Clotilde Marut
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187c8a791c
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Merge branch 'master' of github.com:pfloos/quack
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2021-12-16 21:43:35 +01:00 |
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Clotilde Marut
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2b58358681
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eDFT code OK
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2021-12-16 21:42:58 +01:00 |
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d24b729fc3
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regularized GW
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2021-12-16 15:19:44 +01:00 |
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50d22777e9
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regularized MP2
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2021-12-16 14:25:09 +01:00 |
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e006fb5a01
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regularized MP2
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2021-12-16 14:24:02 +01:00 |
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55187b39c4
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ppURPA updates
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2021-12-16 12:28:28 +01:00 |
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5d5824ce14
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ppURPA
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2021-12-15 11:41:06 +01:00 |
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3d3806da64
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ppURPA
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2021-12-13 14:28:05 +01:00 |
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1dfee1e9fa
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set Fermi energy to zero in pp
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2021-12-13 11:40:16 +01:00 |
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11703f2706
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fix bug in LZc
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2021-12-07 09:44:27 +01:00 |
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bbe1c4b2ff
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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Clotilde Marut
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c14f6c9aa1
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CC modifs
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2021-12-06 10:03:28 +01:00 |
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df0ee9e46f
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OK with eDFT
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2021-12-01 11:17:48 +01:00 |
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13185c8b64
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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1b6e7e9e0f
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looking for bug
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2021-11-30 13:43:37 +01:00 |
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329209cf9c
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commit before removing restricted obselete routines
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2021-11-30 09:29:23 +01:00 |
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bd8e827c1c
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individual energies seems to work
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2021-11-29 23:33:35 +01:00 |
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b9cf1fe6d5
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individual energies seems to work
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2021-11-29 23:32:49 +01:00 |
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851ac5eb46
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removing aCC_w
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2021-11-29 13:21:45 +01:00 |
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ed05965399
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commit b4 indiv energy
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2021-11-29 13:11:01 +01:00 |
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Clotilde Marut
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73f1ffaad3
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CC functional
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2021-11-25 17:45:48 +01:00 |
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aadf942f83
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curvature corrected functional revisited
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2021-11-24 10:25:48 +01:00 |
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c379b80eac
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ACFDT for ppRPA
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2021-11-18 13:34:08 +01:00 |
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6f886a61a6
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crossed ring ACFDT
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2021-11-10 22:53:50 +01:00 |
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23d7d83091
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working on ACFDT for T-matrix
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2021-11-10 22:41:40 +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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e13c9866fb
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fix bug in T matrix
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2021-11-08 16:45:29 +01:00 |
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388db3ca6e
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HF individual energy working
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2021-11-08 09:55:39 +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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52c224416f
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fix problem with threshold
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2021-11-02 11:07:34 +01:00 |
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f95e0d4dfc
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forgot initialization
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2021-11-02 10:57:41 +01:00 |
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dc2f8b054c
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fix bug in individual energies for VWN
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2021-11-01 21:51:02 +01:00 |
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95ae0073ee
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properly included SOSEX (still probably bugged)
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2021-10-26 18:45:49 +02:00 |
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954a33d07f
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fix bug
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2021-10-26 11:42:50 +02:00 |
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20281b2c8d
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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494204113b
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new version of SOSEX (need serious debugging)
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2021-10-22 21:10:31 +02:00 |
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c4ac7f69e6
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safer but slower orthogonalization in pp-RPA
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2021-10-21 22:40:20 +02:00 |
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7fd40afee5
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ufBSE
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2021-10-19 18:07:44 +02:00 |
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87d4c8ac9a
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fixing bug in BSE@GT
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2021-10-19 14:09:33 +02:00 |
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871e657d08
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AC@BSE@GT
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2021-10-18 23:12:43 +02:00 |
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22aeccb222
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TDA in pp-RPA and GT
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2021-10-18 22:05:26 +02:00 |
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6f11f0909f
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clean up pp-RPA
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2021-10-18 21:41:03 +02:00 |
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27181b85e4
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adding ufGW to methods
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2021-10-18 21:11:01 +02:00 |
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75b35bf3dd
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adding Z in ufGW
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2021-10-18 15:05:01 +02:00 |
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58044a8a89
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OK for ufGW
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2021-10-18 14:14:46 +02:00 |
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90a3570323
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evGT
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2021-10-17 23:04:22 +02:00 |
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af73b5bfdb
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saving debug
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2021-10-17 08:47:51 +02:00 |
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0fa90ab2a9
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OK for BSE@GT
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2021-10-16 15:34:34 +02:00 |
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afdf87dc58
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OK for Hubbard
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2021-10-15 21:01:56 +02:00 |
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e66405fa6d
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making Hubbard works
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2021-10-15 19:30:00 +02:00 |
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e6ae8b0001
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adding Ncentered for correlation
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2021-10-14 10:38:53 +02:00 |
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ba0e0c1731
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ispinloop
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2021-10-12 14:40:40 +02:00 |
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b24950b706
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bug in UG0F2
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2021-10-08 15:18:21 +02:00 |
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19c8e44739
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fix bug in UG0F2 and evUGF2
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2021-10-04 16:41:09 +02:00 |
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35f1ba916b
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fix bug in evGT
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2021-09-27 15:57:26 +02:00 |
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ab45790280
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correcting printing error in G0W0
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2021-09-09 15:10:19 +02:00 |
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9eca749bce
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qsGW
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2021-06-25 10:19:42 +02:00 |
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378bfd9356
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RMOM
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2021-05-19 15:11:44 +02:00 |
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5e6e95b887
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update before antoine mess
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2021-05-19 14:50:25 +02:00 |
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4cd96d2aa4
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OK for RPA/RPAx/GW
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2021-04-02 09:53:23 +02:00 |
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78b0f7abb9
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fix bug in URPAx
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2021-04-01 22:54:23 +02:00 |
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6d590f237f
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fix bug in URPA
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2021-04-01 22:04:23 +02:00 |
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114ac2d1d1
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debug qsGW and qsGF
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2021-03-27 15:03:54 +01:00 |
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210314bcd0
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fix bug in print qsUGF2
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2021-03-25 16:01:06 +01:00 |
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372a1a3b0e
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dipole in UKS
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2021-03-25 11:05:56 +01:00 |
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ed2992bc85
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clean up qsGW print
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2021-03-23 22:35:46 +01:00 |
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d01e7c248c
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debug qsGF2/qsUGF2
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2021-03-23 19:50:46 +01:00 |
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dd568d8806
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evUGF2
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2021-03-08 20:09:54 +01:00 |
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72470287f7
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UG0F2
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2021-03-08 17:00:05 +01:00 |
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2d826d0f1e
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working on qsUGF2
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2021-03-07 23:04:47 +01:00 |
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7fd5abe76f
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clean up GM again
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2021-03-06 23:08:43 +01:00 |
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ab7cf0401e
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qsGF2
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2021-03-05 22:34:48 +01:00 |
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cecaf03c57
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static screening
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2021-03-05 17:29:52 +01:00 |
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75ec2443c1
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stability analysis
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2021-03-03 11:37:46 +01:00 |
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5f55c1af4d
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fixing up qsGW Ec
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2021-03-01 14:55:29 +01:00 |
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a7594c270a
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UPBE
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2021-02-26 09:55:10 +01:00 |
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622cf19331
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potental PW92
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2021-02-25 15:02:16 +01:00 |
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272e47ed27
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UVWN3 for Gaussian B3LYP
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2021-02-25 10:55:08 +01:00 |
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ede8862d67
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fix bug in T matrix
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2021-02-16 10:00:01 +01:00 |
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6e82622670
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make UKS easier
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2021-02-15 22:31:41 +01:00 |
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144b5904cb
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fix small bug
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2021-02-15 21:44:24 +01:00 |
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0f28af6d50
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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de4927aad4
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hybrids
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2021-02-14 22:52:17 +01:00 |
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da8c1c691e
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B3LYP works
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2021-02-14 21:54:10 +01:00 |
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692962fac2
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fix bug
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2021-02-13 22:48:32 +01:00 |
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337e801ecd
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LYP done
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2021-02-13 22:31:46 +01:00 |
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e505d6d1a2
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potential for LYP done
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2021-02-13 16:06:38 +01:00 |
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44dfbef766
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OK with GGA exchange functionals
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2021-02-12 16:47:40 +01:00 |
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a97b1881b7
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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5dd286aa43
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PBE exchange
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2021-02-11 22:32:48 +01:00 |
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96e3dfe5e0
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guess mix in eDFT
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2021-01-31 23:24:25 +01:00 |
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e1bb48eac8
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fix eDFT for fractional spin
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2021-01-26 21:28:05 +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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e0a28f71bd
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print qsUGW
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2020-12-10 09:19:58 +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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fedc3a5d23
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removing GM correlation energy in qsGW
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2020-11-04 15:25:53 +01:00 |
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64f02d427a
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debug GM correlation energy
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2020-11-04 14:49:45 +01:00 |
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f44ab1eadb
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debug GM correlation energy
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2020-11-04 14:47:45 +01:00 |
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