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2,942 Commits 6 Branches 5 Tags 93 MiB
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358 Commits

Author SHA1 Message Date
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
Anthony Scemama
3aaa879d8a Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist 
Conflicts:
	ocaml/qp_edit.ml
 2016-01-05 01:38:35 +01:00
Yann Garniron
786e2989d1 init microlist 2015-12-16 15:05:57 +01:00
Anthony Scemama
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
Anthony Scemama
b39ae633a4 1.d-4 threshold in orthonormalization 2015-12-08 15:43:36 +01:00
Anthony Scemama
f51269dd79 Corrected date in Git.ml 2015-12-08 14:40:23 +01:00
Anthony Scemama
cdb7f35e48 tput sgr0 after vim 2015-12-08 12:21:05 +01:00
Anthony Scemama
88205e0b25 Added Git.ml generation in ocaml 2015-12-08 11:39:24 +01:00
Anthony Scemama
cc56ac8d3a Task Server 2015-12-07 22:05:41 +01:00
Anthony Scemama
989b087f59 Merge lpqsv26:/home/caffarel/quantum_package 2015-12-04 20:08:25 +01:00
caffarel
df6ca0ee05 Downgraded ZeroMQ to 4.0.7 2015-12-04 20:02:35 +01:00
Anthony Scemama
cdf11866c4 Created task server in ocaml 2015-12-03 23:51:10 +01:00
Anthony Scemama
408862dc1b Exists -> exist 2015-12-01 23:16:04 +01:00
Anthony Scemama
7f4634e49b Isolated SVD routine 2015-11-27 10:15:46 +01:00
Anthony Scemama
4855837019 tput init -> tput sgr0 2015-11-27 09:37:16 +01:00
Anthony Scemama
281c6aae33 Added tput after vim 2015-11-27 09:20:28 +01:00
Anthony Scemama
89a376512a Added list of basis sets 2015-11-25 23:46:09 +01:00
Anthony Scemama
aaa780358e Typo 2015-11-25 10:46:53 +01:00
Anthony Scemama
5fb8b03e67 Documentation 2015-11-24 17:31:22 +01:00
Anthony Scemama
e432dc8ea3 Added possibility to put a basis set in a file 2015-11-24 17:21:38 +01:00
Anthony Scemama
ccf7f5a741 Corrected bug with multiple basis sets 2015-11-22 15:18:51 +01:00
Anthony Scemama
d56c9dcb0f Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Anthony Scemama
ca780fa6bd Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master 
Conflicts:
	ocaml/.gitignore
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
 2015-11-07 01:38:20 +01:00
Anthony Scemama
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
Anthony Scemama
efe8cbe28d Sort gitignore in ocaml 2015-10-17 15:54:29 +02:00
Anthony Scemama
e01ac55470 Bug in pseudo 2015-10-17 15:01:15 +02:00
Anthony Scemama
1363b436e3 Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
Anthony Scemama
e28de8a15e Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master 
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/README.rst
	plugins/MRCC_Utils/README.rst
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
 2015-10-16 13:55:32 +02:00
Yann Garniron
bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
Anthony Scemama
dc3cfb9dbd English 2015-10-06 15:33:11 +02:00
Anthony Scemama
6476d432be Added EZFIO.cfg for CISD 2015-09-22 09:47:07 +02:00
Anthony Scemama
2d493fe9c0 MRCC Manu 2015-09-08 15:29:05 +02:00
Anthony Scemama
01699dd0c1 i_H_j_phase_out missing in previous commit 2015-07-28 18:57:43 +02:00
Anthony Scemama
8671e53615 Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master 
Conflicts:
	plugins/CISD/README.rst
	plugins/CISD_SC2_selected/README.rst
	plugins/CISD_selected/README.rst
	plugins/DDCI_selected/README.rst
	plugins/MRCC_CASSD/.gitignore
	src/Determinants/davidson.irp.f
	src/Determinants/slater_rules.irp.f
	src/Ezfio_files/README.rst
 2015-07-28 18:36:50 +02:00
Anthony Scemama
95cf564898 Lowercase in ocaml 2015-07-24 11:23:54 +02:00
Manu
3e3c0567e1 MRCC is ok with selected excitation operators 2015-07-20 14:19:11 +02:00
Anthony Scemama
72dbdff2c6 Add truncate_wf in Determinants 2015-07-03 14:55:09 +02:00
Thomas Applencourt
0cf1ccf74e Fixe makefile for the ocaml to always update executable list 2015-07-02 10:08:04 +02:00
Thomas Applencourt
93eafd009d Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
Thomas Applencourt
abbcb3195a Change global variable 2015-06-18 11:11:14 +02:00
Anthony Scemama
96a16cc46e Little changes 2015-06-11 16:25:35 +02:00
Anthony Scemama
0a72c3af4c Minor changes 2015-06-09 11:15:56 +02:00
Thomas Applencourt
f35b20d7f4 Fix ocaml #8 2015-06-08 18:16:28 +02:00
Thomas Applencourt
e259962e35 Try to debug 2015-06-08 15:16:28 +02:00
Thomas Applencourt
e99034d3f9 Try to merge... 2015-06-03 14:03:11 +02:00
Thomas Applencourt
985592ad89 Fix ocaml makefile 2015-06-03 13:23:10 +02:00
Thomas Applencourt
1ef8ff12fd Corrent create_executables_list.sh path 2015-06-03 12:03:12 +02:00
Thomas Applencourt
8bf723dcfc Mega cleaning. 2015-06-02 18:17:59 +02:00
Thomas Applencourt
7396f2985f Modify some file 2015-06-02 15:47:24 +02:00
Thomas Applencourt
dff2d2f8fa Fix for travis (add Read_compilation) 2015-05-26 16:09:09 +02:00
Thomas Applencourt
7f6a006881 Fix issue when needed module is empty and beter rule for ocaml 2015-05-26 10:13:27 +02:00
Thomas Applencourt
47b8ca4873 Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary! 2015-05-25 18:40:20 +02:00
Anthony Scemama
e50e967018 Added Davidson in MRCC 2015-05-21 10:15:13 +02:00
Anthony Scemama
92209e7df9 -p option for pseudos OK 2015-05-04 20:23:06 +02:00
Anthony Scemama
8fab38fcc0 InteRgrals corrected 2015-05-04 20:19:59 +02:00
Thomas Applencourt
1a9ced8f25 Merge with ao_normalized_ordered_.... 2015-05-04 19:05:28 +02:00
Thomas Applencourt
ae4bc3d71b Don't use pseudo by default 2015-05-02 15:14:50 +02:00
Thomas Applencourt
cdc9f46428 Suport pseudo in qp_create 2015-05-02 14:50:23 +02:00
Thomas Applencourt
af52b1c4c3 Fix merge issue 2015-05-01 10:37:05 +02:00
Thomas Applencourt
281dd89c25 Move create script into create folder 2015-04-30 14:10:41 +02:00
Anthony Scemama
14d59648af Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Thomas Applencourt
2090015c61 Merge pull request #10 from TApplencourt/master 
Merge with master
 2015-04-21 18:00:32 +02:00
Thomas Applencourt
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00
Thomas Applencourt
3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
Thomas Applencourt
70de4546b8 Merge pull request #8 from TApplencourt/master 
Merge
 2015-04-13 13:44:22 +02:00
Thomas Applencourt
e740bfa8bc Fixing .gitignore 2015-04-13 13:19:54 +02:00
Thomas Applencourt
6958490a02 Merge 2015-04-10 18:10:03 +02:00
Thomas Applencourt
1abca0aa68 Trying to merge 2015-04-10 18:05:47 +02:00
Anthony Scemama
9b2324ae51 Solved problem with lowercases 2015-04-07 10:17:38 +02:00
Thomas Applencourt
e5c2d5ee65 add michel routine 2015-04-03 13:34:27 +02:00
Thomas Applencourt
11c0013992 Autobuild qp_edit.ml 2015-04-02 14:46:24 +02:00
Thomas Applencourt
88db8c9ae6 Add new type Disk_access (Read Write None) 2015-04-01 14:14:01 +02:00
Thomas Applencourt
2c0480fcd8 Ocaml generator need l_ezfio_name and not l_provider 2015-03-31 11:14:45 +02:00
Thomas Applencourt
951a4e35e0 CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module 2015-03-31 09:33:16 +02:00
Thomas Applencourt
e9665c276c Add cisd_sc2_selected to qp_edit 2015-03-30 17:56:17 +02:00
Thomas Applencourt
ed0aaefbea Merge pull request #3 from LCPQ/master 
Merge
 2015-03-30 12:13:02 +02:00
Thomas Applencourt
53f473cfae Add EZFIO.cfg to Hartree_fock 2015-03-30 11:17:09 +02:00
Thomas Applencourt
1cb8a7bdd9 Remove 2015-03-30 10:48:52 +02:00
Thomas Applencourt
94b0209b01 I guess with Input_full_ci is beter... 2015-03-30 10:38:13 +02:00
Thomas Applencourt
fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +01:00
Anthony Scemama
ad3a1792a5 Corrected SegFault with ifort 2015-03-26 23:38:40 +01:00
Thomas Applencourt
94e06e2a5b Ocaml default on multiple files 2015-03-26 18:24:40 +01:00