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Commit Graph

2476 Commits

Author SHA1 Message Date
TApplencourt
7a455d8fd6 Add plugings to read the Molecular integrals 2017-05-08 16:38:51 +00:00
TApplencourt
414aa32463 Add Read / Write for Nuclear Repulsion (usefull for PBC) 2017-05-08 16:27:29 +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
Thomas Applencourt
cd4ea7dd54 Merge pull request #191 from scemama/master
Cleaned correlation_energy_ratio_max
2017-04-21 16:40:49 -05:00
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
Thomas Applencourt
19b58fd31b Merge pull request #190 from anbenali/master
Fix comment
2017-04-21 14:23:17 -05:00
Anouar Benali
ae141f6634 Fix comment 2017-04-21 12:24:56 -05:00
Thomas Applencourt
c42f9a5e8b Merge pull request #189 from anbenali/master
Fix THE QMCPACK Determinant print
2017-04-21 11:20:02 -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
Anthony Scemama
35e15da890 Merge pull request #187 from scemama/master
Accelerated Davidson
2017-04-20 19:28:17 +02:00
9e32c9250e Merge branch 'LCPQ-master'
Conflicts:
	scripts/module/module_handler.py
2017-04-20 19:20:09 +02:00
98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
6882c915d8 Cleaning 2017-04-20 19:02:46 +02:00
c9cf03479a Merge some changes 2017-04-20 18:38:31 +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
040c1b70fd Merge pull request #188 from LCPQ/revert-186-master
Revert "merge with main branch"
2017-04-20 08:58:30 +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
a9414b4a64 Better load balancing in Davidson 2017-04-19 20:46:09 +02:00
9957279967 Better load balancing in Davidson 2017-04-19 20:22:37 +02:00