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Commit Graph

1127 Commits

Author SHA1 Message Date
d27d69fbb8 Merge branch 'master' of github.com:scemama/quantum_package 2017-06-03 00:09:39 +02:00
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
840fe12c9d Fixed JM-MRPT2 2017-05-31 19:03:49 +02:00
4fe9c8d844 Fixed wrong assert 2017-05-31 17:50:59 +02:00
0fdd35c934 Fixed MP2_wf 2017-05-31 02:03:29 +02:00
scemama
7cd0804147 Fixed 2017-05-27 23:31:05 +02:00
12d7dafa2f Fixed Davdison parallel 2017-05-26 14:00:41 +02:00
00d0e39193 Fixed CAS_SD parallel 2017-05-24 17:28:50 +02:00
b0930741b7 Fixed Davidson with int8 messages 2017-05-24 17:13:03 +02:00
scemama
70d52c126a Larges messages for 100M 2017-05-24 15:24:20 +02:00
0ae7dfc224 Accelerated OCaml Psi messages 2017-05-18 18:53:55 +02:00
ce623221cd Reduced stask size 2017-05-18 15:05:36 +02:00
ea70831a90 Fixed assert 2017-05-18 14:36:06 +02:00
625decb5ed Set HWM to 1 in ZMQ 2017-05-18 14:11:22 +02:00
ef5f905afc Dissymmetrized u0Hu0: less memory and communication 2017-05-18 11:25:00 +02:00
b236949b9c Fixed density_matrix 2017-05-17 22:48:24 +02:00
7855e4c07b Distributed davidson for >100k dets 2017-05-17 21:28:34 +02:00
ca4ad5687b Parallelized psi_energy 2017-05-17 21:23:03 +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
3d51dde718 ASSERT Fixed 2017-05-16 15:32:48 +02:00
c06a4c2ecd Fixed u0Hu0 2017-05-16 10:42:14 +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
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
a1367c13bc Merge branch 'LCPQ-master' 2017-05-10 01:35:03 +02:00
500bf757e3 Introduced Abort Keyword 2017-05-10 00:04:34 +02:00
cbafcb5f55 Restored PUSH/PULL 2017-05-09 21:34:01 +02:00
016402350f Print seconds in PT2 stoch 2017-05-09 15:45:13 +02:00
TApplencourt
414aa32463 Add Read / Write for Nuclear Repulsion (usefull for PBC) 2017-05-08 16:27:29 +00:00
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
8171f921df Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 11:33:01 +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
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
be00409eaf Fixed minor bugs 2017-05-02 16:43:55 +02:00
23d7794109 Cleaned correlation_energy_ratio_max 2017-04-21 23:14:38 +02:00
98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
20f2fff7b2 Merge scemama 2017-04-20 18:04:51 +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