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Commit Graph

215 Commits

Author SHA1 Message Date
madgal
7a6c29cb70 Updated fci_zmq.irp.f
Updated to include calls to fci_iterations and save n_det, energy, and pt2
2017-06-13 11:11:16 -05:00
madgal
86750d788b Updated NEEDED_CHILDREN_MODULES
Updated to include FCI_Iteration for saving info
2017-06-13 11:07:05 -05:00
ce623221cd Reduced stask size 2017-05-18 15:05:36 +02:00
625decb5ed Set HWM to 1 in ZMQ 2017-05-18 14:11:22 +02:00
5e920a33d1 Reduced memory 2017-05-18 11:35:01 +02:00
be8c3b3c4c Fixed davidson slave 2017-05-17 22:49:15 +02:00
be733d8f12 Fixed Davdison slave 2017-05-17 09:23:16 +02:00
05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
767074ab95 Added runtime checks 2017-05-16 09:17:16 +02:00
1c3d8f6a09 Fixed bug in u0Hu0 2017-05-15 12:33:41 +02:00
bdd1985ded Commented out sqrt(N) algorithm 2017-05-11 17:28:27 +02:00
7801c57de9 Fixed bug in selection 2017-05-11 10:56:33 +02:00
2a6b86d0ac Fixes previous commit 2017-05-10 22:11:42 +02:00
a08d0ad220 Debug in push/pull 2017-05-10 22:09:53 +02:00
7716ed24d1 Memory leak 2017-05-10 21:50:25 +02:00
60c4bac5ce Fixed segfault 2017-05-10 21:33:53 +02:00
b3e3e926a5 Fixed 2017-05-10 20:56:47 +02:00
e1b090b76b Fixed selection 2017-05-10 20:42:14 +02:00
859aa648fc Accelerated selection : no more O(N2) 2017-05-10 15:06:03 +02:00
ed7aeac2f6 Cleaned PT2 stoch 2017-05-10 01:34:29 +02:00
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
172d38a04e Using 50 comb teeth in pt2 stoch 2017-05-05 16:11:11 +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
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
73ce5610b3 heap sort 2017-05-05 00:19:33 +02:00
e0812d4b41 Removed IPC 2017-05-04 15:51:33 +02:00
ed18b3a103 Fixed Travis 2017-05-03 22:32:17 +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
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
6882c915d8 Cleaning 2017-04-20 19:02:46 +02:00
c9cf03479a Merge some changes 2017-04-20 18:38:31 +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