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quantum_package
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1023 Commits

Author SHA1 Message Date
Anthony Scemama c49720fdae Trying to fix travis 2017-06-06 00:51:40 +02:00
Anthony Scemama b2e978c170 Trying to fox travis 2017-06-06 00:39:35 +02:00
Anthony Scemama d54d64ded8 Trying to fix travis 2017-06-06 00:26:47 +02:00
Anthony Scemama 7e1ada6338 Raised rcond in DIIS 2017-06-06 00:15:01 +02:00
Anthony Scemama 94828d8fb8 Removed dsyevd 2017-06-03 01:23:59 +02:00
Anthony Scemama 2ce0e5d490 Fixed Travis 2017-06-03 01:14:20 +02:00
Anthony Scemama 7bd75d687b Safer dsyevd 2017-06-03 00:45:44 +02:00
Anthony Scemama badf770d2b Fixed travis 2017-06-03 00:21:42 +02:00
Anthony Scemama d27d69fbb8 Merge branch 'master' of github.com:scemama/quantum_package 2017-06-03 00:09:39 +02:00
Anthony Scemama f3ce7d3cfb Fine tuned SCF 2017-06-03 00:09:02 +02:00
Anthony Scemama de4ba1961f Finalized DIIS 2017-06-02 23:53:44 +02:00
Anthony Scemama 54b5e86608 Fixed for closed shells 2017-06-02 22:49:42 +02:00
Anthony Scemama d56c998b2a Merge branch 'master' of github.com:pfloos/quantum_package into titou 2017-06-02 14:58:06 +02:00
Pierre-Francois Loos e15fbd2371 Almost working 2017-06-02 14:56:34 +02:00
Anthony Scemama bd14aac9bf (T) 2017-06-02 01:15:29 +02:00
Anthony Scemama 673747d530 Changed Primitive.ml into GaussianPrimitive.ml 2017-05-31 23:47:18 +02:00
Anthony Scemama 840fe12c9d Fixed JM-MRPT2 2017-05-31 19:03:49 +02:00
Anthony Scemama 9c234b2d46 Minor changes in mp2 2017-05-31 02:34:54 +02:00
Anthony Scemama 0fdd35c934 Fixed MP2_wf 2017-05-31 02:03:29 +02:00
Anthony Scemama 1032e132a3 Fixed CASSD 2017-05-31 01:23:38 +02:00
Anthony Scemama 4b0021d47f Fixed CASSD 2017-05-31 01:12:06 +02:00
Anthony Scemama a766aae544 Integer 8 2017-05-30 14:32:27 +02:00
Anthony Scemama b2a5d497a0 Cleaning in PT2 stoch 2017-05-30 14:31:41 +02:00
scemama 7cd0804147 Fixed 2017-05-27 23:31:05 +02:00
Anthony Scemama 00d0e39193 Fixed CAS_SD parallel 2017-05-24 17:28:50 +02:00
Anthony Scemama 20e7a23ef7 Fixed pseudos 2017-05-24 15:24:51 +02:00
scemama 70d52c126a Larges messages for 100M 2017-05-24 15:24:20 +02:00
scemama f80807b163 Use recv8 and snd8 in ZMQ for large wf 2017-05-24 00:06:31 +02:00
Anthony Scemama 2fd46841ae Fixed selection CASSD slave 2017-05-23 19:30:51 +02:00
Anthony Scemama 0de5cafcc0 Fixed selection 2017-05-19 14:38:48 +02:00
Anthony Scemama c518bcff0e phasemask is integer*4 2017-05-19 14:21:21 +02:00
Anthony Scemama 0ae7dfc224 Accelerated OCaml Psi messages 2017-05-18 18:53:55 +02:00
Anthony Scemama e8f35b59d4 Reduced memory (phasemask) 2017-05-18 17:54:37 +02:00
Anthony Scemama ce623221cd Reduced stask size 2017-05-18 15:05:36 +02:00
Anthony Scemama 625decb5ed Set HWM to 1 in ZMQ 2017-05-18 14:11:22 +02:00
Anthony Scemama 5e920a33d1 Reduced memory 2017-05-18 11:35:01 +02:00
Anthony Scemama be8c3b3c4c Fixed davidson slave 2017-05-17 22:49:15 +02:00
Anthony Scemama be733d8f12 Fixed Davdison slave 2017-05-17 09:23:16 +02:00
Anthony Scemama e1dbd6795d Fixed for new IRPF90 2017-05-16 16:58:24 +02:00
Anthony Scemama 05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
Anthony Scemama 767074ab95 Added runtime checks 2017-05-16 09:17:16 +02:00
Anthony Scemama 1c3d8f6a09 Fixed bug in u0Hu0 2017-05-15 12:33:41 +02:00
Anthony Scemama bdd1985ded Commented out sqrt(N) algorithm 2017-05-11 17:28:27 +02:00
Anthony Scemama 7801c57de9 Fixed bug in selection 2017-05-11 10:56:33 +02:00
Anthony Scemama 2a6b86d0ac Fixes previous commit 2017-05-10 22:11:42 +02:00
Anthony Scemama a08d0ad220 Debug in push/pull 2017-05-10 22:09:53 +02:00
Anthony Scemama 7716ed24d1 Memory leak 2017-05-10 21:50:25 +02:00
Anthony Scemama 60c4bac5ce Fixed segfault 2017-05-10 21:33:53 +02:00
Anthony Scemama b3e3e926a5 Fixed 2017-05-10 20:56:47 +02:00
Anthony Scemama e1b090b76b Fixed selection 2017-05-10 20:42:14 +02:00
Anthony Scemama 859aa648fc Accelerated selection : no more O(N2) 2017-05-10 15:06:03 +02:00
Anthony Scemama a1367c13bc Merge branch 'LCPQ-master' 2017-05-10 01:35:03 +02:00
Anthony Scemama ed7aeac2f6 Cleaned PT2 stoch 2017-05-10 01:34:29 +02:00
Anthony Scemama 500bf757e3 Introduced Abort Keyword 2017-05-10 00:04:34 +02:00
Anthony Scemama ff20894479 Simplified PT2 stoch 2017-05-09 23:26:27 +02:00
Anthony Scemama cbafcb5f55 Restored PUSH/PULL 2017-05-09 21:34:01 +02:00
Anthony Scemama 92832b8ed6 Fixed pt2 stoch 2017-05-09 21:21:16 +02:00
Anthony Scemama 04e1a90c6a PT2 stoch fixed, new algo teeth 2017-05-09 19:17:07 +02:00
Anthony Scemama 3897f1f154 Fixed PT2 stoch 2017-05-09 17:55:15 +02:00
Anthony Scemama 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
Anthony Scemama 4cfe1cbefc Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 16:11:24 +02:00
Anthony Scemama 172d38a04e Using 50 comb teeth in pt2 stoch 2017-05-05 16:11:11 +02:00
Anthony Scemama 85deec25a8 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 16:03:57 +02:00
Anthony Scemama f9b9b9a876 Fixed tests 2017-05-05 15:54:08 +02:00
Anthony Scemama 78fe5aeda6 Reduced deterministic set in pt2 stoch 2017-05-05 15:24:04 +02:00
Anthony Scemama 49b413f486 Fixed PT2 stoch 2017-05-05 15:08:51 +02:00
Anthony Scemama 8171f921df Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 11:33:01 +02:00
Anthony Scemama 4a043229b7 Killed sort bottleneck in selection 2017-05-05 11:32:17 +02:00
Anthony Scemama 7f32fab829 Added quicksort 2017-05-05 10:21:31 +02:00
Anthony Scemama 7ddeb37e92 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-05 00:20:09 +02:00
Anthony Scemama 73ce5610b3 heap sort 2017-05-05 00:19:33 +02:00
Anthony Scemama f84b64bb7f Adjusted send/receive buffers 2017-05-04 23:36:10 +02:00
Anthony Scemama e0812d4b41 Removed IPC 2017-05-04 15:51:33 +02:00
Anthony Scemama b82bbdab73 Added JM-MRPT2 program 2017-05-04 09:54:07 +02:00
Anthony Scemama ed18b3a103 Fixed Travis 2017-05-03 22:32:17 +02:00
Anthony Scemama ce10c5052c Travis bug 2017-05-03 21:15:54 +02:00
Anthony Scemama 8288437ae6 Improved CASSD and FCI 2017-05-03 19:23:12 +02:00
Anthony Scemama c62302002e Promela model 2017-05-02 22:53:59 +02:00
Anthony Scemama ff5f7d98c0 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-02 16:46:38 +02:00
Anthony Scemama 592f978e62 Fixed bugs with correlation_energy_ratio 2017-05-02 16:46:31 +02:00
Anthony Scemama be00409eaf Fixed minor bugs 2017-05-02 16:43:55 +02:00
Anthony Scemama 2454862cb0 Working on print in pt2 stoch 2017-04-24 18:20:45 +02:00
Anthony Scemama 963097e5d6 Merge 2017-04-21 23:33:35 +02:00
Anthony Scemama 6fc08e610d Forgot file 2017-04-21 23:18:09 +02:00
Anthony Scemama 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
Anthony Scemama 98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
Anthony Scemama 20f2fff7b2 Merge scemama 2017-04-20 18:04:51 +02:00
Anthony Scemama 5b8e54825a CRLF 2017-04-20 17:50:43 +02:00
Anthony Scemama 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
Anthony Scemama b12e898b11 Fixed selection 2017-04-19 16:21:02 +02:00
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama 2d9b3573b1 Inactives deactivated in MRCC 2017-04-13 00:47:44 +02:00
Anthony Scemama e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
Anthony Scemama 11aeaa91c7 Removed integer*2 2017-04-12 19:50:56 +02:00
Anthony Scemama 1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
Anthony Scemama 1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00
Anthony Scemama 7af4c3705b Fixed travis 2017-04-12 16:07:29 +02:00
Anthony Scemama 4103b1d3e1 Bug in pt2 stoch 2017-04-12 15:32:02 +02:00
Anthony Scemama ae7b7024de Corrcted output in pt2_stoch 2017-04-12 15:11:47 +02:00
Anthony Scemama 174144f357 pt2_stoch 2017-04-12 15:08:41 +02:00
Anthony Scemama d89cbacca5 Compiles with gfortran 2017-04-12 15:05:48 +02:00
Anthony Scemama 06efe7ca16 Added -state option to qp_edit 2017-04-12 14:46:12 +02:00
Anthony Scemama a9f225ef89 Added delay in ZMQ 2017-04-10 16:43:17 +02:00
Anthony Scemama c22289ece5 Delay in zmq 2017-04-10 16:21:35 +02:00
Anthony Scemama 386b83a2ae Reduced nb of threads 2017-04-08 21:11:24 +02:00
Anthony Scemama 93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
Anthony Scemama f5903b960c Debug in davidson 2017-04-01 00:14:09 +02:00
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama 2cd4a513dc Accelerated Davidson MRCC 2017-03-23 15:41:27 +01:00
Anthony Scemama 78198688ef Perturbative Triples 2017-03-23 14:48:21 +01:00
Emmanuel Giner 11172c8439 Minor changes 2017-03-20 17:27:23 +01:00
Anthony Scemama 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
Anthony Scemama 767906a051 Localized MOs 2017-03-20 12:11:54 +01:00
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama abf9073a69 Fixed pt2 stoch print 2017-03-13 01:04:48 +01:00
Anthony Scemama fce537fea9 Introduced PT2stoch 2017-03-13 00:26:21 +01:00
Anthony Scemama 7c8201a950 Added DDCI 2017-03-11 11:15:01 +01:00
Anthony Scemama 0aadde30a0 OMP atomic 2017-03-06 18:55:53 +01:00
Anthony Scemama eccf1ca93b Fixed MRCC 2017-03-06 13:25:06 +01:00
Anthony Scemama 61fd771687 Merge branch 'master' of github.com:scemama/quantum_package 2017-03-06 13:20:07 +01:00
Anthony Scemama 2edaf7acd2 Corrected print norm in mrcc 2017-03-06 13:20:02 +01:00
Anthony Scemama 8459b325ee Convergence mrcc 2017-03-06 13:18:53 +01:00
Anthony Scemama 9ae8a25ab0 Fixed stoch 2017-03-03 23:14:04 +01:00
Anthony Scemama 8da52b8f59 Fixed communications 2017-03-03 22:20:57 +01:00
Anthony Scemama 11932f5540 Fixed FCI_ZMQ 2017-03-03 12:02:21 +01:00
Anthony Scemama 8a5a671e31 Reduced error in MRCC 2017-03-03 10:41:55 +01:00
Anthony Scemama feb9752ecb Accelerated distributed Davidson 2017-03-01 01:19:17 +01:00
Anthony Scemama ff05b13259 Update tasks 2017-02-28 14:46:32 +01:00
Anthony Scemama af7032cf0a Save wf after selection 2017-02-27 21:33:29 +01:00
Anthony Scemama 6437b08cd4 Fixed MRCC 2017-02-27 20:30:56 +01:00
Anthony Scemama 97a7a48a83 Fixed MRCC 2017-02-27 20:29:15 +01:00
Anthony Scemama 1977e5b3c8 Fixed MRCC 2017-02-27 20:27:58 +01:00
Anthony Scemama c9fe212503 Merge branch 'master' of github.com:scemama/quantum_package 2017-02-27 12:31:52 +01:00
Anthony Scemama 8b1d083de9 Memory in Davidson 2017-02-27 12:31:41 +01:00
Anthony Scemama 9d2c209c05 target_pt2_ratio_cassd.irp.f 2017-02-14 15:44:39 +01:00
Anthony Scemama c390ee3266 Format in print 2017-02-13 00:04:03 +01:00
Anthony Scemama da50bc6f72 Provide fragment count 2017-02-12 09:37:00 +01:00
Anthony Scemama 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
Anthony Scemama 9354d7f5f1 Fixed many bugs 2017-02-10 03:24:12 +01:00
Anthony Scemama 1bea2ef2d5 Fixed selection 2017-02-10 01:35:03 +01:00
Anthony Scemama 92d7bbd57e Fixed PT2 stoch: fragments broken 2017-02-10 00:50:37 +01:00
Anthony Scemama 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
Anthony Scemama 20edbbd777 More frequent teeth updates 2017-02-01 22:25:27 +01:00
Anthony Scemama 245a2a90ed Fixed Travis 2017-02-01 21:52:37 +01:00
Anthony Scemama ca6672c250 Removed PUSH/PULL 2017-02-01 21:46:20 +01:00
Anthony Scemama 5f2407ce22 Fixed Travis warning 2017-02-01 21:39:34 +01:00
Anthony Scemama 6ea3216b98 Fixed MRCEPA0 2017-02-01 21:07:26 +01:00
Anthony Scemama d1507c937a Optimized selection 2017-02-01 20:49:21 +01:00
Anthony Scemama b6b8f7bcba Accelerated selection 2017-02-01 18:57:20 +01:00
Anthony Scemama 1dfc8979be Reduced nb of tooth fillings 2017-02-01 17:53:53 +01:00
Anthony Scemama fe5f640346 Corrected bug in pt2stoch 2017-02-01 17:00:39 +01:00
Anthony Scemama ca0f0732c2 Corrected bug in pt2_find 2017-02-01 16:35:47 +01:00
Anthony Scemama 832585a6ca Acceleration of pt2_find 2017-02-01 15:17:50 +01:00
Anthony Scemama 848fda1836 Fixed n_core 2017-02-01 14:15:18 +01:00
Anthony Scemama 17386004bd Acceleration of pt2_find 2017-02-01 14:06:57 +01:00
Anthony Scemama 3bbc3980c5 Corrected bug in pt2stoch 2017-02-01 11:39:59 +01:00
Anthony Scemama f56246b456 Merge branch 'master' of github.com:scemama/quantum_package 2017-02-01 11:29:38 +01:00
Anthony Scemama aac30f9b66 Removed PUSH/PULL 2017-02-01 11:29:17 +01:00
Thomas Applencourt 71c7f2619a Missing PROVIDE 2017-01-31 16:18:48 -06:00
Thomas Applencourt 78c47519da Missing PROVIDE 2017-01-31 16:07:41 -06:00
Thomas Applencourt c204a890de Missing PROVIDE 2017-01-31 16:01:06 -06:00
Thomas Applencourt 22afa1ea56 Missing PROVIDE 2017-01-31 15:55:28 -06:00
Anthony Scemama edc3cde211 Corrected bug in PT2 2017-01-31 21:52:31 +01:00
Anthony Scemama cdd59910ff Corrected for use with new irpf90 2017-01-31 21:48:47 +01:00
Anthony Scemama 67fded7d18 work on pt2 stoch 2017-01-30 20:15:28 +01:00
Anthony Scemama 097083db47 Repaired selection 2017-01-30 09:38:04 +01:00
Thomas Applencourt f850e2ff2b Update dressing.irp.f 2017-01-25 20:23:45 -06:00
Thomas Applencourt 1f42b7092a Update selection.irp.f 2017-01-25 20:19:34 -06:00
Thomas Applencourt 191df237d7 Update selection.irp.f 2017-01-25 20:14:11 -06:00
Anthony Scemama b08ced8741 Simplification 2017-01-25 18:52:44 +01:00
Anthony Scemama 9e73ed6b1c Efficient fragmentation 2017-01-25 17:42:25 +01:00
Anthony Scemama 27dd2420dd Bugs+fragments 2017-01-25 16:24:02 +01:00
Thomas Applencourt 6185049a20 Merge branch 'master' into master 2017-01-19 16:10:32 -06:00
Yann Garniron ca64c99c38 Merge branch 'master' of https://github.com/scemama/quantum_package 2017-01-18 16:06:48 +01:00
Anthony Scemama 9ef173e058 Amazing new things 2017-01-18 16:06:23 +01:00
Yann Garniron 786be9222e merge with scemama master 2017-01-18 16:02:29 +01:00
Yann Garniron 1045bed51e Forgot pt2_stoch 2017-01-18 15:59:14 +01:00
Yann Garniron 48adebac20 bug correction - fixed zlib link 2017-01-18 15:53:51 +01:00
Yann GARNIRON 042024f424 teeth filling 2017-01-18 08:42:17 +01:00
Anthony Scemama ffe7eb1fae Forgot pt2_stoch.irp.f 2017-01-16 18:51:01 +01:00
Anthony Scemama 9d754cdaee PT2 stoch OK 2017-01-16 18:19:00 +01:00
Anthony Scemama 2fe656d418 Cochonneries 2017-01-16 16:31:49 +01:00
Yann Garniron e93cd9cf32 results given during iteration 2017-01-16 14:05:24 +01:00
Anthony Scemama 89154c665a Merge branch 'garniron-master' into develop 2017-01-13 13:20:26 +01:00
Anthony Scemama 252e604e7b Dos2Unix 2017-01-13 13:18:59 +01:00
Yann Garniron 4908a68983 fixed fragmentation 2017-01-13 08:15:36 +01:00
Yann Garniron 28f1c57697 removed single selection 2017-01-12 17:34:42 +01:00
Yann Garniron 414a798168 merge with MASTER 2017-01-12 16:48:34 +01:00
Yann Garniron 9e11ebdc72 Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 
Conflicts:
	plugins/Full_CI_ZMQ/selection_double.irp.f
	src/Davidson/diagonalization_hs2.irp.f
 2017-01-12 16:19:39 +01:00
Yann Garniron c525fddf44 forgot file 2017-01-12 15:46:10 +01:00
Yann Garniron fb1fa1af38 hard-coded fragmentation of first generators 2017-01-12 15:09:27 +01:00
Anthony Scemama 3979677a82 MRSC2 no amplitudes 2017-01-11 15:04:00 +01:00
Yann Garniron 6881056eaf pt2 slave 2017-01-05 15:27:05 +01:00
Yann Garniron 5f21ec66e2 working 2017-01-04 14:44:18 +01:00
Yann Garniron d1e52144d3 bias at long runtime 2017-01-04 13:41:37 +01:00
Yann Garniron e1d014aa41 init 2017-01-04 10:06:41 +01:00
Anthony Scemama 0ef200d6b1 Forgot files 2016-12-29 22:11:17 +01:00
Anthony Scemama 82772b96c7 MRCC_selected 2016-12-29 22:00:41 +01:00
Anthony Scemama fb5432abe0 Better target_pt2_ratio_zmq 2016-12-26 19:02:53 +01:00