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7643ef3c2f
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debug grad and code hessian in pccd
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2024-08-18 22:44:58 +02:00 |
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68826076cc
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implement energy and gradient in pCCD
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2024-08-18 16:00:46 +02:00 |
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42565f95f1
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implement 1RDM and 2RDM for pCCD
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2024-08-16 19:05:11 +02:00 |
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04c70f18d8
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minimal changes in many files
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2023-12-03 18:47:30 +01:00 |
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19fd073ab9
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fix bug in sort_ppRPA
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2023-11-29 16:20:53 +01:00 |
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ebd00ae525
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clean up print excitation energy
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2023-11-22 10:07:23 +01:00 |
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3318daf241
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plenty of CC for GHF reference
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2023-11-13 22:15:00 +01:00 |
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8a5e094278
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include test in many different things... work on progress
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2023-11-13 16:15:15 +01:00 |
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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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28e8b5c2cc
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remove ROpCCD
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2023-10-02 21:54:10 +02:00 |
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cf3b2cba58
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fix QP graph in GW
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2023-10-02 21:37:25 +02:00 |
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07208d9b68
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remove pCCDso
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2023-09-06 11:19:01 +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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0dfa3b0071
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clean up in RPA
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2023-07-31 16:01:12 +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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4576ee06c3
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rename LR routines
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2023-07-28 14:14:35 +02:00 |
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d738e335ba
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clean up
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2023-07-27 11:38:38 +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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e6d68ea534
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remove static_screening
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2023-07-20 22:09:12 +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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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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86ae96511b
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rename GW routines
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2023-07-04 10:51:03 +02:00 |
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e41097e8c2
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reversing loops in HF
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2022-12-10 09:03:28 +01:00 |
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c130e3a352
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fix bug in CCGW
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2022-12-06 09:15:32 +01:00 |
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b5499435ae
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numgrid install problem
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2022-10-20 16:20:59 +02:00 |
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37030fe797
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CCGW
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2022-10-13 21:20:37 +02:00 |
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f9497363b2
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CCGW
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2022-09-29 16:01:02 +02:00 |
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96621bd038
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adding routines for MBPT vs CC
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2022-09-28 16:09:09 +02:00 |
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69bab74d81
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EE-EOM-CCD
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2022-09-27 16:43:24 +02:00 |
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1f2f6634bb
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DIP- and DEA-EOM-CCD
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2022-09-27 14:07:31 +02:00 |
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68008e5738
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working on ppBSE@GT
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2022-09-09 21:48:50 +02:00 |
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3ecf94bbc9
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debugging BSE@GT
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2022-01-05 12:46:59 +01:00 |
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3dfc2c3526
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crossed ring CC and RPA working
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2021-11-10 14:47:26 +01:00 |
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cec0fe9205
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working on RPA third channel
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2021-11-10 09:42:30 +01:00 |
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ac5955ab27
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fix print in CCSD
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2021-11-06 14:36:54 +01:00 |
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724284fe0c
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FB
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2021-01-05 16:29:25 +01:00 |
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e793ceaeca
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BCCD start
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2021-01-05 15:51:52 +01:00 |
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469475ef5f
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DCD
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2020-12-04 13:26:08 +01:00 |
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5b4dd9982c
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fix bug in pCC
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2020-11-05 15:51:33 +01:00 |
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efaf67b649
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FC for CCD
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2020-10-19 14:20:35 +02:00 |
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7af5a35157
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bug in makefile debug
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2020-10-14 16:02:09 +02:00 |
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96254cd22d
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remove examples dir
|
2020-10-14 15:07:35 +02:00 |
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a5bd9c218b
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ninja
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2020-10-13 13:44:24 +02:00 |
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85fd543d1b
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clean up pCCD
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2020-10-08 17:19:48 +02:00 |
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c15ea00351
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CIS(D) sligntly faster
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2020-10-02 13:42:21 +02:00 |
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680f4cb0e2
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debugging sf
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2020-09-30 09:59:18 +02:00 |
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2a498658b3
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major modification for makefiles
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2020-09-30 00:10:57 +02:00 |
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