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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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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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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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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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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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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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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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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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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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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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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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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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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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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
|
2019-02-07 22:49:12 +01:00 |
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