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f1b681b90a
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commit b4 removing LZ routines
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2020-03-16 22:08:04 +01:00 |
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642a217564
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restricted formalism
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2020-03-15 22:37:40 +01:00 |
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3502e5729e
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workin on restricted
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2020-03-15 16:29:43 +01:00 |
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f8bdfb1ceb
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R and U density matrices
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2020-03-15 14:33:53 +01:00 |
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6cff7ad77a
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starting modifying code for clotilde
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2020-03-15 08:23:01 +01:00 |
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0be0d5d8c3
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revive eDFT code
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2020-03-14 23:00:44 +01:00 |
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6b7ebf8158
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clean up ACFDT
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2020-03-13 10:25:20 +01:00 |
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150b669953
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check BSE
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2020-03-13 09:49:08 +01:00 |
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24a6cfab90
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moar clean up
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2020-03-13 09:18:18 +01:00 |
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fc73914faa
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graphical GW
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2020-03-12 15:04:16 +01:00 |
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c8855d8aed
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more clean up
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2020-03-11 17:55:42 +01:00 |
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63e6be3b2c
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BSE clean up
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2020-03-11 16:41:20 +01:00 |
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08d97376f2
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ppRPA orlando orthogonalization
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2020-03-07 08:58:50 +01:00 |
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c71ccda4df
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experimenting with QP_roots
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2020-02-12 21:44:35 +01:00 |
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b09cff2ff7
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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af17fb153f
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RPAx
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2020-01-28 09:00:11 +01:00 |
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395da84680
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clean up
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2020-01-25 15:49:09 +01:00 |
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9e3c3f9c89
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eta in linear response
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2020-01-23 21:22:41 +01:00 |
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76aa00962d
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nS
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2020-01-22 09:20:18 +01:00 |
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31a159f47a
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examples
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2020-01-17 17:35:40 +01:00 |
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22d83c824f
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new files
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2020-01-17 15:31:38 +01:00 |
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1d9eb104a6
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clean up
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2020-01-17 13:45:02 +01:00 |
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e01a34d6ba
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RPAx AC vs Tr
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2020-01-16 23:13:47 +01:00 |
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8dfd69db80
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exchange kernel
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2020-01-16 21:39:00 +01:00 |
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4607acc649
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clean up
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2020-01-15 22:29:43 +01:00 |
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4f37593b5e
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bug fix
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2020-01-15 09:52:37 +01:00 |
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43a4ed34c2
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looking for a bug
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2020-01-14 22:56:20 +01:00 |
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c2ac210e4c
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create BSE standalone routine
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2020-01-14 21:27:34 +01:00 |
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3ebcd29b19
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GW AC
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2020-01-14 16:36:11 +01:00 |
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51016fd5c1
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clean up + AC
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2020-01-14 14:44:01 +01:00 |
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c6ec8f91e9
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RPA and ACRPA
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2020-01-13 23:08:03 +01:00 |
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3246143355
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Ec AC
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2020-01-08 10:17:19 +01:00 |
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1acf76b156
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remove ERI copy in qsGW
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2019-10-30 10:31:05 +01:00 |
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72abe8a4f6
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bug
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2019-10-28 16:34:09 +01:00 |
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fb4251e419
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COHSEX done and debugged
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2019-10-24 08:07:31 +02:00 |
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8c2b2f5e86
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spinorb Tmatrix
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2019-10-23 08:22:36 +02:00 |
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877f78f1a5
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T-matrix in spinorbitals
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2019-10-22 23:03:01 +02:00 |
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c22278f497
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singlet and triplet G0T0
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2019-10-20 08:18:58 +02:00 |
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8e07edaae0
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G0T0 bug and clean up
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2019-10-18 23:16:37 +02:00 |
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6ca20e2ea3
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T matrix *might* be working
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2019-10-17 22:07:41 +02:00 |
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6e3abd8927
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starting G0T0
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2019-10-16 18:14:47 +02:00 |
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3c848e9244
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ppRPA done
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2019-10-15 23:20:43 +02:00 |
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0c6f1ee7d5
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ppRPA done
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2019-10-15 23:13:00 +02:00 |
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f8a9321cf0
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pp-RPA starting to be OK
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2019-10-15 17:56:27 +02:00 |
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b3f376a81b
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debug ppRPA
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2019-10-07 22:31:45 +02:00 |
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a5047e9b1a
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T-matrix self-energy
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2019-10-06 22:35:36 +02:00 |
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6ca04d4b44
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pp-RPA
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2019-10-06 20:08:38 +02:00 |
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9926f50ef4
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new keyword for ppRPA
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2019-10-05 23:32:17 +02:00 |
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883a07db16
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huckel guess and ppRPA
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2019-10-05 22:06:25 +02:00 |
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55f7bffd76
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fix bug in evGW for BSE Ec
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2019-10-01 14:53:36 +02:00 |
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bf43db038e
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done
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2019-09-26 22:46:32 +02:00 |
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5871d6fad3
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stupid big in qsGW BSE
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2019-09-26 21:43:06 +02:00 |
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d9efdc53bf
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stupid big in qsGW BSE
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2019-09-26 21:36:46 +02:00 |
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bc834c0466
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scan diatomics
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2019-09-23 18:36:55 +02:00 |
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ff82232fe5
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fix bug in printing qsGW energy after BSE
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2019-09-23 13:31:01 +02:00 |
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6b052421a8
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script for scan
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2019-09-22 22:22:52 +02:00 |
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8dbd12ecac
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eta parameter
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2019-09-22 21:15:53 +02:00 |
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153fe069aa
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qsGW fix bug
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2019-09-21 08:53:29 +02:00 |
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b7475c58cf
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huckel guess
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2019-09-20 22:28:01 +02:00 |
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5ab11e50bb
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non-canonical CCSD
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2019-09-11 14:47:18 +02:00 |
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4d6e969a54
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ECMD
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2019-07-15 12:07:54 +02:00 |
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2feb62101d
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GW correction
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2019-07-09 23:09:32 +02:00 |
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ba070b3484
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GW correction
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2019-07-09 17:25:21 +02:00 |
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c477b848ac
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basis correction
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2019-07-09 16:17:10 +02:00 |
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b18613c763
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TDHF Ec
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2019-05-23 09:53:23 +02:00 |
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bfe2f78b66
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add lib directory
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2019-05-08 09:10:46 +02:00 |
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b05d50eaa6
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correcting bug in MOM
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2019-05-08 09:06:14 +02:00 |
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bd44ad4ffb
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correcting bug in read_integrals
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2019-05-08 08:59:26 +02:00 |
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ad3d77cda6
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adding files
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2019-05-07 22:57:57 +02:00 |
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ce7d0118ab
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sph ready
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2019-05-07 22:55:36 +02:00 |
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f345b8e2be
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BSE Ec
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2019-05-04 17:13:50 +02:00 |
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634e0ecf09
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fix bug in GF3
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2019-04-29 09:54:36 +02:00 |
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a963b22293
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debugging
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2019-04-29 09:43:33 +02:00 |
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dd2ee22779
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time QuAcK
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2019-04-24 18:00:54 +02:00 |
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a03e011301
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sph ready
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2019-04-24 15:33:04 +02:00 |
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042d6ac8ff
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fix CC
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2019-04-19 10:31:14 +02:00 |
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deb5144161
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sph int
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2019-04-18 23:22:23 +02:00 |
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31e3707ce6
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Sph
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2019-04-02 22:58:24 +02:00 |
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8ad895ad85
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cleanup excitation_energy
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2019-04-02 09:59:30 +02:00 |
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8a8e4a939c
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excitation energy
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2019-04-01 16:32:55 +02:00 |
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881220a97f
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fix DIIS in GW
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2019-04-01 15:53:39 +02:00 |
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d27591b14c
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IntPak read geom fixed
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2019-03-31 22:28:04 +02:00 |
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599182f5e5
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UHF is working
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2019-03-19 11:21:34 +01:00 |
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fdba3ff0ee
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cleanup
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2019-03-19 10:13:18 +01:00 |
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6b594c3585
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clean up
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2019-03-19 09:49:38 +01:00 |
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60269ea3ce
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UHF code
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2019-03-19 09:30:14 +01:00 |
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cf996baa88
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dft
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2019-03-17 15:38:39 +01:00 |
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45bdb1354b
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GW fixed
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2019-03-17 12:33:09 +01:00 |
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154b395af2
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MP3 is working
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2019-03-17 10:27:06 +01:00 |
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60ffffcb6b
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options for CC
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2019-03-16 22:40:54 +01:00 |
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c4578a902e
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CCSD(T) is working
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2019-03-16 21:41:03 +01:00 |
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bc8d86eeaa
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CCSD is working
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2019-03-16 21:16:19 +01:00 |
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b41fbba515
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CCD is working
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2019-03-16 14:09:42 +01:00 |
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99acd24d99
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CCSD(T) coded up
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2019-03-16 09:06:00 +01:00 |
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12d5e8ffd3
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CCSD under progress
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2019-03-15 23:18:41 +01:00 |
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9053823050
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CCSD under progress
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2019-03-15 21:47:34 +01:00 |
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51920c0ada
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CCD coded
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2019-03-15 09:58:53 +01:00 |
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3059085d57
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MCQC under serious work
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2019-03-13 16:15:53 +01:00 |
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355e5026d9
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AOtoMO OOOOOO
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2019-03-13 15:02:16 +01:00 |
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a3b5d63ca2
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Fixing IntPak
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2019-03-13 11:34:51 +01:00 |
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f4329480ba
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merging quack with eDFT
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2019-03-13 11:07:31 +01:00 |
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7b1b833264
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option file for integrals
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2019-03-13 10:43:13 +01:00 |
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e87ac4a88e
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cleanup done
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2019-03-13 10:14:03 +01:00 |
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86964672d7
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inital commit for quack
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2019-02-07 22:49:12 +01:00 |
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