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e1f67c94d4
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GM in GT
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2022-01-06 13:48:15 +01:00 |
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94a4a2937c
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fix probleme HOMO/LUMO
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2022-01-06 11:18:34 +01:00 |
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310f4ab132
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problem print HOMO/LUMO
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2022-01-06 10:23:48 +01:00 |
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3ecf94bbc9
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debugging BSE@GT
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2022-01-05 12:46:59 +01:00 |
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f6270a0ba5
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CID and CISD
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2022-01-04 11:39:33 +01:00 |
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3cf1159cf0
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unrestricted boolean in QuAcK
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2022-01-02 17:14:10 +01:00 |
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c7d353de18
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rename files in GT
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2022-01-02 10:25:19 +01:00 |
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97c274a4f1
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rename files in GT
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2022-01-02 10:24:30 +01:00 |
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d6ee3863da
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ppURPA
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2021-12-31 12:49:13 +01:00 |
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2a5d6892b8
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BSE@GT potentially correct
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2021-12-21 13:49:41 +01:00 |
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de2c45ab70
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fix bug
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2021-12-17 15:42:16 +01:00 |
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02f7a03385
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regularized GF2
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2021-12-17 13:36:26 +01:00 |
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203ce9541c
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regularized GW
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2021-12-17 11:41:40 +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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