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ff5b9e4e09
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clean up basis sets
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2020-10-26 14:52:11 +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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78927741d7
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Merge branch 'master' of github.com:pfloos/quack
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2020-10-21 12:09:27 +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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b29fbce29d
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Synchronized with QCaml
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2020-10-19 18:43:08 +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
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2020-10-19 13:57:56 +02:00 |
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bf7cc8dada
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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
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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
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bug in makefile debug
|
2020-10-14 16:02:09 +02:00 |
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96254cd22d
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remove examples dir
|
2020-10-14 15:07:35 +02:00 |
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bad6a5a51f
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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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7562686ea3
|
mol
|
2020-10-13 21:10:49 +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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cd4f187c9b
|
xyz files
|
2020-10-12 14:30:00 +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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c68ff7c18d
|
Add multipole integrals in qcaml-tools
|
2020-10-12 09:00:18 +02:00 |
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ba958ff550
|
Better CLI
|
2020-10-11 22:26:37 +02:00 |
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ade70d4062
|
Finished quack_input
|
2020-10-11 21:54:30 +02:00 |
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3658c4d597
|
Added quack_integrals
|
2020-10-11 21:24:26 +02:00 |
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b3d89ac0f2
|
qcaml makefile
|
2020-10-10 11:36:02 +02:00 |
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|
|
530f85c7a8
|
QCaml basis set OK
|
2020-10-10 11:30:40 +02:00 |
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|
85fd543d1b
|
clean up pCCD
|
2020-10-08 17:19:48 +02:00 |
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|
1c50739c98
|
Add quack-input.ml
|
2020-10-08 11:52:49 +02:00 |
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|
|
44e2b80a69
|
Setup QCaml
|
2020-10-08 10:12:14 +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 |
|
|
|
3a6142a70b
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:53:14 +02:00 |
|
|
|
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 |
|
|
|
e203b3c711
|
clean up
|
2020-10-06 14:28:52 +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 |
|
