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1,596 Commits 6 Branches 5 Tags 93 MiB
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353 Commits

Author SHA1 Message Date
Yann Garniron
0e18a2790b parallel AtA*X 2016-06-20 10:52:54 +02:00
Anthony Scemama
ff391db161 mmap seems OK 2016-06-16 12:47:08 +02:00
Yann Garniron
d55b0a0b5e lambda using matrix products 2016-06-16 11:58:59 +02:00
Anthony Scemama
ac40124ac6 Move mmap.f90 2016-06-15 14:23:19 +02:00
Yann Garniron
79cbe7b7f1 slow but working experimental lambda 2016-06-15 10:07:00 +02:00
Yann Garniron
8be7b96633 experimental lambda mrcc 2016-06-14 15:26:50 +02:00
Yann Garniron
5db286b027 experimental lambda 2016-06-14 14:37:46 +02:00
Anthony Scemama
39366f7ec1 mmap works for integrals 2016-06-14 13:59:05 +02:00
Yann Garniron
9b23430872 reactivated microlists 2016-06-14 09:22:32 +02:00
Anthony Scemama
6dbbd976cf Dressed dmc 2016-06-13 10:29:47 +02:00
Anthony Scemama
1bb1575da2 Merge pull request #167 from scemama/master 
OpenMP Bug corrected
 2016-06-06 23:30:11 +02:00
Anthony Scemama
f00f11830e Upgraded ZeroMQ 2016-06-06 10:56:28 +02:00
Anthony Scemama
c551af4de6 Merge branch 'master' of github.com:scemama/quantum_package 2016-06-06 09:32:44 +02:00
Anthony Scemama
16ac743aac OpenMP lock bug 2016-06-06 09:31:51 +02:00
Yann GARNIRON
d296285946 changes in lambda 2016-06-03 16:45:11 +02:00
Anthony Scemama
61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +02:00
Yann Garniron
acc8a8bb7e dirty - corrected mrcepa/mrcc final PT2 2016-06-02 12:47:35 +02:00
Anthony Scemama
caa3e3f6a6 Added nuclear repulsion 2016-05-30 01:37:08 +02:00
Anthony Scemama
3eaec55215 Forgot file 2016-05-30 00:42:39 +02:00
Anthony Scemama
3781ca757e Introduces full_ci_dressed 2016-05-30 00:29:37 +02:00
Yann GARNIRON
42dc213725 corrected mrcc for lage systems 2016-05-27 14:48:27 +02:00
Yann GARNIRON
39618c4300 corrected mrsc2 for large systems 2016-05-26 13:52:48 +02:00
Anthony Scemama
3f2f870281 ZMQ socket options 2016-05-26 12:12:43 +02:00
Yann Garniron
c7c3e9d64b corrected OMP 2016-05-20 12:28:20 +02:00
Yann Garniron
f8ece7d40b added OMP - excitations as integer2 2016-05-20 11:27:39 +02:00
Yann Garniron
33bd506328 working mrcc 2016-05-20 09:44:22 +02:00
Yann Garniron
55138005a0 mrcc 2nd version - not working 2016-05-13 19:28:50 +02:00
Anthony Scemama
67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package 
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
 2016-05-13 10:25:50 +02:00
Anthony Scemama
08e557dac4 Repaired ZMQ 2016-05-10 23:21:38 +02:00
Yann Garniron
a19543f6c7 alpha = triple-quadruple 2016-05-04 18:23:05 +02:00
Yann Garniron
d019657001 extra thread for collector 2016-05-04 17:30:55 +02:00
Yann Garniron
682d2b8f1e fixed phases - no more isInCassd 2016-05-03 17:55:41 +02:00
garniron
6682cfad2d Merge pull request #13 from scemama/master 
merge with scemama
 2016-05-03 13:11:11 +02:00
Yann Garniron
f7b4a19adf better isInCassd 2016-05-03 11:34:03 +02:00
Anthony Scemama
1354ab86fb Optim MRCC + davidson 2016-05-02 17:06:18 +02:00
Anthony Scemama
d35d555eda Davidson thresold 2016-05-02 10:31:57 +02:00
Yann Garniron
23780fb7a9 forgot file 2016-04-29 16:28:12 +02:00
Yann Garniron
174b5d006e optimized 2016-04-29 16:23:20 +02:00
Yann Garniron
eddc87531e zmq mrsc2 - bad granularity 2016-04-28 09:55:07 +02:00
Yann Garniron
39f7631abc working mrsc2 2016-04-26 17:27:21 +02:00
Anthony Scemama
5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +02:00
Yann Garniron
07077cf883 faster mrsc2 2016-04-15 15:16:46 +02:00
Yann Garniron
7538187cf5 faster mrcepa0 2016-04-15 09:16:31 +02:00
Yann Garniron
65cdad8f18 dirty - noiter version 2016-04-11 17:43:02 +02:00
Anthony Scemama
ac58cfd0ce Forgot files 2016-04-11 10:48:36 +02:00
Anthony Scemama
0821e76995 Extract CAS 2016-04-11 10:39:27 +02:00
Yann Garniron
35d75d36a3 bug in delta_cas 2016-04-10 12:32:11 +02:00
Yann Garniron
2774af5bbd experimental - OLD_LAMBDA and NO_MONO_DRESSING 2016-04-08 13:25:55 +02:00
Yann Garniron
f2fef4a6dc added pt2 to mrsc2/mrcepa0 2016-04-07 17:54:13 +02:00
Yann Garniron
4298ab6ab0 bug in lambda_mrcc 2016-04-07 11:13:14 +02:00
Anthony Scemama
3298edad85 Removed normalization of psi_ref in lambda_MRCC 2016-04-07 10:55:21 +02:00
Anthony Scemama
b4b8a01be3 Corrected libint bug 2016-04-06 21:23:26 +02:00
garniron
690dfb5bb6 Merge pull request #12 from scemama/master 
merge with scemama
 2016-04-05 11:23:12 +02:00
Yann Garniron
a843dae541 fixed openmp + support for N_int and N_states > 1 2016-04-04 15:51:32 +02:00
Anthony Scemama
a871bc451b Merge branch 'master' into develop 2016-04-04 11:03:31 +02:00
Anthony Scemama
d20c63f0fe Forgot H_apply 2016-04-01 23:46:24 +02:00
Anthony Scemama
27b7c34106 MRCC+PT2 2016-04-01 23:33:58 +02:00
Yann Garniron
cdb87937c8 added missing files 2016-04-01 23:31:48 +02:00
Yann Garniron
340b89b754 removed test leftover in mrsc2 2016-04-01 14:29:06 +02:00
Yann Garniron
48cb3b3ddc different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils 2016-04-01 12:00:03 +02:00
Anthony Scemama
dd8647d5aa Introduced provider for psi_ref_coef_normalized 2016-04-01 01:32:23 +02:00
Anthony Scemama
3b2735886e Test in lambda 2016-04-01 00:05:44 +02:00
Yann Garniron
993a034f07 Merge branch 'master' into mrcepa0 2016-03-31 17:16:58 +02:00
Anthony Scemama
1ae3e9b5f4 Official Lambda_MRCC 2016-03-31 16:48:23 +02:00
Yann Garniron
306a86d33b Merge branch 'master' into mrcepa0 
Conflicts:
	ocaml/.gitignore
	ocaml/qp_edit.ml
	plugins/MRCC_Utils/mrcc_utils.irp.f
 2016-03-31 11:57:19 +02:00
Anthony Scemama
39d4186d28 Removed extra MRCC iteration 2016-03-31 11:51:25 +02:00
Anthony Scemama
2cd7922b81 changed lambda mrcc 2016-03-31 10:59:46 +02:00
Anthony Scemama
c05bbc8758 Corrected MRCC bug 
Conflicts:
	plugins/MRCC_Utils/mrcc_utils.irp.f
 2016-03-31 10:51:09 +02:00
Yann Garniron
1469822e94 corrected bug in MRCC 2016-03-31 10:40:39 +02:00
Anthony Scemama
71e7c51608 Added mrcc_noiter 2016-03-30 21:34:53 +02:00
Anthony Scemama
a196526f8c Improved MRCC 2016-03-30 21:33:38 +02:00
Yann Garniron
c7de30e580 microlist for MRCC 2016-03-30 17:37:22 +02:00
Anthony Scemama
7587b2bff9 Merge branch 'master' into develop 2016-03-30 01:21:48 +02:00
Anthony Scemama
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
Anthony Scemama
a6911ff85b Fixed compilation 2016-03-29 21:16:40 +02:00
Anthony Scemama
37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
Anthony Scemama
57709397d1 Cleaning 2016-03-28 23:45:25 +02:00
Anthony Scemama
d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Emmanuel Giner
1b376ec135 rm Molden/aos.irp.f 2016-03-15 01:16:56 +01:00
Emmanuel Giner
7c01f2c003 moved Molden/aos.irp.f in AO_Basis/aos.irp.f 2016-03-15 01:16:24 +01:00
Emmanuel Giner
3223f9a14c Merge pull request #157 from lorenzotenti/master 
print_mo works with new version of Molden, loc_cele fixed.
 2016-03-15 01:23:00 +01:00
Lorenzo Tenti
045d116bd3 Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master 
Conflicts:
	ocaml/qp_edit.ml
	plugins/loc_cele/loc.f
	plugins/loc_cele/loc_cele.irp.f
 2016-03-14 17:49:10 +01:00
Lorenzo Tenti
34dce5e161 Now print_mo works with the new version of Molden, loc_cele fixed. 2016-03-14 17:32:20 +01:00
Emmanuel Giner
470a6d51c9 rm FOBOCI/H_apply_dressed_autonom_bis.irp.f 2016-03-14 16:21:05 +01:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
4cef44732e Program FOBO-SCF works 2016-03-14 16:01:55 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Yann Garniron
cda419d0f7 added missing files 2016-03-11 20:26:50 +01:00
Yann Garniron
7f583946c2 experimental mrcepa0/mrsc2 2016-03-11 19:35:57 +01:00
Thomas Applencourt
fbcddd5b62 Update qp_convert_qmcpack_to_ezfio.py 
Support python 2.6 for qmcpack
 2016-03-10 08:40:20 +01:00
Thomas Applencourt
7613488976 Merge pull request #38 from scemama/master 
Good
 2016-03-07 20:33:50 +01:00
Anthony Scemama
6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
TApplencourt
9f298cf670 Working libint 2016-03-07 17:28:07 +01:00
TApplencourt
92094534e2 Fix qmc pack converter 2016-03-07 10:51:11 +01:00
TApplencourt
f20e735a18 Merging 2016-03-04 18:33:04 +01:00
TApplencourt
ca49adfa89 First try of libint 2016-03-04 18:29:59 +01:00
Yann Garniron
f65aae9538 init mrcepa0 2016-03-04 16:52:46 +01:00
Thomas Applencourt
fb0e6a9d86 Merge pull request #149 from scemama/master 
Distributed PT2
 2016-03-04 11:56:02 +01:00
TApplencourt
54a001743b qmcpack Transform +/- -> 10 2016-03-01 15:42:16 +01:00
TApplencourt
6171d5c204 Transform +/- -> 10 2016-03-01 15:41:41 +01:00