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bd44ad4ffb
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correcting bug in read_integrals
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2019-05-08 08:59:26 +02:00 |
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ad3d77cda6
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adding files
|
2019-05-07 22:57:57 +02:00 |
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ce7d0118ab
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sph ready
|
2019-05-07 22:55:36 +02:00 |
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f345b8e2be
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BSE Ec
|
2019-05-04 17:13:50 +02:00 |
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634e0ecf09
|
fix bug in GF3
|
2019-04-29 09:54:36 +02:00 |
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b93ee21573
|
fix bug in GF2
|
2019-04-29 09:52:21 +02:00 |
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a963b22293
|
debugging
|
2019-04-29 09:43:33 +02:00 |
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dd2ee22779
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time QuAcK
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2019-04-24 18:00:54 +02:00 |
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a03e011301
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sph ready
|
2019-04-24 15:33:04 +02:00 |
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042d6ac8ff
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fix CC
|
2019-04-19 10:31:14 +02:00 |
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deb5144161
|
sph int
|
2019-04-18 23:22:23 +02:00 |
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31e3707ce6
|
Sph
|
2019-04-02 22:58:24 +02:00 |
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8ad895ad85
|
cleanup excitation_energy
|
2019-04-02 09:59:30 +02:00 |
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8a8e4a939c
|
excitation energy
|
2019-04-01 16:32:55 +02:00 |
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881220a97f
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fix DIIS in GW
|
2019-04-01 15:53:39 +02:00 |
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89494730fa
|
Fix dummy atom X
|
2019-03-31 22:28:59 +02:00 |
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d27591b14c
|
IntPak read geom fixed
|
2019-03-31 22:28:04 +02:00 |
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84e906db3e
|
DFT grid
|
2019-03-20 21:01:34 +01:00 |
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|
b5a19f38ee
|
DFT grid
|
2019-03-20 21:01:09 +01:00 |
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0405a53fa8
|
typos EOM
|
2019-03-20 21:00:05 +01:00 |
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|
|
ca3a985d50
|
create utils
|
2019-03-20 13:38:42 +01:00 |
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|
|
0bb4e5f373
|
Merge branch 'master' of github.com:pfloos/quack
|
2019-03-19 23:03:07 +01:00 |
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|
|
9a3691eff0
|
EOM-CC under way
|
2019-03-19 23:02:47 +01:00 |
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|
a34e444fa0
|
EOM-CC under way
|
2019-03-19 23:02:22 +01:00 |
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|
|
fe1b69d860
|
Update README.md
|
2019-03-19 11:39:55 +01:00 |
|
|
|
3ee4b0855a
|
xcDFT -> eDFT
|
2019-03-19 11:33:49 +01:00 |
|
|
|
599182f5e5
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
|
|
|
00f6240697
|
removing examples
|
2019-03-19 10:19:41 +01:00 |
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|
|
5eea98a3fb
|
removing examples
|
2019-03-19 10:19:18 +01:00 |
|
|
|
c61de6af00
|
removing examples
|
2019-03-19 10:18:03 +01:00 |
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|
|
a8dba8205c
|
removing SP files
|
2019-03-19 10:15:55 +01:00 |
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|
|
4c821fe4ac
|
cleanup
|
2019-03-19 10:13:33 +01:00 |
|
|
|
fdba3ff0ee
|
cleanup
|
2019-03-19 10:13:18 +01:00 |
|
|
|
1623792de0
|
clean up
|
2019-03-19 09:50:02 +01:00 |
|
|
|
6b594c3585
|
clean up
|
2019-03-19 09:49:38 +01:00 |
|
|
|
60269ea3ce
|
UHF code
|
2019-03-19 09:30:14 +01:00 |
|
|
|
cf996baa88
|
dft
|
2019-03-17 15:38:39 +01:00 |
|
|
|
5aaa2addcf
|
adding missing files
|
2019-03-17 15:37:55 +01:00 |
|
|
|
45bdb1354b
|
GW fixed
|
2019-03-17 12:33:09 +01:00 |
|
|
|
154b395af2
|
MP3 is working
|
2019-03-17 10:27:06 +01:00 |
|
|
|
60ffffcb6b
|
options for CC
|
2019-03-16 22:40:54 +01:00 |
|
|
|
c4578a902e
|
CCSD(T) is working
|
2019-03-16 21:41:03 +01:00 |
|
|
|
bc8d86eeaa
|
CCSD is working
|
2019-03-16 21:16:19 +01:00 |
|
|
|
b41fbba515
|
CCD is working
|
2019-03-16 14:09:42 +01:00 |
|
|
|
99acd24d99
|
CCSD(T) coded up
|
2019-03-16 09:06:00 +01:00 |
|
|
|
12d5e8ffd3
|
CCSD under progress
|
2019-03-15 23:18:41 +01:00 |
|
|
|
9053823050
|
CCSD under progress
|
2019-03-15 21:47:34 +01:00 |
|
|
|
5f015026e4
|
CCD
|
2019-03-15 10:08:19 +01:00 |
|
|
|
51920c0ada
|
CCD coded
|
2019-03-15 09:58:53 +01:00 |
|
|
|
cd9bf9aaba
|
new files
|
2019-03-13 16:25:27 +01:00 |
|
