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7763d7d1a0
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makefile
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2020-03-27 09:04:56 +01:00 |
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4983c8c16b
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core in CC
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2020-03-26 16:57:46 +01:00 |
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fb012773cb
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seg fault fix
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2020-03-25 22:11:00 +01:00 |
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f700c431d6
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sort ppRPA
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2020-03-25 21:10:21 +01:00 |
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23e752f5d1
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workin on numgrid
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2020-03-25 09:48:58 +01:00 |
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08a4d4e4e9
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spinorbital G0T0 OK
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2020-03-24 14:55:22 +01:00 |
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5ef788cbc9
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pCCD and ppRPA
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2020-03-24 12:28:56 +01:00 |
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a8d26d6e36
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numgrid test
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2020-03-23 17:26:12 +01:00 |
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6a0bf1f8ce
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DIIS in CCD
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2020-03-22 23:01:36 +01:00 |
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a13ab94a52
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FC in pCCD
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2020-03-22 22:22:47 +01:00 |
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f43cf3f4e4
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debug pCCD
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2020-03-22 15:20:42 +01:00 |
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eee1a1c6b4
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CCD variants
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2020-03-21 22:50:43 +01:00 |
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a985f27142
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BSE in ppRPA
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2020-03-21 21:09:48 +01:00 |
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941ab79dc1
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numgrid
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2020-03-21 16:31:39 +01:00 |
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97d5958add
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GF clean up
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2020-03-19 10:59:20 +01:00 |
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5f75ec478b
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GF clean up
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2020-03-19 10:33:56 +01:00 |
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bcbeba2a7c
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GF clean up
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2020-03-19 10:21:18 +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
|
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
|
2020-01-17 13:57:03 +01:00 |
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1d9eb104a6
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clean up
|
2020-01-17 13:45:02 +01:00 |
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e01a34d6ba
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RPAx AC vs Tr
|
2020-01-16 23:13:47 +01:00 |
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8dfd69db80
|
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
|
looking for a bug
|
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
|
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
|
clean up + AC
|
2020-01-14 14:44:01 +01:00 |
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c6ec8f91e9
|
RPA and ACRPA
|
2020-01-13 23:08:03 +01:00 |
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89ae51c659
|
Ec AC
|
2020-01-08 10:18:50 +01:00 |
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3246143355
|
Ec AC
|
2020-01-08 10:17:19 +01:00 |
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1acf76b156
|
remove ERI copy in qsGW
|
2019-10-30 10:31:05 +01:00 |
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72abe8a4f6
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bug
|
2019-10-28 16:34:09 +01:00 |
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fb4251e419
|
COHSEX done and debugged
|
2019-10-24 08:07:31 +02:00 |
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8c2b2f5e86
|
spinorb Tmatrix
|
2019-10-23 08:22:36 +02:00 |
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877f78f1a5
|
T-matrix in spinorbitals
|
2019-10-22 23:03:01 +02:00 |
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c22278f497
|
singlet and triplet G0T0
|
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
|
T matrix *might* be working
|
2019-10-17 22:07:41 +02:00 |
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6e3abd8927
|
starting G0T0
|
2019-10-16 18:14:47 +02:00 |
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3c848e9244
|
ppRPA done
|
2019-10-15 23:20:43 +02:00 |
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0c6f1ee7d5
|
ppRPA done
|
2019-10-15 23:13:00 +02:00 |
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f8a9321cf0
|
pp-RPA starting to be OK
|
2019-10-15 17:56:27 +02:00 |
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870e4defaf
|
debugging ppRPA
|
2019-10-14 23:11:29 +02:00 |
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b3f376a81b
|
debug ppRPA
|
2019-10-07 22:31:45 +02:00 |
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a5047e9b1a
|
T-matrix self-energy
|
2019-10-06 22:35:36 +02:00 |
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6ca04d4b44
|
pp-RPA
|
2019-10-06 20:08:38 +02:00 |
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9926f50ef4
|
new keyword for ppRPA
|
2019-10-05 23:32:17 +02:00 |
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923d1a8bd6
|
pp-RPA
|
2019-10-05 23:09:20 +02:00 |
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883a07db16
|
huckel guess and ppRPA
|
2019-10-05 22:06:25 +02:00 |
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|
55f7bffd76
|
fix bug in evGW for BSE Ec
|
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
|
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
|
fix bug in printing qsGW energy after BSE
|
2019-09-23 13:31:01 +02:00 |
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|
8dbd12ecac
|
eta parameter
|
2019-09-22 21:15:53 +02:00 |
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|
b7475c58cf
|
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
|
non-canonical CCSD
|
2019-09-11 14:47:18 +02:00 |
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|
9793c23357
|
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
|
ECMD
|
2019-07-15 12:07:54 +02:00 |
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|
ab7a4609b7
|
GW correction
|
2019-07-09 23:10:22 +02:00 |
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|
2feb62101d
|
GW correction
|
2019-07-09 23:09:32 +02:00 |
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|
7377e5e649
|
GW correction
|
2019-07-09 17:26:36 +02:00 |
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|
|
ba070b3484
|
GW correction
|
2019-07-09 17:25:21 +02:00 |
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|
|
c477b848ac
|
basis correction
|
2019-07-09 16:17:10 +02:00 |
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|
|
b18613c763
|
TDHF Ec
|
2019-05-23 09:53:23 +02:00 |
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|
|
bfe2f78b66
|
add lib directory
|
2019-05-08 09:10:46 +02:00 |
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|
|
b05d50eaa6
|
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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|
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 |
|
|
|
a963b22293
|
debugging
|
2019-04-29 09:43:33 +02:00 |
|
|
|
dd2ee22779
|
time QuAcK
|
2019-04-24 18:00:54 +02:00 |
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|
|
a03e011301
|
sph ready
|
2019-04-24 15:33:04 +02:00 |
|
|
|
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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|
|
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 |
|
|
|
9a3691eff0
|
EOM-CC under way
|
2019-03-19 23:02:47 +01:00 |
|
|
|
a34e444fa0
|
EOM-CC under way
|
2019-03-19 23:02:22 +01:00 |
|
|
|
3ee4b0855a
|
xcDFT -> eDFT
|
2019-03-19 11:33:49 +01:00 |
|
|
|
599182f5e5
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
|
|
|
a8dba8205c
|
removing SP files
|
2019-03-19 10:15:55 +01:00 |
|
|
|
4c821fe4ac
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
