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fc4a062326
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mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
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89cb52a306
|
clean print in HF
|
2020-10-27 12:32:05 +01:00 |
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ff5b9e4e09
|
clean up basis sets
|
2020-10-26 14:52:11 +01:00 |
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e26c052a17
|
print qsUGW
|
2020-10-21 20:53:36 +02:00 |
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b75798078b
|
qsUGW works
|
2020-10-21 12:58:37 +02:00 |
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2e6662056c
|
working on qsUGW
|
2020-10-21 12:09:18 +02:00 |
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efaf67b649
|
FC for CCD
|
2020-10-19 14:20:35 +02:00 |
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a5cf80f709
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FC for MP3
|
2020-10-19 13:57:56 +02:00 |
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96254cd22d
|
remove examples dir
|
2020-10-14 15:07:35 +02:00 |
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bad6a5a51f
|
merge eDFT in QuAcK
|
2020-10-14 09:44:03 +02:00 |
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a5bd9c218b
|
ninja
|
2020-10-13 13:44:24 +02:00 |
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85fd543d1b
|
clean up pCCD
|
2020-10-08 17:19:48 +02:00 |
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1abe13c86d
|
Done with UACFDT
|
2020-10-07 22:51:30 +02:00 |
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efbe27068e
|
unrestricted ACFDT
|
2020-10-07 18:26:24 +02:00 |
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3a6142a70b
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:53:14 +02:00 |
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dbd15c2dae
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:15:47 +02:00 |
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|
9212d69aa2
|
fix bug for zero electrons
|
2020-10-06 15:24:24 +02:00 |
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|
27663d2146
|
clean up
|
2020-10-06 14:26:37 +02:00 |
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|
3433e3f99e
|
sf-BSE
|
2020-10-06 14:24:54 +02:00 |
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|
73e6c58852
|
S^2 spin flip almost OK
|
2020-10-05 23:00:56 +02:00 |
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|
3d2ca7529f
|
spin flip for CIS and TDHF almost done
|
2020-10-05 16:58:19 +02:00 |
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|
75ece830a6
|
clean up oscillator strength
|
2020-10-04 14:22:38 +02:00 |
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|
563aff8286
|
dipole UHF OK
|
2020-10-04 12:40:44 +02:00 |
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|
5a3c224513
|
dipole RHF OK
|
2020-10-04 09:36:03 +02:00 |
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|
ac6b92d169
|
S^2 for ground state OK
|
2020-10-03 22:16:38 +02:00 |
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c15ea00351
|
CIS(D) sligntly faster
|
2020-10-02 13:42:21 +02:00 |
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69a0b5193d
|
slow CIS(D) correction (in spinorbital basis)
|
2020-10-01 23:05:23 +02:00 |
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|
ac66ae8ea2
|
corrected bug in spin flip
|
2020-09-30 15:02:48 +02:00 |
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|
680f4cb0e2
|
debugging sf
|
2020-09-30 09:59:18 +02:00 |
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2a498658b3
|
major modification for makefiles
|
2020-09-30 00:10:57 +02:00 |
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2ea01fd77e
|
scaling N-centered
|
2020-09-29 11:47:18 +02:00 |
|
Clotilde Marut
|
9074a23700
|
fix conflict
|
2020-09-29 11:07:36 +02:00 |
|
Clotilde Marut
|
a96719d0c2
|
scaling of N-centered
|
2020-09-29 09:43:01 +02:00 |
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|
c6769b0f1c
|
dipole and f OK
|
2020-09-28 23:19:26 +02:00 |
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|
c78f891d3c
|
dipole and f OK
|
2020-09-28 22:58:58 +02:00 |
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|
28d85ed204
|
unrestricted f
|
2020-09-28 22:24:02 +02:00 |
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|
0e9edb30d2
|
oscillator strength and dipole integrals
|
2020-09-28 21:25:25 +02:00 |
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|
|
435d44391d
|
clean up unrestricted code for one electron
|
2020-09-25 15:05:06 +02:00 |
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|
|
875b53b7d0
|
evUGW
|
2020-09-24 22:50:56 +02:00 |
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|
a611ee7442
|
spin flip
|
2020-09-24 16:39:15 +02:00 |
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|
|
ff58cd17c6
|
UCIS
|
2020-09-24 14:39:37 +02:00 |
|
|
|
8910ead99f
|
big cleaning
|
2020-09-24 11:56:06 +02:00 |
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|
|
08f3567d20
|
sf-BSE
|
2020-09-23 22:48:54 +02:00 |
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|
|
2b1b2096c4
|
graph sol for UGW
|
2020-09-23 14:23:40 +02:00 |
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|
ce10bbaf56
|
URPA
|
2020-09-23 09:46:44 +02:00 |
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|
|
2b7f31a340
|
BSE and spin
|
2020-09-22 23:46:33 +02:00 |
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|
b8bf488a9a
|
spin conserved and spin flip
|
2020-09-22 23:08:47 +02:00 |
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|
2a6f83dbf9
|
UBSE
|
2020-09-22 22:13:51 +02:00 |
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|
|
282cbcb517
|
UG0W0 OK
|
2020-09-22 15:32:26 +02:00 |
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|
|
1d3e156838
|
UGW under progress
|
2020-09-21 23:04:26 +02:00 |
|
