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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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847160ad09
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basis
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2020-01-17 13:57:03 +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
|
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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f3f8186387
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fix huckel guess
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2020-01-15 09:22:54 +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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d84cff37b2
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rename TDHF and co
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2020-01-14 19:53:52 +01:00 |
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c2b49b572e
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GW AC
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2020-01-14 16:36:28 +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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89ae51c659
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Ec AC
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2020-01-08 10:18:50 +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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870e4defaf
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debugging ppRPA
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2019-10-14 23:11:29 +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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349b5439dd
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scan
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2019-10-06 22:39:11 +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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923d1a8bd6
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pp-RPA
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2019-10-05 23:09:20 +02:00 |
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883a07db16
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huckel guess and ppRPA
|
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
|
done
|
2019-09-26 22:46:32 +02:00 |
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5871d6fad3
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stupid big in qsGW BSE
|
2019-09-26 21:43:06 +02:00 |
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d9efdc53bf
|
stupid big in qsGW BSE
|
2019-09-26 21:36:46 +02:00 |
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ff82232fe5
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fix bug in printing qsGW energy after BSE
|
2019-09-23 13:31:01 +02:00 |
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8dbd12ecac
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eta parameter
|
2019-09-22 21:15:53 +02:00 |
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b7475c58cf
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huckel guess
|
2019-09-20 22:28:01 +02:00 |
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42e74dcca8
|
non-canonical CC
|
2019-09-11 20:56:36 +02:00 |
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5ab11e50bb
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non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
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9793c23357
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COHSEX print
|
2019-07-15 14:22:32 +02:00 |
|
arjanberger10
|
60636580b9
|
COHSEX
|
2019-07-15 14:19:45 +02:00 |
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4d6e969a54
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ECMD
|
2019-07-15 12:07:54 +02:00 |
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ab7a4609b7
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GW correction
|
2019-07-09 23:10:22 +02:00 |
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2feb62101d
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GW correction
|
2019-07-09 23:09:32 +02:00 |
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7377e5e649
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GW correction
|
2019-07-09 17:26:36 +02:00 |
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ba070b3484
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GW correction
|
2019-07-09 17:25:21 +02:00 |
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c477b848ac
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basis correction
|
2019-07-09 16:17:10 +02:00 |
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b18613c763
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TDHF Ec
|
2019-05-23 09:53:23 +02:00 |
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bfe2f78b66
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add lib directory
|
2019-05-08 09:10:46 +02:00 |
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b05d50eaa6
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correcting bug in MOM
|
2019-05-08 09:06:14 +02:00 |
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bd44ad4ffb
|
correcting bug in read_integrals
|
2019-05-08 08:59:26 +02:00 |
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ad3d77cda6
|
adding files
|
2019-05-07 22:57:57 +02:00 |
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ce7d0118ab
|
sph ready
|
2019-05-07 22:55:36 +02:00 |
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f345b8e2be
|
BSE Ec
|
2019-05-04 17:13:50 +02:00 |
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|
634e0ecf09
|
fix bug in GF3
|
2019-04-29 09:54:36 +02:00 |
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b93ee21573
|
fix bug in GF2
|
2019-04-29 09:52:21 +02:00 |
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a963b22293
|
debugging
|
2019-04-29 09:43:33 +02:00 |
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dd2ee22779
|
time QuAcK
|
2019-04-24 18:00:54 +02:00 |
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a03e011301
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sph ready
|
2019-04-24 15:33:04 +02:00 |
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042d6ac8ff
|
fix CC
|
2019-04-19 10:31:14 +02:00 |
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deb5144161
|
sph int
|
2019-04-18 23:22:23 +02:00 |
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31e3707ce6
|
Sph
|
2019-04-02 22:58:24 +02:00 |
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8ad895ad85
|
cleanup excitation_energy
|
2019-04-02 09:59:30 +02:00 |
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8a8e4a939c
|
excitation energy
|
2019-04-01 16:32:55 +02:00 |
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881220a97f
|
fix DIIS in GW
|
2019-04-01 15:53:39 +02:00 |
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89494730fa
|
Fix dummy atom X
|
2019-03-31 22:28:59 +02:00 |
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d27591b14c
|
IntPak read geom fixed
|
2019-03-31 22:28:04 +02:00 |
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84e906db3e
|
DFT grid
|
2019-03-20 21:01:34 +01:00 |
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b5a19f38ee
|
DFT grid
|
2019-03-20 21:01:09 +01:00 |
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0405a53fa8
|
typos EOM
|
2019-03-20 21:00:05 +01:00 |
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ca3a985d50
|
create utils
|
2019-03-20 13:38:42 +01:00 |
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9a3691eff0
|
EOM-CC under way
|
2019-03-19 23:02:47 +01:00 |
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a34e444fa0
|
EOM-CC under way
|
2019-03-19 23:02:22 +01:00 |
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|
|
3ee4b0855a
|
xcDFT -> eDFT
|
2019-03-19 11:33:49 +01:00 |
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|
|
599182f5e5
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
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|
|
a8dba8205c
|
removing SP files
|
2019-03-19 10:15:55 +01:00 |
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|
|
4c821fe4ac
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
|
|
fdba3ff0ee
|
cleanup
|
2019-03-19 10:13:18 +01:00 |
|
|
|
1623792de0
|
clean up
|
2019-03-19 09:50:02 +01:00 |
|
|
|
6b594c3585
|
clean up
|
2019-03-19 09:49:38 +01:00 |
|
|
|
60269ea3ce
|
UHF code
|
2019-03-19 09:30:14 +01:00 |
|
|
|
5aaa2addcf
|
adding missing files
|
2019-03-17 15:37:55 +01:00 |
|
|
|
45bdb1354b
|
GW fixed
|
2019-03-17 12:33:09 +01:00 |
|
|
|
154b395af2
|
MP3 is working
|
2019-03-17 10:27:06 +01:00 |
|
|
|
60ffffcb6b
|
options for CC
|
2019-03-16 22:40:54 +01:00 |
|
|
|
bc8d86eeaa
|
CCSD is working
|
2019-03-16 21:16:19 +01:00 |
|
|
|
b41fbba515
|
CCD is working
|
2019-03-16 14:09:42 +01:00 |
|
|
|
99acd24d99
|
CCSD(T) coded up
|
2019-03-16 09:06:00 +01:00 |
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|
|
12d5e8ffd3
|
CCSD under progress
|
2019-03-15 23:18:41 +01:00 |
|
|
|
9053823050
|
CCSD under progress
|
2019-03-15 21:47:34 +01:00 |
|
|
|
5f015026e4
|
CCD
|
2019-03-15 10:08:19 +01:00 |
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|
|
51920c0ada
|
CCD coded
|
2019-03-15 09:58:53 +01:00 |
|
|
|
cd9bf9aaba
|
new files
|
2019-03-13 16:25:27 +01:00 |
|
|
|
ca96c59429
|
new files
|
2019-03-13 16:18:06 +01:00 |
|
|
|
3059085d57
|
MCQC under serious work
|
2019-03-13 16:15:53 +01:00 |
|
|
|
355e5026d9
|
AOtoMO OOOOOO
|
2019-03-13 15:02:16 +01:00 |
|
|
|
6f694db086
|
Fixing up xcDFT
|
2019-03-13 12:56:02 +01:00 |
|
|
|
1d5ea165b1
|
Fixing up xcDFT
|
2019-03-13 12:06:10 +01:00 |
|
|
|
247bc25db5
|
Fixing up MCQC
|
2019-03-13 12:04:46 +01:00 |
|
|
|
a3b5d63ca2
|
Fixing IntPak
|
2019-03-13 11:34:51 +01:00 |
|
|
|
f4329480ba
|
merging quack with eDFT
|
2019-03-13 11:07:31 +01:00 |
|
|
|
2c5e48aa1a
|
option file for integrals
|
2019-03-13 10:42:43 +01:00 |
|
|
|
6f2d4153a9
|
o file GONE
|
2019-03-13 10:11:29 +01:00 |
|
|
|
e8922e1684
|
rrrr
|
2019-03-13 10:10:01 +01:00 |
|
|
|
b00b059dbb
|
remove object files
|
2019-03-13 09:43:03 +01:00 |
|
arjanberger10
|
509d96d4bb
|
bug fix excitation_density_from_MO.f90
|
2019-03-09 00:02:18 +01:00 |
|
arjanberger10
|
609615bd3a
|
G0W0+SOSEX (to be tested)
|
2019-02-19 00:02:56 +01:00 |
|
arjanberger10
|
28ca539933
|
GM correlaction energy added and correction to COHSEX self-energy
|
2019-02-14 22:42:07 +01:00 |
|
|
|
53cfa3a04d
|
adding Makefile + clean up
|
2019-02-14 21:19:17 +01:00 |
|
|
|
9906377635
|
clean up
|
2019-02-08 10:41:15 +01:00 |
|
|
|
baf1b605f7
|
clean up
|
2019-02-08 10:39:47 +01:00 |
|
|
|
712faef334
|
cleaning up
|
2019-02-07 22:59:11 +01:00 |
|
|
|
68a4590f69
|
cleaning up
|
2019-02-07 22:57:35 +01:00 |
|
|
|
905a4821cd
|
remove xcDFT
|
2019-02-07 22:54:43 +01:00 |
|
|
|
86964672d7
|
inital commit for quack
|
2019-02-07 22:49:12 +01:00 |
|
