500bf757e3
Introduced Abort Keyword
2017-05-10 00:04:34 +02:00
ff20894479
Simplified PT2 stoch
2017-05-09 23:26:27 +02:00
cbafcb5f55
Restored PUSH/PULL
2017-05-09 21:34:01 +02:00
92832b8ed6
Fixed pt2 stoch
2017-05-09 21:21:16 +02:00
04e1a90c6a
PT2 stoch fixed, new algo teeth
2017-05-09 19:17:07 +02:00
3897f1f154
Fixed PT2 stoch
2017-05-09 17:55:15 +02:00
016402350f
Print seconds in PT2 stoch
2017-05-09 15:45:13 +02:00
TApplencourt
7a455d8fd6
Add plugings to read the Molecular integrals
2017-05-08 16:38:51 +00:00
4cfe1cbefc
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 16:11:24 +02:00
172d38a04e
Using 50 comb teeth in pt2 stoch
2017-05-05 16:11:11 +02:00
85deec25a8
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 16:03:57 +02:00
f9b9b9a876
Fixed tests
2017-05-05 15:54:08 +02:00
78fe5aeda6
Reduced deterministic set in pt2 stoch
2017-05-05 15:24:04 +02:00
49b413f486
Fixed PT2 stoch
2017-05-05 15:08:51 +02:00
8171f921df
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 11:33:01 +02:00
4a043229b7
Killed sort bottleneck in selection
2017-05-05 11:32:17 +02:00
7f32fab829
Added quicksort
2017-05-05 10:21:31 +02:00
7ddeb37e92
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 00:20:09 +02:00
73ce5610b3
heap sort
2017-05-05 00:19:33 +02:00
f84b64bb7f
Adjusted send/receive buffers
2017-05-04 23:36:10 +02:00
e0812d4b41
Removed IPC
2017-05-04 15:51:33 +02:00
b82bbdab73
Added JM-MRPT2 program
2017-05-04 09:54:07 +02:00
ed18b3a103
Fixed Travis
2017-05-03 22:32:17 +02:00
ce10c5052c
Travis bug
2017-05-03 21:15:54 +02:00
8288437ae6
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
c62302002e
Promela model
2017-05-02 22:53:59 +02:00
ff5f7d98c0
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-02 16:46:38 +02:00
592f978e62
Fixed bugs with correlation_energy_ratio
2017-05-02 16:46:31 +02:00
be00409eaf
Fixed minor bugs
2017-05-02 16:43:55 +02:00
2454862cb0
Working on print in pt2 stoch
2017-04-24 18:20:45 +02:00
963097e5d6
Merge
2017-04-21 23:33:35 +02:00
6fc08e610d
Forgot file
2017-04-21 23:18:09 +02:00
23d7794109
Cleaned correlation_energy_ratio_max
2017-04-21 23:14:38 +02:00
Anthony Scemama
4dd50301f1
Merge Anouar ( #53 )
...
* Fix THE QMCPACK Determinant print
* Add correlation_energy_ratio_max as an exit criterion
* Fix Print
* Fix ENDIF
* Fix comment
2017-04-21 22:34:25 +02:00
Anouar Benali
ae141f6634
Fix comment
2017-04-21 12:24:56 -05:00
Anouar Benali
5de188d963
Fix ENDIF
2017-04-21 10:51:53 -05:00
Anouar Benali
d4cb0b24a8
Fix Print
2017-04-21 10:30:34 -05:00
Anouar Benali
b79ff2ee6b
Add correlation_energy_ratio_max as an exit criterion
2017-04-21 10:16:20 -05:00
Anouar Benali
068d9d5542
Fix THE QMCPACK Determinant print
2017-04-21 09:44:26 -05:00
98f3692f4c
Merged scemama-master
2017-04-20 19:18:16 +02:00
20f2fff7b2
Merge scemama
2017-04-20 18:04:51 +02:00
5b8e54825a
CRLF
2017-04-20 17:50:43 +02:00
a129ab0c73
Fixes before merge
2017-04-20 17:35:50 +02:00
Anthony Scemama
a2750bb55c
Revert "merge with main branch"
2017-04-20 08:48:06 +02:00
Anthony Scemama
ca973a1e92
Revert "Bugs to fix ( #50 )" ( #51 )
...
This reverts commit 94f01c0892
2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892
Bugs to fix ( #50 )
...
* Add config for knl
* Add mising readme
* Add .gitignore
* Add pseudo to qp_convert
* Working pseudo
* Dressed matrix for pt2 works for one state
* now eigenfunction of S^2
* minor modifs in printing
* Fixed the perturbation with psi_ref instead of psi_det
* Trying do really fo sin free multiple excitations
* Beginning to merge MRCC and MRPT
* final version of MRPT, at least I hope
* Fix 404: Update Zlib Url.
* Delete ifort_knl.cfg
* Update module_handler.py
* Update pot_ao_pseudo_ints.irp.f
* Update map_module.f90
* Restaure map_module.f90
* Update configure
* Update configure
* Update sort.irp.f
* Update sort.irp.f
* Update selection.irp.f
* Update selection.irp.f
* Update dressing.irp.f
* TApplencourt IRPF90 -> LCPQ
* Remove `irpf90.make` in dependency
* Update configure
* Missing PROVIDE
* Missing PROVIDE
* Missing PROVIDE
* Missing PROVIDE
* Update configure
* pouet
* density based mrpt2
* debugging FOBOCI
* Added SCF_density
* New version of FOBOCI
* added density.irp.f
* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
* added track_orb.irp.f
* minor changes
* minor modifs in FOBOCI
* med
* Minor changes
* minor changes
* strange things in MRPT
* minor modifs
mend
* Fix #185 (Graphviz API / Python 2.6)
* beginning to debug dft
* fixed the factor 2 in lebedev
* DFT integration works for non overlapping densities
* DFT begins to work with lda
* KS LDA is okay
* added core integrals
* mend
* Beginning logn range integrals
* Trying to handle two sets of integrals
* beginning to clean erf integrals
* Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
b12e898b11
Fixed selection
2017-04-19 16:21:02 +02:00
1ac36ab762
Accelerated selection
2017-04-19 15:31:12 +02:00
Emmanuel Giner
3e12b2f359
Handling of two different mo and ao integrals map
2017-04-17 12:41:00 +02:00
04e9918b90
Davidson ZMQ OK
2017-04-17 01:36:16 +02:00
Emmanuel Giner
bf2e02dc9d
beginning to clean erf integrals
2017-04-16 22:49:38 +02:00
Emmanuel Giner
1bb2d5ebcd
Trying to handle two sets of integrals
2017-04-15 19:15:10 +02:00
Emmanuel Giner
5da6b38206
Merge branch 'master' of https://github.com/eginer/quantum_package
2017-04-14 19:23:19 +02:00
Emmanuel Giner
63b59f7d30
med
2017-04-14 19:10:18 +02:00
Emmanuel Giner
59cb6c4402
added core integrals
2017-04-14 19:08:39 +02:00
7a09448f62
OpenMP davidson
2017-04-14 18:11:02 +02:00
Emmanuel Giner
1df5dced1e
KS LDA is okay
2017-04-14 17:33:35 +02:00
Emmanuel Giner
5b8175e818
DFT begins to work with lda
2017-04-14 12:50:27 +02:00
2e65943c0b
Bug corrected in selection tasks
2017-04-14 12:04:21 +02:00
Emmanuel Giner
226ca23af8
DFT integration works for non overlapping densities
2017-04-14 01:16:21 +02:00
6d30e194b8
working on davidson
2017-04-13 20:04:35 +02:00
Emmanuel Giner
b0a3c73b89
fixed the factor 2 in lebedev
2017-04-13 18:32:14 +02:00
Emmanuel Giner
03c50ebd2f
merged with toto
2017-04-13 16:27:08 +02:00
Emmanuel Giner
dab0f90731
beginning to debug dft
2017-04-13 14:55:10 +02:00
2d9b3573b1
Inactives deactivated in MRCC
2017-04-13 00:47:44 +02:00
e0183e998c
Fixed CASSD
2017-04-12 20:23:04 +02:00
11aeaa91c7
Removed integer*2
2017-04-12 19:50:56 +02:00
1d6593a288
pedantic changes
2017-04-12 19:29:21 +02:00
1f96871534
Fixed memory bugs
2017-04-12 18:44:20 +02:00
7af4c3705b
Fixed travis
2017-04-12 16:07:29 +02:00
4103b1d3e1
Bug in pt2 stoch
2017-04-12 15:32:02 +02:00
ae7b7024de
Corrcted output in pt2_stoch
2017-04-12 15:11:47 +02:00
174144f357
pt2_stoch
2017-04-12 15:08:41 +02:00
d89cbacca5
Compiles with gfortran
2017-04-12 15:05:48 +02:00
06efe7ca16
Added -state option to qp_edit
2017-04-12 14:46:12 +02:00
a9f225ef89
Added delay in ZMQ
2017-04-10 16:43:17 +02:00
c22289ece5
Delay in zmq
2017-04-10 16:21:35 +02:00
386b83a2ae
Reduced nb of threads
2017-04-08 21:11:24 +02:00
93f750d38f
Fixed density matrix
2017-04-07 18:01:57 +02:00
f5903b960c
Debug in davidson
2017-04-01 00:14:09 +02:00
60164de0c0
Accelerated selection
2017-03-30 01:13:27 +02:00
loos
f7da26ff09
add DIIS algorithm for Roothaan-Hall SCF procedure
2017-03-29 22:21:46 +02:00
Emmanuel Giner
65a7de3182
minor modifs
...
mend
2017-03-27 15:29:19 +02:00
Emmanuel Giner
6e91ca9104
minor modifs
...
mend
2017-03-27 15:28:20 +02:00
Emmanuel Giner
c289a410f7
merged toto
2017-03-27 15:15:46 +02:00
3d21999c7e
ZMQ checks
2017-03-25 11:57:06 +01:00
Emmanuel Giner
7fb1132b86
strange things in MRPT
2017-03-24 22:49:59 +01:00
Emmanuel Giner
3c9c51ad12
merged
2017-03-24 22:32:52 +01:00
Emmanuel Giner
89ae9650aa
minor changes
2017-03-24 22:31:06 +01:00
2cd4a513dc
Accelerated Davidson MRCC
2017-03-23 15:41:27 +01:00
78198688ef
Perturbative Triples
2017-03-23 14:48:21 +01:00
Emmanuel Giner
11172c8439
Minor changes
2017-03-20 17:27:23 +01:00
57c5892d47
Plumbing
2017-03-20 16:53:09 +01:00
Emmanuel Giner
f188250b24
merged files
2017-03-20 16:34:57 +01:00
Emmanuel Giner
3b8239976a
minor modifs in FOBOCI
2017-03-20 16:21:00 +01:00
767906a051
Localized MOs
2017-03-20 12:11:54 +01:00
99bcc9c04a
Removed OpenMP in pseudos
2017-03-17 18:45:52 +01:00
Emmanuel Giner
cf55bf8093
Merge branch 'master' of https://github.com/eginer/quantum_package
2017-03-17 16:23:03 +01:00
Emmanuel Giner
3426fdc10a
minor changes
2017-03-17 16:20:37 +01:00
Emmanuel Giner
d93d28360f
added track_orb.irp.f
2017-03-17 16:17:34 +01:00
010afbc4f6
Perturbative triples deactivated
2017-03-17 12:17:05 +01:00
Emmanuel Giner
65fb9bce6e
Merge branch 'master' of https://github.com/eginer/quantum_package
2017-03-17 11:50:43 +01:00
Emmanuel Giner
dd981ed4e9
Merge branch 'master' of https://github.com/eginer/quantum_package
2017-03-17 11:47:11 +01:00
Emmanuel Giner
e8e7985429
minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
2017-03-17 11:46:43 +01:00
Emmanuel Giner
ffb8338487
added density.irp.f
2017-03-17 11:45:35 +01:00
Emmanuel Giner
c5cc7e4d47
New version of FOBOCI
2017-03-17 11:40:48 +01:00
Emmanuel Giner
8885297493
Added SCF_density
2017-03-16 21:21:45 +01:00
Emmanuel Giner
a72b890b92
debugging FOBOCI
2017-03-16 21:21:27 +01:00
abf9073a69
Fixed pt2 stoch print
2017-03-13 01:04:48 +01:00
fce537fea9
Introduced PT2stoch
2017-03-13 00:26:21 +01:00
7c8201a950
Added DDCI
2017-03-11 11:15:01 +01:00
0aadde30a0
OMP atomic
2017-03-06 18:55:53 +01:00
eccf1ca93b
Fixed MRCC
2017-03-06 13:25:06 +01:00
61fd771687
Merge branch 'master' of github.com:scemama/quantum_package
2017-03-06 13:20:07 +01:00
2edaf7acd2
Corrected print norm in mrcc
2017-03-06 13:20:02 +01:00
8459b325ee
Convergence mrcc
2017-03-06 13:18:53 +01:00
9ae8a25ab0
Fixed stoch
2017-03-03 23:14:04 +01:00
8da52b8f59
Fixed communications
2017-03-03 22:20:57 +01:00
11932f5540
Fixed FCI_ZMQ
2017-03-03 12:02:21 +01:00
8a5a671e31
Reduced error in MRCC
2017-03-03 10:41:55 +01:00
feb9752ecb
Accelerated distributed Davidson
2017-03-01 01:19:17 +01:00
ff05b13259
Update tasks
2017-02-28 14:46:32 +01:00
af7032cf0a
Save wf after selection
2017-02-27 21:33:29 +01:00
6437b08cd4
Fixed MRCC
2017-02-27 20:30:56 +01:00
97a7a48a83
Fixed MRCC
2017-02-27 20:29:15 +01:00
1977e5b3c8
Fixed MRCC
2017-02-27 20:27:58 +01:00
c9fe212503
Merge branch 'master' of github.com:scemama/quantum_package
2017-02-27 12:31:52 +01:00
8b1d083de9
Memory in Davidson
2017-02-27 12:31:41 +01:00
9d2c209c05
target_pt2_ratio_cassd.irp.f
2017-02-14 15:44:39 +01:00
c390ee3266
Format in print
2017-02-13 00:04:03 +01:00
da50bc6f72
Provide fragment count
2017-02-12 09:37:00 +01:00
63130aa627
Fixed travis
2017-02-10 23:46:14 +01:00
Anthony Scemama
4ddd03bde2
Merge pull request #48 from garniron/master
...
fragmentation bug in selection.irp.f
2017-02-10 22:12:52 +01:00
Yann Garniron
3fd719ed7e
fragmentation bug in selection.irp.f
2017-02-10 19:52:44 +01:00
9354d7f5f1
Fixed many bugs
2017-02-10 03:24:12 +01:00
1bea2ef2d5
Fixed selection
2017-02-10 01:35:03 +01:00
92d7bbd57e
Fixed PT2 stoch: fragments broken
2017-02-10 00:50:37 +01:00
9a7db910d9
Fixed distributed Davidson
2017-02-08 20:54:15 +01:00
Emmanuel Giner
4e0c71df10
density based mrpt2
2017-02-06 21:28:01 +01:00
Emmanuel Giner
de209b3fa8
pouet
2017-02-03 11:51:22 +01:00
20edbbd777
More frequent teeth updates
2017-02-01 22:25:27 +01:00
245a2a90ed
Fixed Travis
2017-02-01 21:52:37 +01:00
ca6672c250
Removed PUSH/PULL
2017-02-01 21:46:20 +01:00
5f2407ce22
Fixed Travis warning
2017-02-01 21:39:34 +01:00
6ea3216b98
Fixed MRCEPA0
2017-02-01 21:07:26 +01:00
d1507c937a
Optimized selection
2017-02-01 20:49:21 +01:00
b6b8f7bcba
Accelerated selection
2017-02-01 18:57:20 +01:00
1dfc8979be
Reduced nb of tooth fillings
2017-02-01 17:53:53 +01:00
fe5f640346
Corrected bug in pt2stoch
2017-02-01 17:00:39 +01:00
ca0f0732c2
Corrected bug in pt2_find
2017-02-01 16:35:47 +01:00
