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TApplencourt-patch-1

TApplencourt-patch-2

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v1

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v1.1

2bf17db149 unfinished shifted_bk stochastic selection - no undressing Yann Garniron 2018-03-22 14:07:20 +01:00
c786e9fe58 shifted_bk_slave Yann Garniron 2018-03-21 12:06:26 +01:00
d238310394 Fixed test Anthony Scemama 2018-03-20 17:47:33 +01:00
7d18772ba4 Fixed test Anthony Scemama 2018-03-20 17:23:00 +01:00
8b7cb82cf8 bias when pt2_stoch does full computation Yann Garniron 2018-03-20 13:37:05 +01:00
437df9439d

corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk (#68) Anthony Scemama 2018-03-20 13:11:53 +01:00
a3d7954faf removed dress_zmq dependency to MRCC_Utils Yann Garniron 2018-03-20 12:08:09 +01:00
9ca7b74362 removed set_generators_bitmasks_as_holes_and_particles from dress_zmq Yann Garniron 2018-03-20 11:54:37 +01:00
b3bade7c9f debug in abort Anthony Scemama 2018-03-20 08:52:46 +01:00
205d786c3a

Trying to fix jbuilder bug in OCaml installation (#66) Anthony Scemama 2018-03-16 17:10:54 +01:00
ade11beb25 corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk Yann Garniron 2018-03-15 17:47:32 +01:00
0bd2e27054 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-03-14 10:09:30 +01:00
7e7080dba3 Added AVnZ-BFD Anthony Scemama 2018-03-14 10:09:09 +01:00
b29fb01e6f

Trying to fix jbuilder bug in OCaml installation (#65) Anthony Scemama 2018-03-11 19:30:24 +01:00
ca3b0e9825

Trying to fix jbuilder bug in OCaml installation Anthony Scemama 2018-03-07 19:45:52 +01:00
5dabd614f8 Bk Anthony Scemama 2018-03-07 19:01:19 +01:00
b509cb183b Merge branch 'garniron-alpha_factory' Anthony Scemama 2018-03-05 17:26:57 +01:00
9fd2a7ef39 Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory Anthony Scemama 2018-03-05 17:26:43 +01:00
8f6e7f4a40 Added Bk module Anthony Scemama 2018-03-05 17:04:26 +01:00
bc626377f3 shiftedbk not working - may be removed later Yann Garniron 2018-03-05 12:43:31 +01:00
1a0f36dfa5 init shiftedbk Yann Garniron 2018-03-02 15:29:58 +01:00
22b2870b9f corrected assert(N_states>1) Yann Garniron 2018-03-01 11:35:00 +01:00
c9416a5a68 Comment to clarify Selectors_CASSD Anthony Scemama 2018-02-28 16:12:46 +01:00
005137061e @eginer 's generators_CAS Anthony Scemama 2018-02-28 15:28:34 +01:00
ebf96776dd Fixed Travis Anthony Scemama 2018-02-27 18:43:07 +01:00
02ff02256d Merge branch 'alpha_factory' of github.com:garniron/quantum_package Anthony Scemama 2018-02-26 17:19:53 +01:00
2dc927f80a wrong ezfio variables were set Yann Garniron 2018-02-26 14:18:49 +01:00
bd767bbb36 i_h_j_s2 - optimization in mrcc_sto Yann Garniron 2018-02-26 11:33:32 +01:00
4ddeb5c2e5 minilist indices in psi_det Yann Garniron 2018-02-23 14:02:51 +01:00
bd1aefc567 det_minilist Yann Garniron 2018-02-22 15:29:20 +01:00
381c985999 mrcc_sto bug for multistate Yann Garniron 2018-02-22 14:05:45 +01:00
b177ee3f51 missing files + small optimisation Yann Garniron 2018-02-22 13:41:11 +01:00
1d2cdbf53d Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2018-02-21 16:47:05 +01:00
8524f43715 Fixed dependencies in modules Anthony Scemama 2018-02-21 16:45:51 +01:00
ea99cc29b3 working and less slow mrcc_sto Yann Garniron 2018-02-20 17:34:51 +01:00
5150497318 working but super slow mrcc_sto Yann Garniron 2018-02-20 15:51:53 +01:00
55a3af4190 Merge branch 'master' of https://github.com/scemama/quantum_package into alpha_factory Yann Garniron 2018-02-19 17:16:31 +01:00
10ffd8f789 non-working mrcc_sto Yann Garniron 2018-02-19 17:15:59 +01:00
187d7dc66f Moved DavidsonDressed in plugins Anthony Scemama 2018-02-19 15:14:17 +01:00
60a55b1215 Add a symlink lib64->lib (#231) Thomas Applencourt 2018-02-16 14:57:20 -06:00
218f39770c Cleaning Anthony Scemama 2018-02-16 17:26:34 +01:00
62abcbd9c3 Add a symlink lib64->lib Thomas Applencourt 2018-02-16 09:11:30 -06:00
95a1cddf43 commented out computation of excitations Yann Garniron 2018-02-16 11:50:49 +01:00
5bd59241fa removed duplicate determinants - questionable efficiency Yann Garniron 2018-02-15 14:07:20 +01:00
a828a1c5c8 PQ leaves in alpha_factory - with duplicate determinants Yann Garniron 2018-02-15 13:42:55 +01:00
ab0eb1256b Fixed state_average_weight.gz different from array Anthony Scemama 2018-02-15 12:00:45 +01:00
9e317da0cb init alpha_factory - mrcc_sto working countdown Yann Garniron 2018-02-14 15:21:08 +01:00
eacc63624c minilisted dress_zmq - mrcc_sto as unittest Yann Garniron 2018-02-14 10:33:11 +01:00
66f7019ad1 merge with anthony master Yann Garniron 2018-02-12 14:12:25 +01:00
7cd8ea50f5 Merge branch 'master' of https://github.com/scemama/quantum_package Yann Garniron 2018-02-12 14:00:56 +01:00
ee53802402 Moved DavdisonDressed in plugins Anthony Scemama 2018-02-09 19:32:04 +01:00
0f75e345c0 Forgot files Anthony Scemama 2018-02-09 18:23:05 +01:00
d8b94c0473 Fixed travis Anthony Scemama 2018-02-09 17:59:50 +01:00
572639e632 Renaming of modules Anthony Scemama 2018-02-09 17:17:27 +01:00
ff4938bfde FIxed AllSingles Anthony Scemama 2018-02-09 16:09:04 +01:00
ea78d114d9 Fixed double declaration of dressing vector Anthony Scemama 2018-02-09 16:06:57 +01:00
d1a1c359f4 Missing file Anthony Scemama 2018-02-09 15:55:21 +01:00
ff1ef59d32 merged with scemama Yann Garniron 2018-02-09 09:58:19 +01:00
08c2a46f44 Fix travis Anthony Scemama 2018-02-08 23:05:17 +01:00
8e689236be Forgot files Anthony Scemama 2018-02-08 22:22:21 +01:00
e44c040434 Fixed travis Anthony Scemama 2018-02-08 22:16:58 +01:00
5f6349e7ac Generalized Davdison for dressed methods Anthony Scemama 2018-02-08 17:48:47 +01:00
eeaad3a3b5 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-02-05 14:47:31 +01:00
f8924a82f4 reduced write on checkpoints Yann Garniron 2018-02-02 13:10:14 +01:00
61e65babd3

Fix for #227 (#228) Anthony Scemama 2018-01-22 02:45:17 +01:00
cee0b40463 Fixed qp_edit Anthony Scemama 2018-01-22 01:46:46 +01:00
d305f14c6e

Fixes #223 (#226) (#61) Anthony Scemama 2018-01-22 01:22:50 +01:00
35708de944 Upgrade to OCaml 4.06 and Core 0.10 Anthony Scemama 2018-01-22 01:19:03 +01:00
2d8b0089f3

Fixes #223 (#226) Anthony Scemama 2018-01-13 18:43:34 +01:00
02161df6d0 Fixes #223 Anthony Scemama 2018-01-13 18:15:12 +01:00
045109056f bug with zmq_state Yann Garniron 2018-01-13 01:55:54 +01:00
b903b9905b

Merge pull request #224 from scemama/master Thomas Applencourt 2018-01-12 16:35:12 -06:00
d31cca38df Fixes #223 Anthony Scemama 2018-01-12 21:42:37 +01:00
5d0dbb304a Memo Anthony Scemama 2018-01-11 10:08:11 +01:00
df3963d1f4

Merge pull request #222 from scemama/master Thomas Applencourt 2018-01-10 14:20:24 -06:00
2550047bb2 Fixed mrcc stoch Anthony Scemama 2018-01-10 19:30:02 +01:00
30235b45a1 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-01-10 19:11:08 +01:00
9103c6cf52 Fixed multi-state Anthony Scemama 2018-01-10 18:11:49 +01:00
09ec85f5e9 SCF Anthony Scemama 2018-01-10 16:54:12 +01:00
a1415feab7 Bug H_Core guess Anthony Scemama 2018-01-09 17:34:15 +01:00
80005aa36e fixed file conflict Yann Garniron 2018-01-09 13:39:06 +01:00
5166768d96 merged stash Yann Garniron 2018-01-09 13:29:34 +01:00
82d37fa2b2 Merge branch 'master' of https://github.com/scemama/quantum_package into stashed Yann Garniron 2018-01-09 12:20:19 +01:00
863782ab79 fixed merge Yann Garniron 2018-01-09 10:41:45 +01:00
5e54333e0f Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2018-01-08 18:27:36 +01:00
9d1ab2848d Fixed linear-dep threshold Anthony Scemama 2018-01-08 18:26:51 +01:00
41b774c064

Distributed davidson may have a bug... Anthony Scemama 2018-01-08 13:41:16 +01:00
a68f3bb909 Fixed travis Anthony Scemama 2018-01-05 18:15:34 +01:00
79f6285472 Fixed nuclei.irp.f Anthony Scemama 2018-01-05 14:39:19 +00:00
b88a0eac78 Removed output variables Anthony Scemama 2018-01-05 14:12:27 +00:00
ddc2dd44e9 Switched back to old 4-idx Anthony Scemama 2018-01-05 15:32:32 +01:00
792288600d Minor changes Anthony Scemama 2018-01-05 15:31:08 +01:00
aeffcfdbb0

Modification to read directly all 1e TApplencourt-patch-1 Thomas Applencourt 2018-01-04 16:27:11 -06:00
ee8d6db3c1 Correct end of line in basis file Anthony Scemama 2017-12-29 16:06:35 +01:00
49d85cf27c State-average weights and Zsh fix Anthony Scemama 2017-12-21 22:59:27 +01:00
cfe0d25d03

Merge pull request #220 from scemama/master Thomas Applencourt 2017-12-20 18:10:08 -06:00
37c07671da

Fix broken QMCPack pseudo (#219) (#59) Anthony Scemama 2017-12-21 00:40:30 +01:00
4a04e769c5 pin old core library Anthony Scemama 2017-12-20 18:02:55 +01:00
279c225f3b

Fix broken QMCPack pseudo (#219) Anthony Scemama 2017-12-19 23:14:03 +01:00
417e6d2027 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2017-12-19 22:21:34 +01:00