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14158742bf
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Review
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2017-06-19 09:42:52 +02:00 |
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bee9f60769
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Fixed DIIS
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2017-06-16 17:48:09 +02:00 |
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783c890dbe
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Fixed SCF
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2017-06-16 15:59:23 +02:00 |
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7b55cfad05
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Cusp dressing almost OK
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2017-06-16 15:35:52 +02:00 |
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4cb4d5e416
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Working on Slater dressing
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2017-06-08 22:15:42 +02:00 |
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ab626735de
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Valgrind OK with dsyevr
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2017-06-07 23:31:41 +02:00 |
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c23ca86017
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Introduced DSYEVR
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2017-06-07 23:05:00 +02:00 |
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df92bd52e4
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Fixing travis
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2017-06-07 21:56:46 +02:00 |
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c49720fdae
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Trying to fix travis
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2017-06-06 00:51:40 +02:00 |
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b2e978c170
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Trying to fox travis
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2017-06-06 00:39:35 +02:00 |
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d54d64ded8
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Trying to fix travis
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2017-06-06 00:26:47 +02:00 |
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7e1ada6338
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Raised rcond in DIIS
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2017-06-06 00:15:01 +02:00 |
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94828d8fb8
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Removed dsyevd
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2017-06-03 01:23:59 +02:00 |
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2ce0e5d490
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Fixed Travis
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2017-06-03 01:14:20 +02:00 |
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7bd75d687b
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Safer dsyevd
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2017-06-03 00:45:44 +02:00 |
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f3ce7d3cfb
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Fine tuned SCF
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2017-06-03 00:09:02 +02:00 |
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de4ba1961f
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Finalized DIIS
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2017-06-02 23:53:44 +02:00 |
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54b5e86608
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Fixed for closed shells
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2017-06-02 22:49:42 +02:00 |
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d56c998b2a
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Merge branch 'master' of github.com:pfloos/quantum_package into titou
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2017-06-02 14:58:06 +02:00 |
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e15fbd2371
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Almost working
|
2017-06-02 14:56:34 +02:00 |
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98f3692f4c
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Merged scemama-master
|
2017-04-20 19:18:16 +02:00 |
|
Anthony Scemama
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a2750bb55c
|
Revert "merge with main branch"
|
2017-04-20 08:48:06 +02:00 |
|
loos
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f7da26ff09
|
add DIIS algorithm for Roothaan-Hall SCF procedure
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2017-03-29 22:21:46 +02:00 |
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767906a051
|
Localized MOs
|
2017-03-20 12:11:54 +01:00 |
|
TApplencourt
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25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
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8a87b924f9
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Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
|
2016-09-22 12:19:43 +02:00 |
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dd60cda0ee
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--amend
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2016-09-22 12:15:20 +02:00 |
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4b56ae9a3f
|
Merge branch 'LCPQ-master'
|
2016-07-06 11:30:47 +02:00 |
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2d0c39edc9
|
Avoid NaN
|
2016-06-20 17:09:39 +02:00 |
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ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
|
Emmanuel Giner
|
f030c4b6fe
|
Merged with LCPQ
|
2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
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ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
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20a857c446
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Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
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8f5ba570ea
|
Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Emmanuel Giner
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bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
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27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
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19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
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1bbb2d3e3d
|
Repaired tests
|
2016-01-26 00:26:27 +01:00 |
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|
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824c539800
|
Level shift was misplaced
|
2016-01-18 23:11:55 +01:00 |
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1e15ebd70b
|
Changed default threshold for HF and davidson
|
2016-01-02 22:02:24 +01:00 |
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e4b86d9e2b
|
Fixed MP2 and MP2 wf
|
2016-01-02 21:45:28 +01:00 |
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|
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53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
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94cf7c2b32
|
AO integrals with ZeroMQ
|
2015-12-01 16:32:01 +01:00 |
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|
|
dd78dd4324
|
Hartree-Fock with less MOs than AOs OK
|
2015-11-27 19:14:36 +01:00 |
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|
|
ad4dc469cc
|
SCF works with non-square matrices
|
2015-11-27 11:48:12 +01:00 |
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627d405e54
|
Default level shift is 0.5 au
|
2015-11-27 09:03:03 +01:00 |
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61bcd8c103
|
Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
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|
|
afbdda0dab
|
README
|
2015-11-25 03:05:49 +01:00 |
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62a8253244
|
Introduced Schwartz screening in map_get
|
2015-11-16 22:08:36 +01:00 |
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