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LCPQ/quantum_package

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v0.5

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v1.1

9121d1a604 corrected bugs in fock for MRPT Emmanuel Giner 2016-09-08 15:48:52 +0200
90b84581b0 enforced electron pair ban Yann Garniron 2016-09-08 15:22:09 +0200
a6dced35ac strange things in MRPT Emmanuel Giner 2016-09-08 12:28:02 +0200
741b5deaba removed debug checks Yann Garniron 2016-09-08 12:27:37 +0200
2b35d4b863 working debug version Yann Garniron 2016-09-08 10:12:28 +0200
d5a76190ca Good Dyall Hamiltonian Emmanuel Giner 2016-09-07 14:49:52 +0200
418c096af7 Full_CI was missing from Full_CI_ZMQ children modules Yann Garniron 2016-09-06 09:19:54 +0200
497a6a0f29 removed prints Yann Garniron 2016-09-05 17:18:01 +0200
18084047e4 compiles - does not work Yann Garniron 2016-09-05 17:16:09 +0200
dbf894a99a mrpt new with multi state version Emmanuel Giner 2016-09-01 17:43:33 +0200
db3c8bb87b init - not working Yann Garniron 2016-09-01 14:43:13 +0200
6ebeae0a10 MRPT2 new with separated classes Emmanuel Giner 2016-08-30 18:10:44 +0200
8aebbd02cc New PT2 with dressed matrix is working on H2 Emmanuel Giner 2016-08-30 14:10:52 +0200
3f11982d10 minor bug fixed in new mrpt2 Emmanuel Giner 2016-08-26 20:06:43 +0200
35e4e5fde3 forgot the pt2_new.irp.f Emmanuel Giner 2016-08-26 18:01:41 +0200
0075d01bd9 New perturbation theory is working Emmanuel Giner 2016-08-26 18:00:49 +0200
78254c68c9 Formally finished to code the MRPT_Utils Emmanuel Giner 2016-08-24 16:43:01 +0200
732fa657f0 pseudo Anthony Scemama 2016-08-05 23:51:24 +0200
0119fd9396 Multi-state Anthony Scemama 2016-08-05 23:42:54 +0200
807c7b8ce6 Lambda-free MRCC now works Anthony Scemama 2016-08-05 17:53:20 +0200
d89b82045c Added S^2 to MRCC Anthony Scemama 2016-08-04 15:17:01 +0200
8b530a6db6 Added PT2 to FCI ZMQ Anthony Scemama 2016-08-04 15:15:14 +0200
8fdea430a9 Merge pull request #17 from scemama/develop garniron 2016-08-03 08:28:37 +0200
c30ceed47d Merge branch 'develop' of github.com:scemama/quantum_package into develop Anthony Scemama 2016-08-03 00:19:37 +0200
ff2dcf069e Multiple generators per task Anthony Scemama 2016-08-03 00:18:53 +0200
a6fa9ddd88 Accelerated queue Anthony Scemama 2016-08-02 17:44:41 +0200
76f2953a02 Select doubles before singles in zmq Anthony Scemama 2016-08-02 17:23:39 +0200
cfaf2e14e0 Added rho in MRCC-nolambda Anthony Scemama 2016-08-02 14:03:34 +0200
33f5f44fe5 Refactoring MRCC Anthony Scemama 2016-08-02 13:45:17 +0200
eb15a392be No more davidson on clients Anthony Scemama 2016-08-01 23:08:22 +0200
2dd38c0bdb Corrected linger bug Anthony Scemama 2016-08-01 20:31:23 +0200
36a6bd01c6 Removed prints Anthony Scemama 2016-08-01 20:03:46 +0200
eaee625df4 Almost working Anthony Scemama 2016-08-01 17:34:36 +0200
3bd401513d Bugs Yann Garniron 2016-08-01 17:15:03 +0200
8da0509c5e Massively parallel selection Yann Garniron 2016-08-01 16:05:40 +0200
b3df66cd89 Merge pull request #16 from scemama/develop garniron 2016-07-29 10:50:02 +0200
42a5b96b0d Added Energy to qp_run Anthony Scemama 2016-07-28 18:53:24 +0200
09cd6ddd26 unresolved conflict Yann Garniron 2016-07-27 16:10:02 +0200
e2e28fb301 merge with scemama/develop Yann Garniron 2016-07-27 16:06:44 +0200
f89041a445 integral driven d1 Yann Garniron 2016-07-27 14:50:31 +0200
f1d5782aef Little optimizations Anthony Scemama 2016-07-27 14:05:51 +0200
e681b7c37d task server with pub socket Anthony Scemama 2016-07-26 18:29:52 +0200
91e412c783 Optim pseudos Anthony Scemama 2016-07-25 21:00:27 +0200
993517cef0 simple N^4 integral map - integral driven d0 Yann Garniron 2016-07-25 17:12:26 +0200
a117ac1a6b ready for integral driven version - dirty copypastas Yann Garniron 2016-07-25 14:10:28 +0200
98ecbb8a25 Merge branch 'my-temporary-work' into fci_zmq Yann Garniron 2016-07-21 15:31:38 +0200
03958d15a4 experimental - reversed past and futur Yann Garniron 2016-07-21 15:28:22 +0200
f0bb2fe8fb reversed past and futur Yann Garniron 2016-07-21 14:29:38 +0200
418190168e forgot to add selection_types.f90 Yann Garniron 2016-07-21 13:30:10 +0200
8f30f0d4e0 pt2 Yann Garniron 2016-07-21 13:24:25 +0200
7ff61ed5aa faster create_microlist_double Yann Garniron 2016-07-19 15:17:44 +0200
bf1248eb86 working - no pt2 Yann Garniron 2016-07-19 15:00:20 +0200
59ace2439e in progress - define number of determinants to add Yann Garniron 2016-07-19 10:15:26 +0200
c9d6f89aa8 Change in MRCC_utils Anthony Scemama 2016-07-18 16:22:42 +0200
a0d5869054 Modifs of fobo-scf Emmanuel Giner 2016-07-16 16:09:50 +0200
6a35e89755 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2016-07-15 15:31:23 +0200
6492f613a1 Removed debug Anthony Scemama 2016-07-15 15:31:16 +0200
6f63767823 in progress - iterations Yann Garniron 2016-07-13 18:12:25 +0200
32e911cea8 union microlist Yann Garniron 2016-07-13 13:17:26 +0200
ece06c79ae actually working except for ZMQ... Yann Garniron 2016-07-13 11:32:31 +0200
d49776cad7 Travis did not compile Anthony Scemama 2016-07-13 09:06:06 +0200
4c436783ce Better Davidson parallelization Anthony Scemama 2016-07-13 01:12:05 +0200
0c30dc29d3 Corrected norm in MRCC Anthony Scemama 2016-07-13 01:10:36 +0200
1dff7b5426 working except for ZMQ Yann Garniron 2016-07-12 14:29:17 +0200
59cf09ad65 init Yann Garniron 2016-07-11 12:36:58 +0200
862883cbde Merge branch 'garniron-master' into develop Anthony Scemama 2016-07-07 13:31:29 +0200
dd441417e8 Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master Anthony Scemama 2016-07-07 13:30:58 +0200
dccd92d351 Minilist Anthony Scemama 2016-07-07 12:48:07 +0200
ee257c3d6f merge with LCPQ Yann Garniron 2016-07-06 16:15:47 +0200
1bc8bb0a06 added lambda_type Yann Garniron 2016-07-06 15:53:16 +0200
6481083bc3 N_states > 1 Yann Garniron 2016-07-06 15:43:21 +0200
e09386b43a Merge branch 'master' into develop Anthony Scemama 2016-07-06 11:31:04 +0200
4b56ae9a3f Merge branch 'LCPQ-master' Anthony Scemama 2016-07-06 11:30:47 +0200
f3d60d9a4c Merge branch 'master' into develop Anthony Scemama 2016-07-06 11:29:50 +0200
e319cb7f1d ref-dependent amplitudes Yann Garniron 2016-07-06 11:28:52 +0200
8e02fe0497 Selection criterion fixed in var_pt2_ratio Anthony Scemama 2016-07-05 14:03:03 +0200
1aeaa392bb Added Trouiller-Martins Ag and Au pseudos Anthony Scemama 2016-07-04 18:26:08 +0200
1157e22fab Periodic table up to Xe Anthony Scemama 2016-07-04 18:01:04 +0200
025911df0b Optimized parallelism of AO ints Anthony Scemama 2016-06-23 12:13:18 +0200
c707f3fee0 Misplaced deallocate Anthony Scemama 2016-06-20 17:39:55 +0200
2d0c39edc9 Avoid NaN Anthony Scemama 2016-06-20 17:09:39 +0200
69f857b690 missing end subroutine Anthony Scemama 2016-06-20 16:20:59 +0200
df83a33cac renormalize x_new Yann Garniron 2016-06-20 15:02:47 +0200
c7f96406b3 bug in dIj - unsorted index Yann Garniron 2016-06-20 14:09:40 +0200
0e18a2790b parallel AtA*X Yann Garniron 2016-06-20 10:52:54 +0200
5a4453b74e Accelerated pot_mo_ints.irp.f Anthony Scemama 2016-06-17 12:42:59 +0200
27571fc087 Forgot files Anthony Scemama 2016-06-16 12:52:39 +0200
ff391db161 mmap seems OK Anthony Scemama 2016-06-16 12:47:08 +0200
d55b0a0b5e lambda using matrix products Yann Garniron 2016-06-16 11:58:59 +0200
7c523340a2 Merge branch 'master' into develop Anthony Scemama 2016-06-16 00:14:14 +0200
149c69b161 Bug in diagonalize CI Anthony Scemama 2016-06-16 00:14:02 +0200
ac40124ac6 Move mmap.f90 Anthony Scemama 2016-06-15 14:23:19 +0200
79cbe7b7f1 slow but working experimental lambda Yann Garniron 2016-06-15 10:07:00 +0200
8be7b96633 experimental lambda mrcc Yann Garniron 2016-06-14 15:26:50 +0200
5db286b027 experimental lambda Yann Garniron 2016-06-14 14:37:46 +0200
39366f7ec1 mmap works for integrals Anthony Scemama 2016-06-14 13:59:05 +0200
9b23430872 reactivated microlists Yann Garniron 2016-06-14 09:22:32 +0200
20ad57e8c6 Merge branch 'master' into develop Anthony Scemama 2016-06-13 10:29:49 +0200
6dbbd976cf Dressed dmc Anthony Scemama 2016-06-13 10:29:47 +0200
1bb1575da2 Merge pull request #167 from scemama/master Anthony Scemama 2016-06-06 23:30:11 +0200