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9078568db5
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add hartree energy and potential
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2021-11-30 09:29:50 +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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e3f00248ee
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fix bug for Ncentered
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2021-11-24 14:09:12 +01:00 |
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1f0d426570
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fixing bug in memory allocation
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2021-11-24 13:06:46 +01:00 |
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b0413b1d13
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clean up CC-S51 functional
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2021-11-24 11:53:25 +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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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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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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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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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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ab2e798726
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debug from clotilde for N-centered
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2021-10-13 18:06:16 +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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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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372a1a3b0e
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dipole in UKS
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2021-03-25 11:05:56 +01:00 |
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3d1da67d33
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fix bug
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2021-03-04 15:07:39 +01:00 |
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6daf1dd5ab
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fix bug
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2021-03-04 15:07:01 +01:00 |
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eeadbf5c55
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fix bug
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2021-03-04 15:06:16 +01:00 |
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1a33dde2ab
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remove libxc
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2021-03-01 15:03:44 +01:00 |
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7c1304af91
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UPBE
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2021-03-01 15:01:47 +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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a594e0fa7c
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PW92
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2021-02-25 15:02:35 +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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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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722d74ae17
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fix KS
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2021-02-14 22:24:52 +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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05acc90332
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working on structure eDFT code
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2021-02-13 23:09:52 +01:00 |
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0271024041
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fix bug
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2021-02-13 22:49:15 +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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d2b3d338a2
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working on LYP potential
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2021-02-12 22:34:20 +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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