00 |
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Pierre-Francois Loos
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a60aa8d8ee
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GMP3 and GG0F2
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2023-10-27 13:35:10 +02:00 |
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7e08e6abbd
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GMP2
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2023-10-26 22:24:22 +02:00 |
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16f7366e36
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cleaning GHF code
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2023-10-26 19:27:30 +02:00 |
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Pierre-Francois Loos
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5b8c0d542c
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post-GHF methods
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2023-10-26 18:00:16 +02:00 |
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Pierre-Francois Loos
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7578468081
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first draft of GHF code
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2023-10-26 14:01:15 +02:00 |
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e6e46c36a5
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GHF under progress
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2023-10-25 23:05:08 +02:00 |
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0b892dbe31
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restructuration QuAcK for restricted and unrestricted branches
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2023-10-25 21:38:20 +02:00 |
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Pierre-Francois Loos
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1084fcebea
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fix bug... maybe
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2023-10-24 17:03:41 +02:00 |
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Pierre-Francois Loos
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95a3715a3f
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fix UHF
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2023-10-24 14:39:02 +02:00 |
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99cbd0e95d
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ROHF not yet debugged
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2023-09-05 17:23:40 +02:00 |
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9e65d4a090
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cleaning prints and fix bug in regularization
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2023-08-01 21:32:57 +02:00 |
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e409b30699
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fix printing bug
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2023-07-30 22:14:28 +02:00 |
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76230b7990
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cleanup read_methods
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2023-07-29 09:28:22 +02:00 |
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6c4c526995
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cleanup QuAcK main module
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2023-07-29 09:24:55 +02:00 |
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53ac297aa0
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rename n_diis in max_diis in read_options
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2023-07-23 22:05:38 +02:00 |
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4de7d1882d
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fix bug in HF diis
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2023-07-23 22:03:42 +02:00 |
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eb59072a2c
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cleanup
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2023-07-23 18:03:15 +02:00 |
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f515261c88
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GT and GW modules
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2023-07-23 17:41:44 +02:00 |
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aa1d3c90bc
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module GF
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2023-07-23 11:58:18 +02:00 |
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ed08450661
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RPA module
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2023-07-23 11:16:42 +02:00 |
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d91f343713
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fix bug in CI module
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2023-07-23 10:40:39 +02:00 |
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f5f34d9668
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CI module
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2023-07-23 10:29:24 +02:00 |
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75f4839725
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create CC module
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2023-07-22 22:19:46 +02:00 |
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b5ccfb734a
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remove Vxc and SigX and rename routines in UGT
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2023-07-22 21:40:19 +02:00 |
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09e04f3f53
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bug in qsGW
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2023-07-22 11:49:06 +02:00 |
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b010c872fc
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remove COHSEX completely
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2023-07-21 22:54:53 +02:00 |
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d8678bfe4f
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fix bug in dBSE@GW
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2023-07-21 10:45:10 +02:00 |
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46ab457dc2
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remove evDyn and cleanup dBSE@GW
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2023-07-21 10:21:54 +02:00 |
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11794c6625
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ok with linear response
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2023-07-20 12:37:54 +02:00 |
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ac0b9336df
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clean up LR in GW mess
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2023-07-19 11:03:55 +02:00 |
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1b839647e3
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remove COHSEX and modify phLR in GW routines
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2023-07-18 15:00:16 +02:00 |
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a2c38aa03b
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remove COHSEX and modify phLR in GW routines
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2023-07-18 14:59:18 +02:00 |
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092a3f5e6d
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OK with LR in RPA routines
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2023-07-18 11:53:38 +02:00 |
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af6a2038d6
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fix bug in MP module
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2023-07-17 14:24:49 +02:00 |
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95807231fe
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add MP module
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2023-07-17 14:21:39 +02:00 |
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db1733088a
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renaming in HF and MP variables
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2023-07-17 13:51:52 +02:00 |
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2c7653b7bc
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add HF module
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2023-07-17 13:35:24 +02:00 |
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ae540679cd
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more renaming
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2023-07-12 23:16:37 +02:00 |
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75415d2427
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remove ADC
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2023-07-12 22:12:28 +02:00 |
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d207fb5173
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renaming LR routines and fix bug in Z GW
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2023-07-12 13:34:10 +02:00 |
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