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LCPQ/quantum_package

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v1.1

5502f94503 Allocatable minilist Anthony Scemama 2016-06-06 15:40:14 +0200
28cac78c05 Removed critical regions Anthony Scemama 2016-06-06 11:23:04 +0200
fae75d92cb Merge branch 'master' into develop Anthony Scemama 2016-06-06 10:57:56 +0200
eb827f1f5d Merge branch 'develop' of github.com:scemama/quantum_package into develop Anthony Scemama 2016-06-06 10:57:49 +0200
f00f11830e Upgraded ZeroMQ Anthony Scemama 2016-06-06 10:56:28 +0200
ab67babe36 Upgraded ZMQ Anthony Scemama 2016-06-06 10:51:57 +0200
f6369660bd Removed lck Anthony Scemama 2016-06-06 10:36:23 +0200
249325b911 OMP PARALLEL BUG Anthony Scemama 2016-06-06 10:25:19 +0200
85dfee525b OMP PARALLEL BUG Anthony Scemama 2016-06-06 10:15:59 +0200
ac3f5f9893 Updated to zeromq 4.1.4 Anthony Scemama 2016-06-06 10:12:20 +0200
c551af4de6 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2016-06-06 09:32:44 +0200
16ac743aac OpenMP lock bug Anthony Scemama 2016-06-06 09:31:51 +0200
d296285946 changes in lambda Yann GARNIRON 2016-06-03 16:45:11 +0200
61daec6ee6 Removed all libint stuff Anthony Scemama 2016-06-03 11:12:41 +0200
acc8a8bb7e dirty - corrected mrcepa/mrcc final PT2 Yann Garniron 2016-06-02 12:47:35 +0200
caa3e3f6a6 Added nuclear repulsion Anthony Scemama 2016-05-30 01:37:08 +0200
3eaec55215 Forgot file Anthony Scemama 2016-05-30 00:42:39 +0200
3781ca757e Introduces full_ci_dressed Anthony Scemama 2016-05-30 00:29:37 +0200
fbd2b11fc9 Introduce PT2 by generator in ZMQ Anthony Scemama 2016-05-29 23:24:18 +0200
e2f4857b83 Fetch i_generator from ZMQ Anthony Scemama 2016-05-29 22:38:06 +0200
42dc213725 corrected mrcc for lage systems Yann GARNIRON 2016-05-27 14:48:27 +0200
39618c4300 corrected mrsc2 for large systems Yann GARNIRON 2016-05-26 13:52:48 +0200
3f2f870281 ZMQ socket options Anthony Scemama 2016-05-26 12:12:43 +0200
c7c3e9d64b corrected OMP Yann Garniron 2016-05-20 12:28:20 +0200
f8ece7d40b added OMP - excitations as integer2 Yann Garniron 2016-05-20 11:27:39 +0200
33bd506328 working mrcc Yann Garniron 2016-05-20 09:44:22 +0200
55138005a0 mrcc 2nd version - not working Yann Garniron 2016-05-13 19:28:50 +0200
67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package Anthony Scemama 2016-05-13 10:25:50 +0200
7b1a5efb88 Corrected SVD 1x1 bug Anthony Scemama 2016-05-11 21:45:56 +0200
9bbf5b398a Repaired tests Anthony Scemama 2016-05-10 23:26:38 +0200
08e557dac4 Repaired ZMQ Anthony Scemama 2016-05-10 23:21:38 +0200
330de7b32f H with pseudo doesnt segfault Anthony Scemama 2016-05-10 18:38:54 +0200
a19543f6c7 alpha = triple-quadruple Yann Garniron 2016-05-04 18:23:05 +0200
d019657001 extra thread for collector Yann Garniron 2016-05-04 17:30:55 +0200
078ee95e12 Bug in ei_handler Anthony Scemama 2016-05-04 16:14:59 +0200
682d2b8f1e fixed phases - no more isInCassd Yann Garniron 2016-05-03 17:55:41 +0200
6682cfad2d Merge pull request #13 from scemama/master garniron 2016-05-03 13:11:11 +0200
f7b4a19adf better isInCassd Yann Garniron 2016-05-03 11:34:03 +0200
1354ab86fb Optim MRCC + davidson Anthony Scemama 2016-05-02 17:06:18 +0200
d35d555eda Davidson thresold Anthony Scemama 2016-05-02 10:31:57 +0200
23780fb7a9 forgot file Yann Garniron 2016-04-29 16:28:12 +0200
174b5d006e optimized Yann Garniron 2016-04-29 16:23:20 +0200
eddc87531e zmq mrsc2 - bad granularity Yann Garniron 2016-04-28 09:55:07 +0200
39f7631abc working mrsc2 Yann Garniron 2016-04-26 17:27:21 +0200
e50cfeee02 Integration for DFT seems to be ok, but need to improve the angular part Emmanuel Giner 2016-04-21 23:59:50 +0200
68247ee14a Repaired qp_ao_ints Anthony Scemama 2016-04-19 20:34:43 +0200
83f77b61c8 Two body dm implemented Emmanuel Giner 2016-04-18 20:49:49 +0200
1013b6f7f7 Replaced PUSH/PULL by REQ/REP Anthony Scemama 2016-04-18 12:51:50 +0200
e432c470a1 begin DFT in qp Emmanuel Giner 2016-04-17 23:30:04 +0200
74f465be90 two bod is ok Emmanuel Giner 2016-04-17 22:25:25 +0200
0a226a83f1 Not working Anthony Scemama 2016-04-16 22:25:35 +0200
5da6a5afa1 Merge branch 'master' into develop Anthony Scemama 2016-04-16 21:18:44 +0200
eec834be96 Print mask Anthony Scemama 2016-04-16 21:18:38 +0200
07077cf883 faster mrsc2 Yann Garniron 2016-04-15 15:16:46 +0200
7538187cf5 faster mrcepa0 Yann Garniron 2016-04-15 09:16:31 +0200
65cdad8f18 dirty - noiter version Yann Garniron 2016-04-11 17:42:15 +0200
ac58cfd0ce Forgot files Anthony Scemama 2016-04-11 10:48:36 +0200
0821e76995 Extract CAS Anthony Scemama 2016-04-11 10:39:27 +0200
35d75d36a3 bug in delta_cas Yann Garniron 2016-04-10 12:30:22 +0200
2774af5bbd experimental - OLD_LAMBDA and NO_MONO_DRESSING Yann Garniron 2016-04-08 13:25:55 +0200
f2fef4a6dc added pt2 to mrsc2/mrcepa0 Yann Garniron 2016-04-07 17:54:13 +0200
4298ab6ab0 bug in lambda_mrcc Yann Garniron 2016-04-07 11:13:14 +0200
3298edad85 Removed normalization of psi_ref in lambda_MRCC Anthony Scemama 2016-04-07 10:55:21 +0200
b4b8a01be3 Corrected libint bug Anthony Scemama 2016-04-06 21:23:26 +0200
690dfb5bb6 Merge pull request #12 from scemama/master garniron 2016-04-05 11:23:12 +0200
80cf1472ca added the two body dm alpha beta Emmanuel Giner 2016-04-04 17:28:49 +0200
a843dae541 fixed openmp + support for N_int and N_states > 1 Yann Garniron 2016-04-04 15:51:32 +0200
4dda44e324 Added swap_mos program Anthony Scemama 2016-04-04 12:43:50 +0200
177bcb0854 Corrected pseudos Anthony Scemama 2016-04-04 12:25:47 +0200
809cf9b045 Added more atoms in pseudo Anthony Scemama 2016-04-04 11:48:13 +0200
a871bc451b Merge branch 'master' into develop Anthony Scemama 2016-04-04 11:03:31 +0200
e125ab3e0e Added Trail-Needs small core pseudos Anthony Scemama 2016-04-03 18:19:35 +0200
1754dfaca7 Added Trail-Needs pseudopotentials Anthony Scemama 2016-04-03 17:08:34 +0200
f0fc7dd39f Fixed tests Anthony Scemama 2016-04-02 00:10:27 +0200
d20c63f0fe Forgot H_apply Anthony Scemama 2016-04-01 23:46:24 +0200
27b7c34106 MRCC+PT2 Anthony Scemama 2016-04-01 23:33:58 +0200
cdb87937c8 added missing files Yann Garniron 2016-04-01 23:31:48 +0200
340b89b754 removed test leftover in mrsc2 Yann Garniron 2016-04-01 14:29:06 +0200
48cb3b3ddc different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils Yann Garniron 2016-04-01 12:00:03 +0200
dd8647d5aa Introduced provider for psi_ref_coef_normalized Anthony Scemama 2016-04-01 01:31:11 +0200
3b2735886e Test in lambda Anthony Scemama 2016-04-01 00:05:44 +0200
993a034f07 Merge branch 'master' into mrcepa0 Yann Garniron 2016-03-31 17:16:58 +0200
e955ef02e1 Merge pull request #11 from scemama/master garniron 2016-03-31 17:12:38 +0200
fcd0b39077 Updated tests Anthony Scemama 2016-03-31 16:51:58 +0200
1ae3e9b5f4 Official Lambda_MRCC Anthony Scemama 2016-03-31 16:48:23 +0200
306a86d33b Merge branch 'master' into mrcepa0 Yann Garniron 2016-03-31 11:57:19 +0200
39d4186d28 Removed extra MRCC iteration Anthony Scemama 2016-03-31 11:51:25 +0200
af3038f995 Repaired tests Anthony Scemama 2016-03-31 11:08:24 +0200
650c67911f Repaired tests Anthony Scemama 2016-03-31 11:05:39 +0200
2cd7922b81 changed lambda mrcc Anthony Scemama 2016-03-31 10:59:46 +0200
9ccfca6a07 Merge branch 'garniron-master' Anthony Scemama 2016-03-31 10:51:41 +0200
c05bbc8758 Corrected MRCC bug Anthony Scemama 2016-03-31 10:51:09 +0200
1469822e94 corrected bug in MRCC Yann Garniron 2016-03-31 10:40:39 +0200
71e7c51608 Added mrcc_noiter Anthony Scemama 2016-03-30 21:34:53 +0200
a196526f8c Improved MRCC Anthony Scemama 2016-03-30 21:33:38 +0200
c7de30e580 microlist for MRCC Yann Garniron 2016-03-30 17:37:22 +0200
0c6f650323 Merge pull request #10 from scemama/master garniron 2016-03-30 09:23:19 +0200
7587b2bff9 Merge branch 'master' into develop Anthony Scemama 2016-03-30 01:21:48 +0200
45b3a98e4e Fixed MRCC test Anthony Scemama 2016-03-30 01:21:36 +0200
c504518542 MRCC acceleration Anthony Scemama 2016-03-29 23:18:26 +0200