LCPQ/quantum_package
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1,669 Commits 6 Branches 5 Tags 93 MiB
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Commit Graph

396 Commits

Author SHA1 Message Date
Anthony Scemama
cfaf2e14e0 Added rho in MRCC-nolambda 2016-08-02 14:03:34 +02:00
Anthony Scemama
33f5f44fe5 Refactoring MRCC 2016-08-02 13:45:17 +02:00
Anthony Scemama
eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
Anthony Scemama
2dd38c0bdb Corrected linger bug 2016-08-01 20:31:23 +02:00
Anthony Scemama
36a6bd01c6 Removed prints 2016-08-01 20:03:46 +02:00
Yann Garniron
3bd401513d Bugs 2016-08-01 17:15:03 +02:00
Yann Garniron
8da0509c5e Massively parallel selection 2016-08-01 16:05:40 +02:00
garniron
b3df66cd89 Merge pull request #16 from scemama/develop 
Develop
 2016-07-29 10:50:02 +02:00
Anthony Scemama
42a5b96b0d Added Energy to qp_run 2016-07-28 18:53:24 +02:00
Yann Garniron
09cd6ddd26 unresolved conflict 2016-07-27 16:10:02 +02:00
Yann Garniron
e2e28fb301 merge with scemama/develop 2016-07-27 16:06:44 +02:00
Yann Garniron
f89041a445 integral driven d1 2016-07-27 14:50:31 +02:00
Anthony Scemama
e681b7c37d task server with pub socket 2016-07-26 18:29:52 +02:00
Yann Garniron
993517cef0 simple N^4 integral map - integral driven d0 2016-07-25 17:12:26 +02:00
Yann Garniron
a117ac1a6b ready for integral driven version - dirty copypastas 2016-07-25 14:10:28 +02:00
Yann Garniron
98ecbb8a25 Merge branch 'my-temporary-work' into fci_zmq 2016-07-21 15:31:38 +02:00
Yann Garniron
03958d15a4 experimental - reversed past and futur 2016-07-21 15:28:22 +02:00
Yann Garniron
f0bb2fe8fb reversed past and futur 2016-07-21 14:29:38 +02:00
Yann Garniron
418190168e forgot to add selection_types.f90 2016-07-21 13:30:10 +02:00
Yann Garniron
8f30f0d4e0 pt2 2016-07-21 13:24:25 +02:00
Yann Garniron
7ff61ed5aa faster create_microlist_double 2016-07-19 15:17:44 +02:00
Yann Garniron
bf1248eb86 working - no pt2 2016-07-19 15:00:20 +02:00
Yann Garniron
59ace2439e in progress - define number of determinants to add 2016-07-19 10:15:26 +02:00
Anthony Scemama
c9d6f89aa8 Change in MRCC_utils 2016-07-18 16:22:42 +02:00
Yann Garniron
6f63767823 in progress - iterations 2016-07-13 18:12:25 +02:00
Yann Garniron
32e911cea8 union microlist 2016-07-13 13:17:26 +02:00
Yann Garniron
ece06c79ae actually working except for ZMQ... 2016-07-13 11:32:31 +02:00
Anthony Scemama
d49776cad7 Travis did not compile 2016-07-13 09:06:06 +02:00
Anthony Scemama
0c30dc29d3 Corrected norm in MRCC 2016-07-13 01:10:36 +02:00
Yann Garniron
1dff7b5426 working except for ZMQ 2016-07-12 14:29:17 +02:00
Yann Garniron
59cf09ad65 init 2016-07-11 12:36:58 +02:00
Anthony Scemama
862883cbde Merge branch 'garniron-master' into develop 2016-07-07 13:31:29 +02:00
Anthony Scemama
dd441417e8 Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master 
Conflicts:
	config/ifort.cfg
	data/pseudo/tn_df
	plugins/MRCC_Utils/H_apply.irp.f
	src/Determinants/H_apply_zmq.template.f
	src/Determinants/davidson.irp.f
	src/Utils/LinearAlgebra.irp.f
 2016-07-07 13:30:58 +02:00
Anthony Scemama
dccd92d351 Minilist 2016-07-07 12:48:07 +02:00
Yann Garniron
ee257c3d6f merge with LCPQ 2016-07-06 16:15:47 +02:00
Yann Garniron
1bc8bb0a06 added lambda_type 2016-07-06 15:53:16 +02:00
Yann Garniron
6481083bc3 N_states > 1 2016-07-06 15:43:21 +02:00
Anthony Scemama
4b56ae9a3f Merge branch 'LCPQ-master' 2016-07-06 11:30:47 +02:00
Yann Garniron
e319cb7f1d ref-dependent amplitudes 2016-07-06 11:28:52 +02:00
Anthony Scemama
8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00
Anthony Scemama
2d0c39edc9 Avoid NaN 2016-06-20 17:09:39 +02:00
Yann Garniron
df83a33cac renormalize x_new 2016-06-20 15:02:47 +02:00
Yann Garniron
c7f96406b3 bug in dIj - unsorted index 2016-06-20 14:09:40 +02:00
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