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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
|
2020-11-04 14:47:45 +01:00 |
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6061f1b507
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clean up print GW
|
2020-11-03 22:07:16 +01:00 |
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5df03b58ac
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bug fix in qsUGW
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2020-11-03 21:47:57 +01:00 |
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fc4a062326
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mix guess for UHF
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2020-10-27 17:23:48 +01:00 |
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89cb52a306
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clean print in HF
|
2020-10-27 12:32:05 +01:00 |
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e26c052a17
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print qsUGW
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2020-10-21 20:53:36 +02:00 |
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d6723f332d
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qsUGW works
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2020-10-21 12:59:02 +02:00 |
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b75798078b
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qsUGW works
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2020-10-21 12:58:37 +02:00 |
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2e6662056c
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working on qsUGW
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2020-10-21 12:09:18 +02:00 |
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efaf67b649
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FC for CCD
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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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bf7cc8dada
|
clean up
|
2020-10-14 23:31:14 +02:00 |
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5cb83a6bbb
|
Mac+Linux automatic selection
|
2020-10-14 17:20:57 +02:00 |
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546ccd7833
|
Fix
|
2020-10-14 17:15:07 +02:00 |
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24bd5c0de9
|
Error message fixed
|
2020-10-14 17:13:13 +02:00 |
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3d4383d2b3
|
Linux
|
2020-10-14 17:09:07 +02:00 |
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7af5a35157
|
bug in makefile debug
|
2020-10-14 16:02:09 +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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cb2f4bc24b
|
remove old dft grid
|
2020-10-14 09:27:42 +02:00 |
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|
60c55aa94a
|
dfac
|
2020-10-14 08:41:01 +02:00 |
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a65817ce3f
|
fix make_ninja
|
2020-10-14 08:31:37 +02:00 |
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|
5b62486bf7
|
fix ninja
|
2020-10-14 08:22:48 +02:00 |
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1b93413299
|
dfac
|
2020-10-13 21:22:56 +02:00 |
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92ba237c47
|
rm xcinfo
|
2020-10-13 20:59:41 +02:00 |
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a415a301d4
|
int directory
|
2020-10-13 20:59:03 +02:00 |
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e05ac0a1e8
|
makefile
|
2020-10-13 13:49:04 +02:00 |
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|
77fde3560c
|
makefile
|
2020-10-13 13:47:13 +02:00 |
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|
a5bd9c218b
|
ninja
|
2020-10-13 13:44:24 +02:00 |
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|
2b95251386
|
install libxc
|
2020-10-12 14:25:30 +02:00 |
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|
9707f6829f
|
GoDuck qcaml
|
2020-10-12 13:06:41 +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 |
|
|
|
dbd15c2dae
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:15:47 +02:00 |
|
|
|
9212d69aa2
|
fix bug for zero electrons
|
2020-10-06 15:24:24 +02:00 |
|
|
|
3433e3f99e
|
sf-BSE
|
2020-10-06 14:24:54 +02:00 |
|
|
|
73e6c58852
|
S^2 spin flip almost OK
|
2020-10-05 23:00:56 +02:00 |
|
|
|
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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|
8879a6c14e
|
RPA -> LR
|
2020-10-04 13:58:55 +02:00 |
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|
|
563aff8286
|
dipole UHF OK
|
2020-10-04 12:40:44 +02:00 |
|
|
|
5a3c224513
|
dipole RHF OK
|
2020-10-04 09:36:03 +02:00 |
|
|
|
ac6b92d169
|
S^2 for ground state OK
|
2020-10-03 22:16:38 +02:00 |
|
|
|
c15ea00351
|
CIS(D) sligntly faster
|
2020-10-02 13:42:21 +02:00 |
|
|
|
69a0b5193d
|
slow CIS(D) correction (in spinorbital basis)
|
2020-10-01 23:05:23 +02:00 |
|
|
|
ac66ae8ea2
|
corrected bug in spin flip
|
2020-09-30 15:02:48 +02:00 |
|
|
|
680f4cb0e2
|
debugging sf
|
2020-09-30 09:59:18 +02:00 |
|
|
|
11f0ded287
|
UBSE dynamic OK for spin-conserving transitions
|
2020-09-30 00:13:47 +02:00 |
|
