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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
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2017-06-02 14:56:34 +02:00 |
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98f3692f4c
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Merged scemama-master
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2017-04-20 19:18:16 +02:00 |
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Anthony Scemama
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a2750bb55c
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Revert "merge with main branch"
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2017-04-20 08:48:06 +02:00 |
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loos
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f7da26ff09
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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
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Localized MOs
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2017-03-20 12:11:54 +01:00 |
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TApplencourt
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25b360a409
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Update documetation...
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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
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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
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Merge branch 'LCPQ-master'
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2016-07-06 11:30:47 +02:00 |
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2d0c39edc9
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Avoid NaN
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2016-06-20 17:09:39 +02:00 |
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ff391db161
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mmap seems OK
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2016-06-16 12:47:08 +02:00 |
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Emmanuel Giner
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f030c4b6fe
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Merged with LCPQ
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2016-03-14 16:12:25 +01:00 |
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Emmanuel Giner
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ac8e530372
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FOBO-SCF executable works
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2016-03-11 23:27:39 +01:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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8f5ba570ea
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Comments of Anthony taken into account
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2016-02-18 11:33:26 +01:00 |
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Emmanuel Giner
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bc6c26fb73
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Add the FOBOCI routines
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2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
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27a121bc1b
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added print_hcc and OVB plugin
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2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +01:00 |
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1bbb2d3e3d
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Repaired tests
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2016-01-26 00:26:27 +01:00 |
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824c539800
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Level shift was misplaced
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2016-01-18 23:11:55 +01:00 |
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1e15ebd70b
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Changed default threshold for HF and davidson
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2016-01-02 22:02:24 +01:00 |
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e4b86d9e2b
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Fixed MP2 and MP2 wf
|
2016-01-02 21:45:28 +01:00 |
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53ba951186
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Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
|
caffarel
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df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
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2015-12-04 20:02:35 +01:00 |
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94cf7c2b32
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AO integrals with ZeroMQ
|
2015-12-01 16:32:01 +01:00 |
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dd78dd4324
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Hartree-Fock with less MOs than AOs OK
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2015-11-27 19:14:36 +01:00 |
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ad4dc469cc
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SCF works with non-square matrices
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2015-11-27 11:48:12 +01:00 |
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627d405e54
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Default level shift is 0.5 au
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2015-11-27 09:03:03 +01:00 |
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61bcd8c103
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Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
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afbdda0dab
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README
|
2015-11-25 03:05:49 +01:00 |
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62a8253244
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Introduced Schwartz screening in map_get
|
2015-11-16 22:08:36 +01:00 |
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1e336aeca1
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Added Schwartz in AOs
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2015-11-16 20:13:06 +01:00 |
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0c84015982
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Added level shift in Hartree-Fock
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2015-11-16 19:00:49 +01:00 |
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e033596481
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Corrected Hartree-Fock MOs when not converged
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2015-11-13 10:51:03 +01:00 |
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696dcafed8
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Update readme
|
2015-11-08 21:02:55 +01:00 |
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5470e05913
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Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
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1363b436e3
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Accelerated pseudopotentials
|
2015-10-16 14:33:57 +02:00 |
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57b9f1d0c2
|
Merge branch 'master' of github.com:scemama/quantum_package
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2015-10-13 09:27:14 +02:00 |
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dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +02:00 |
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f04e6619a5
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Memory allocation bug in Huckel guess corrected
|
2015-09-22 13:35:42 +02:00 |
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8b8946f1e3
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OpenMP reduction bug for large systems solved
|
2015-09-22 13:05:42 +02:00 |
|
Thomas Applencourt
|
006c28f4ee
|
Fix error in doc path
|
2015-07-28 17:31:54 +02:00 |
|
Thomas Applencourt
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1c35435ea6
|
Fixing doc in double
|
2015-07-28 17:18:45 +02:00 |
|
Thomas Applencourt
|
97c0dcf40b
|
Fix qp_install_module
|
2015-07-28 17:02:00 +02:00 |
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