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Commit Graph

1152 Commits

Author SHA1 Message Date
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
9957279967 Better load balancing in Davidson 2017-04-19 20:22:37 +02:00
a28a9d7d33 Better load balancing in Davidson 2017-04-19 20:00:00 +02:00
cbf8c54d70 Parallelization of Davidson 2017-04-19 19:45:18 +02:00
27d07d7676 Fixed distributed Davdison 2017-04-19 16:44:34 +02:00
225afd19e6 Tuning 2017-04-19 16:38:05 +02:00
b12e898b11 Fixed selection 2017-04-19 16:21:02 +02:00
9b4131139b Fixed selection sort 2017-04-19 15:44:24 +02:00
1ac36ab762 Accelerated selection 2017-04-19 15:31:12 +02:00
69a747fde0 Tuned N_int 2017-04-19 13:06:54 +02:00
48f51a71ce Fixed Davidson 2017-04-19 12:24:09 +02:00
dd59338083 Working on davidson 2017-04-19 12:08:37 +02:00
0af043390c Tuned davidson 2017-04-18 18:55:51 +02:00
b4aef21b50 Tuned davidson 2017-04-18 18:41:07 +02:00
df95c1af1c Corrected memory leak in Davidson 2017-04-18 18:22:47 +02:00
6d3a801d0e Parallelization of Davidson 2017-04-18 16:46:08 +02:00
dc5e5f024d fixed Davidson 2017-04-18 16:25:37 +02:00
6b49eb5906 Fixed Davidson 2017-04-18 15:27:26 +02:00
ae0815bfac Removed CSC array 2017-04-18 14:52:23 +02:00
fd2f7f3447 Changed defaults in Davidson 2017-04-18 00:32:22 +02:00
3b2d23c745 Fixed CSC 2017-04-18 00:18:59 +02:00
a888564851 CSC storage for singles alpha 2017-04-18 00:17:16 +02:00
9e454d267b CSC storage for singles alpha 2017-04-18 00:02:01 +02:00
fd882fc0c9 Radix sort for negative numbers 2017-04-17 22:59:12 +02:00
Emmanuel Giner
3e12b2f359 Handling of two different mo and ao integrals map 2017-04-17 12:41:00 +02:00
dc2481c966 Less memory in Davdison 2017-04-17 03:58:02 +02:00
30d529aeb2 Less memory in Davdison 2017-04-17 02:54:19 +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
d72440a44c Working on Davdison 2017-04-16 22:23:11 +02:00
c30bdd34b8 fixed Davidson 2017-04-16 12:08:12 +02:00
957fa694e2 Debugged Davidson for large Ndet 2017-04-16 03:24:03 +02:00
9d3d843bc7 Debugged Davidson for large Ndet 2017-04-16 01:28:35 +02:00
fd6af192b2 Davidson OK 2017-04-15 01:07:38 +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
54abf1ddc4 Beginning logn range integrals 2017-04-14 19:23:12 +02:00
Emmanuel Giner
63b59f7d30 med 2017-04-14 19:10:18 +02:00
Emmanuel Giner
04bb08be96 mend 2017-04-14 19:09:50 +02:00
bddd875af7 OpenMP davidson 2017-04-14 18:16:31 +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
923eec3c25 OpenMP davidson 2017-04-14 16:49:08 +02:00
23685ab5d0 New Davidson OK 2017-04-14 15:41:35 +02:00
3a824d5d0a New Davidson OK 2017-04-14 15:04:29 +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
26c591c183 Fast davidson 2017-04-14 11:18:13 +02:00
77f38a94a2 working on davidson 2017-04-14 11:09:55 +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
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
6469a6547f openmp 2017-04-12 15:39:16 +02:00
d89cbacca5 Compiles with gfortran 2017-04-12 15:05:48 +02:00
a9f225ef89 Added delay in ZMQ 2017-04-10 16:43:17 +02:00
e00a631641 Delay in zmq 2017-04-10 16:25:45 +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
5261a572e7 More ZMQ threads 2017-04-07 18:58:08 +02:00
93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
7c8506386f Same spin OK 2017-04-02 16:42:32 +02:00
f5903b960c Debug in davidson 2017-04-01 00:14:09 +02:00
d8b5cd06a6 Optimized get_spin_single_excitations 2017-03-30 15:26:29 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +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
f8da3159f0 Merge branch 'master' of github.com:scemama/quantum_package 2017-03-25 11:57:12 +01:00
3d21999c7e ZMQ checks 2017-03-25 11:57:06 +01:00
1ae57b97f8 Temporary fix for parallel davdison 2017-03-25 11:56:08 +01:00