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09ec85f5e9
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SCF
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2018-01-10 16:54:12 +01:00 |
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b88a0eac78
|
Removed output variables
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2018-01-05 14:38:32 +00:00 |
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a6ed2457b4
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Nested parallelism in 4idx
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2017-12-12 16:26:48 +01:00 |
|
Emmanuel Giner
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301b459f1b
|
Merge http://github.com/scemama/quantum_package
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2017-10-27 12:21:45 +02:00 |
|
Emmanuel Giner
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b447da300e
|
Modifs Manus
|
2017-10-27 12:20:00 +02:00 |
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6b6ca9e7b6
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print_integrals_ao
|
2017-09-25 18:14:11 +02:00 |
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1e40552708
|
Cleaning
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2017-09-14 11:36:27 +02:00 |
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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +02:00 |
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788b6cfe49
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Fixed Huckel guess
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2017-09-13 10:04:35 +02:00 |
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eed7cc8c14
|
Fixed
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2017-09-13 09:06:32 +02:00 |
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|
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485ffb4bef
|
ao_to_mo is broken
|
2017-09-12 01:57:45 +02:00 |
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Thomas Applencourt
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bc89110eaf
|
Merge pull request #207 from scemama/master
Bug fix in mmap
|
2017-07-12 13:39:45 -05:00 |
|
Thomas Applencourt
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ed945404e8
|
Remove comment
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2017-07-11 19:29:14 -05:00 |
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4e894dc393
|
Removed align
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2017-06-27 20:41:54 +02:00 |
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14158742bf
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Review
|
2017-06-19 09:42:52 +02:00 |
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|
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bee9f60769
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Fixed DIIS
|
2017-06-16 17:48:09 +02:00 |
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783c890dbe
|
Fixed SCF
|
2017-06-16 15:59:23 +02:00 |
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|
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7b55cfad05
|
Cusp dressing almost OK
|
2017-06-16 15:35:52 +02:00 |
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|
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4cb4d5e416
|
Working on Slater dressing
|
2017-06-08 22:15:42 +02:00 |
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ab626735de
|
Valgrind OK with dsyevr
|
2017-06-07 23:31:41 +02:00 |
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|
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c23ca86017
|
Introduced DSYEVR
|
2017-06-07 23:05:00 +02:00 |
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|
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df92bd52e4
|
Fixing travis
|
2017-06-07 21:56:46 +02:00 |
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|
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c49720fdae
|
Trying to fix travis
|
2017-06-06 00:51:40 +02:00 |
|
|
|
b2e978c170
|
Trying to fox travis
|
2017-06-06 00:39:35 +02:00 |
|
|
|
d54d64ded8
|
Trying to fix travis
|
2017-06-06 00:26:47 +02:00 |
|
|
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7e1ada6338
|
Raised rcond in DIIS
|
2017-06-06 00:15:01 +02:00 |
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|
|
94828d8fb8
|
Removed dsyevd
|
2017-06-03 01:23:59 +02:00 |
|
|
|
2ce0e5d490
|
Fixed Travis
|
2017-06-03 01:14:20 +02:00 |
|
|
|
7bd75d687b
|
Safer dsyevd
|
2017-06-03 00:45:44 +02:00 |
|
|
|
f3ce7d3cfb
|
Fine tuned SCF
|
2017-06-03 00:09:02 +02:00 |
|
|
|
de4ba1961f
|
Finalized DIIS
|
2017-06-02 23:53:44 +02:00 |
|
|
|
54b5e86608
|
Fixed for closed shells
|
2017-06-02 22:49:42 +02:00 |
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|
|
d56c998b2a
|
Merge branch 'master' of github.com:pfloos/quantum_package into titou
|
2017-06-02 14:58:06 +02:00 |
|
|
|
e15fbd2371
|
Almost working
|
2017-06-02 14:56:34 +02:00 |
|
|
|
98f3692f4c
|
Merged scemama-master
|
2017-04-20 19:18:16 +02:00 |
|
Anthony Scemama
|
a2750bb55c
|
Revert "merge with main branch"
|
2017-04-20 08:48:06 +02:00 |
|
loos
|
f7da26ff09
|
add DIIS algorithm for Roothaan-Hall SCF procedure
|
2017-03-29 22:21:46 +02:00 |
|
|
|
767906a051
|
Localized MOs
|
2017-03-20 12:11:54 +01:00 |
|
TApplencourt
|
25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
|
|
|
8a87b924f9
|
Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
|
2016-09-22 12:19:43 +02:00 |
|
|
|
dd60cda0ee
|
--amend
|
2016-09-22 12:15:20 +02:00 |
|
|
|
4b56ae9a3f
|
Merge branch 'LCPQ-master'
|
2016-07-06 11:30:47 +02:00 |
|
|
|
2d0c39edc9
|
Avoid NaN
|
2016-06-20 17:09:39 +02:00 |
|
|
|
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
|
ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
|
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
|
8f5ba570ea
|
Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
|
27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
|
