LCPQ
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quantum_package
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339 Commits

Author SHA1 Message Date
Anthony Scemama 7a2acd04ea Errors in QPtypes 2017-06-13 13:25:33 +02:00
Anthony Scemama e986a3cd44 Introduced mo_class in EZFIO 2017-06-13 12:20:55 +02:00
Anthony Scemama 673747d530 Changed Primitive.ml into GaussianPrimitive.ml 2017-05-31 23:47:18 +02:00
Anthony Scemama 4b0021d47f Fixed CASSD 2017-05-31 01:12:06 +02:00
Anthony Scemama 0d0cc77de1 XYZError 2017-05-30 23:27:25 +02:00
Anthony Scemama 0ae7dfc224 Accelerated OCaml Psi messages 2017-05-18 18:53:55 +02:00
Anthony Scemama ea70831a90 Fixed assert 2017-05-18 14:36:06 +02:00
Anthony Scemama ca4ad5687b Parallelized psi_energy 2017-05-17 21:23:03 +02:00
Anthony Scemama a1367c13bc Merge branch 'LCPQ-master' 2017-05-10 01:35:03 +02:00
Anthony Scemama 500bf757e3 Introduced Abort Keyword 2017-05-10 00:04:34 +02:00
Anthony Scemama 3897f1f154 Fixed PT2 stoch 2017-05-09 17:55:15 +02:00
TApplencourt 414aa32463 Add Read / Write for Nuclear Repulsion (usefull for PBC) 2017-05-08 16:27:29 +00:00
Anthony Scemama e0812d4b41 Removed IPC 2017-05-04 15:51:33 +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 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 c9cf03479a Merge some changes 2017-04-20 18:38:31 +02:00
Anthony Scemama 06efe7ca16 Added -state option to qp_edit 2017-04-12 14:46:12 +02:00
Anthony Scemama 51cff0d890 Truncate wave function with -ndet flag of qp_edit 2017-04-12 13:15:44 +02:00
Anthony Scemama 5261a572e7 More ZMQ threads 2017-04-07 18:58:08 +02:00
Anthony Scemama 93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
Anthony Scemama b9bda8dc27 Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g' 2017-04-04 17:36:04 +02:00
Anthony Scemama ea86e8f62b Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g' 2017-04-04 17:35:29 +02:00
Anthony Scemama d01ed36a27 Fixed OCaml Address in use 2017-03-06 18:46:04 +01:00
Anthony Scemama a0736ce4e1 Fixed OCaml Address in use 2017-03-06 17:32:42 +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 0dea2e88c5 Removed triangle 2017-02-28 13:28:36 +01:00
Anthony Scemama bfdda0b08a Added OcamlLex parser for messages 2017-02-27 19:24:19 +01:00
Anthony Scemama 3e37fcd12b Wf analyzis 2016-12-19 13:27:16 +01:00
Anthony Scemama 5e4d5a62e4 Randomized multiplet guess 2016-12-07 20:51:58 +01:00
Anthony Scemama 2dcb4eba0d Fixed Pseudo and dummy atoms 2016-11-29 16:43:36 +01:00
Anthony Scemama 1185d70be7 Removed all ipc between Fortran and OCaml 2016-10-18 23:45:44 +02:00
Anthony Scemama 32f9b1a773 Merge branch 'master' of github.com:scemama/quantum_package 2016-10-18 22:50:43 +02:00
Anthony Scemama 973065319c Introduced QR in Davidson 2016-10-18 19:29:50 +02:00
Anthony Scemama 85596d9e7a Queuing_system.ml pops from the back and adds to the front 2016-10-17 17:40:51 +02:00
Anthony Scemama d7b40e6d1f Removed core from queuing_system 2016-10-13 12:32:22 +02:00
Anthony Scemama e356e97e16 Introduced qp_run -slave 2016-10-12 11:26:21 +02:00
Anthony Scemama e7375d1b9a Increased task sizes 2016-10-06 16:39:34 +02:00
Anthony Scemama e0e1b22a51 Merge branch 'master' of https://github.com/garniron/quantum_package 
Conflicts:
	src/ZMQ/utils.irp.f
 2016-10-06 12:50:21 +02:00
Yann Garniron 1afee06817 a davidson task is a range of blocks 2016-10-06 09:54:52 +02:00
Anthony Scemama 2a53df423f Added qp_create_guess 2016-10-06 00:36:05 +02:00
Anthony Scemama 9e5ec756b3 Fixed Context finalization error in OCaml 2016-09-27 10:31:08 +02:00
Anthony Scemama 669e5cbd6f Put fast davidson in mrcc 2016-09-27 10:10:39 +02:00
Anthony Scemama 4e7704a7ca Merge branch 'master' of github.com:scemama/quantum_package 2016-09-26 20:35:56 +02:00
Anthony Scemama a30a00bab9 Moved n_states_diag 2016-09-25 23:28:25 +02:00
Anthony Scemama 0112cf20f3 automatic make -C ocaml 2016-09-23 09:38:20 +02:00
Anthony Scemama 8ca37e49cf Added tool to compute the overlap between wf 2016-09-22 23:15:21 +02:00
Anthony Scemama c510c04581 Bug in verification of Zmatrix corrected 2016-09-09 00:03:04 +02:00
Anthony Scemama 21a9b30d2d Added Zmatrix module 2016-09-08 22:40:58 +02:00
Anthony Scemama a6fa9ddd88 Accelerated queue 2016-08-02 17:44:41 +02:00
Anthony Scemama eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
Anthony Scemama 36a6bd01c6 Removed prints 2016-08-01 20:03:46 +02:00
Anthony Scemama eaee625df4 Almost working 2016-08-01 17:34:36 +02:00
Yann Garniron 8da0509c5e Massively parallel selection 2016-08-01 16:05:40 +02:00
Anthony Scemama 42a5b96b0d Added Energy to qp_run 2016-07-28 18:53:24 +02:00
Anthony Scemama e681b7c37d task server with pub socket 2016-07-26 18:29:52 +02:00
Anthony Scemama 6a35e89755 Merge branch 'master' of github.com:scemama/quantum_package 2016-07-15 15:31:23 +02:00
Anthony Scemama 6492f613a1 Removed debug 2016-07-15 15:31:16 +02:00
Anthony Scemama 8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00
Anthony Scemama 1157e22fab Periodic table up to Xe 2016-07-04 18:25:22 +02:00
Anthony Scemama 61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +02:00
Anthony Scemama 5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +02:00
Anthony Scemama eec834be96 Print mask 2016-04-16 21:18:38 +02:00
Anthony Scemama b4b8a01be3 Corrected libint bug 2016-04-06 21:23:26 +02:00
Anthony Scemama 11493e7082 Repaired Ocaml installation 2016-03-29 16:00:02 +02:00
Anthony Scemama d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Anthony Scemama 6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
Anthony Scemama 8720911ef7 Fixed QMCPACK bugs 2016-03-07 19:47:26 +01:00
Anthony Scemama e1707d4313 Merge branch 'master' into develop 2016-03-04 12:19:51 +01:00
Anthony Scemama 46e7005e7b Fixed #152 2016-03-04 12:11:38 +01:00
Anthony Scemama 5dd55ffab9 Corrected bug in qp_edit determinants 2016-03-04 11:58:22 +01:00
Thomas Applencourt fb0e6a9d86 Merge pull request #149 from scemama/master 
Distributed PT2
 2016-03-04 11:56:02 +01:00
TApplencourt 590b0d6edb Fix qmcpack convert 2016-02-29 11:26:33 +01:00
Anthony Scemama b019cd04f0 Only 10k determinants max in qp_edit 2016-02-22 23:33:30 +01:00
Anthony Scemama f71fa7ff6b Reduced memory in qp_edit 2016-02-19 23:53:23 +01:00
Anthony Scemama 32208d35f9 Using streams in determinants 2016-02-19 23:46:16 +01:00
Anthony Scemama e4043cda0d Accelerated qp_edit with large multi-determinant wave functions 2016-02-19 22:16:17 +01:00
Anthony Scemama 21143afb4f Fixed #140 2016-02-19 19:04:03 +01:00
Anthony Scemama d4357a0042 Removed qp_edit.ml from repository 2016-02-19 18:46:46 +01:00
Anthony Scemama 20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +01:00
Lorenzo Tenti 6d30dabc8b Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f. 2016-02-12 12:27:13 +01:00
TApplencourt 33d70af2e5 Correct the qmcpack script 2016-02-04 18:50:40 +01:00
Anthony Scemama d94138cfed Corrected bug when writing pseudo to EZFIO 2016-02-03 00:37:03 +01:00
Anthony Scemama 8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
Anthony Scemama 6162685051 Corrected qp_print_basis 2016-01-26 15:17:25 +01:00
Anthony Scemama 6361e1bf9c Merge thomas 2016-01-26 15:05:46 +01:00
Anthony Scemama 8a5585c4be Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 
Conflicts:
	ocaml/qp_create_ezfio_from_xyz.ml
	ocaml/qp_edit.ml
	tests/bats/qp.bats
 2016-01-26 14:43:09 +01:00
Anthony Scemama 6281d6b658 Added basis sets as text files. 2016-01-25 23:38:07 +01:00
Anthony Scemama 42b0f7ed13 Pseudo is set by ocaml functions 2016-01-25 22:45:23 +01:00
Anthony Scemama 4696e3d5a9 Pseudo in OCaml 2016-01-25 15:44:15 +01:00
TApplencourt 377831ff6f Add qmcpack pack converter 2016-01-15 11:52:32 +01:00
Thomas Applencourt eae5729c85 Merge pull request #31 from scemama/master 
Merge with Scema
 2016-01-14 17:05:16 +01:00
Anthony Scemama 391c7b3362 source quantum_package.rc in travis 2016-01-14 17:03:55 +01:00
TApplencourt f8d44cc0c5 Fixing issue 2016-01-14 17:00:46 +01:00
TApplencourt 1969a463fe Some modif for the interface with qmcpack 2016-01-14 15:18:31 +01:00
TApplencourt d8fa797cf8 Add basis set in qp 2016-01-14 15:17:57 +01:00
Anthony Scemama 06cada2d92 Minor changes in tests 2016-01-06 20:53:40 +01:00