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e0a28f71bd
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print qsUGW
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2020-12-10 09:19:58 +01:00 |
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469475ef5f
|
DCD
|
2020-12-04 13:26:08 +01:00 |
|
|
5b4dd9982c
|
fix bug in pCC
|
2020-11-05 15:51:33 +01:00 |
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fedc3a5d23
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removing GM correlation energy in qsGW
|
2020-11-04 15:25:53 +01:00 |
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|
64f02d427a
|
debug GM correlation energy
|
2020-11-04 14:49:45 +01:00 |
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|
f44ab1eadb
|
debug GM correlation energy
|
2020-11-04 14:47:45 +01:00 |
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|
6061f1b507
|
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
|
2020-11-03 21:47:57 +01:00 |
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|
fc4a062326
|
mix guess for UHF
|
2020-10-27 17:23:48 +01:00 |
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89cb52a306
|
clean print in HF
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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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|
d6723f332d
|
qsUGW works
|
2020-10-21 12:59:02 +02:00 |
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|
b75798078b
|
qsUGW works
|
2020-10-21 12:58:37 +02:00 |
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|
78927741d7
|
Merge branch 'master' of github.com:pfloos/quack
|
2020-10-21 12:09:27 +02:00 |
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|
2e6662056c
|
working on qsUGW
|
2020-10-21 12:09:18 +02:00 |
|
|
b29fbce29d
|
Synchronized with QCaml
|
2020-10-19 18:43:08 +02:00 |
|
|
efaf67b649
|
FC for CCD
|
2020-10-19 14:20:35 +02:00 |
|
|
a5cf80f709
|
FC for MP3
|
2020-10-19 13:57:56 +02:00 |
|
|
bf7cc8dada
|
clean up
|
2020-10-14 23:31:14 +02:00 |
|
|
5cb83a6bbb
|
Mac+Linux automatic selection
|
2020-10-14 17:20:57 +02:00 |
|
|
546ccd7833
|
Fix
|
2020-10-14 17:15:07 +02:00 |
|
|
24bd5c0de9
|
Error message fixed
|
2020-10-14 17:13:13 +02:00 |
|
|
3d4383d2b3
|
Linux
|
2020-10-14 17:09:07 +02:00 |
|
|
7af5a35157
|
bug in makefile debug
|
2020-10-14 16:02:09 +02:00 |
|
|
96254cd22d
|
remove examples dir
|
2020-10-14 15:07:35 +02:00 |
|
|
bad6a5a51f
|
merge eDFT in QuAcK
|
2020-10-14 09:44:03 +02:00 |
|
|
cb2f4bc24b
|
remove old dft grid
|
2020-10-14 09:27:42 +02:00 |
|
|
60c55aa94a
|
dfac
|
2020-10-14 08:41:01 +02:00 |
|
|
a65817ce3f
|
fix make_ninja
|
2020-10-14 08:31:37 +02:00 |
|
|
5b62486bf7
|
fix ninja
|
2020-10-14 08:22:48 +02:00 |
|
|
1b93413299
|
dfac
|
2020-10-13 21:22:56 +02:00 |
|
|
7562686ea3
|
mol
|
2020-10-13 21:10:49 +02:00 |
|
|
92ba237c47
|
rm xcinfo
|
2020-10-13 20:59:41 +02:00 |
|
|
a415a301d4
|
int directory
|
2020-10-13 20:59:03 +02:00 |
|
|
e05ac0a1e8
|
makefile
|
2020-10-13 13:49:04 +02:00 |
|
|
77fde3560c
|
makefile
|
2020-10-13 13:47:13 +02:00 |
|
|
a5bd9c218b
|
ninja
|
2020-10-13 13:44:24 +02:00 |
|
|
cd4f187c9b
|
xyz files
|
2020-10-12 14:30:00 +02:00 |
|
|
2b95251386
|
install libxc
|
2020-10-12 14:25:30 +02:00 |
|
|
9707f6829f
|
GoDuck qcaml
|
2020-10-12 13:06:41 +02:00 |
|
|
c68ff7c18d
|
Add multipole integrals in qcaml-tools
|
2020-10-12 09:00:18 +02:00 |
|
|
ba958ff550
|
Better CLI
|
2020-10-11 22:26:37 +02:00 |
|
|
ade70d4062
|
Finished quack_input
|
2020-10-11 21:54:30 +02:00 |
|
|
3658c4d597
|
Added quack_integrals
|
2020-10-11 21:24:26 +02:00 |
|
|
b3d89ac0f2
|
qcaml makefile
|
2020-10-10 11:36:02 +02:00 |
|
|
530f85c7a8
|
QCaml basis set OK
|
2020-10-10 11:30:40 +02:00 |
|
|
85fd543d1b
|
clean up pCCD
|
2020-10-08 17:19:48 +02:00 |
|
|
1c50739c98
|
Add quack-input.ml
|
2020-10-08 11:52:49 +02:00 |
|
|
44e2b80a69
|
Setup QCaml
|
2020-10-08 10:12:14 +02:00 |
|