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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Commit Graph

742 Commits

Author SHA1 Message Date
eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
2dd38c0bdb Corrected linger bug 2016-08-01 20:31:23 +02:00
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
42a5b96b0d Added Energy to qp_run 2016-07-28 18:53:24 +02:00
Yann Garniron
e2e28fb301 merge with scemama/develop 2016-07-27 16:06:44 +02:00
f1d5782aef Little optimizations 2016-07-27 14:05:51 +02:00
e681b7c37d task server with pub socket 2016-07-26 18:29:52 +02:00
91e412c783 Optim pseudos 2016-07-25 21:00:27 +02:00
Yann Garniron
03958d15a4 experimental - reversed past and futur 2016-07-21 15:28:22 +02:00
Yann Garniron
59ace2439e in progress - define number of determinants to add 2016-07-19 10:15:26 +02:00
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
4c436783ce Better Davidson parallelization 2016-07-13 01:12:05 +02:00
0c30dc29d3 Corrected norm in MRCC 2016-07-13 01:10:36 +02:00
862883cbde Merge branch 'garniron-master' into develop 2016-07-07 13:31:29 +02:00
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
dccd92d351 Minilist 2016-07-07 12:48:07 +02:00
Yann Garniron
ee257c3d6f merge with LCPQ 2016-07-06 16:15:47 +02:00
4b56ae9a3f Merge branch 'LCPQ-master' 2016-07-06 11:30:47 +02:00
8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00
025911df0b Optimized parallelism of AO ints 2016-06-23 12:16:09 +02:00
c707f3fee0 Misplaced deallocate 2016-06-20 17:39:55 +02:00
69f857b690 missing end subroutine 2016-06-20 16:21:13 +02:00
5a4453b74e Accelerated pot_mo_ints.irp.f 2016-06-17 12:42:59 +02:00
27571fc087 Forgot files 2016-06-16 12:52:39 +02:00
ff391db161 mmap seems OK 2016-06-16 12:47:08 +02:00
7c523340a2 Merge branch 'master' into develop 2016-06-16 00:14:14 +02:00
149c69b161 Bug in diagonalize CI 2016-06-16 00:14:02 +02:00
ac40124ac6 Move mmap.f90 2016-06-15 14:23:19 +02:00
39366f7ec1 mmap works for integrals 2016-06-14 13:59:05 +02:00
Anthony Scemama
1bb1575da2 Merge pull request #167 from scemama/master
OpenMP Bug corrected
2016-06-06 23:30:11 +02:00
5502f94503 Allocatable minilist 2016-06-06 15:40:14 +02:00
f00f11830e Upgraded ZeroMQ 2016-06-06 10:56:28 +02:00
c551af4de6 Merge branch 'master' of github.com:scemama/quantum_package 2016-06-06 09:32:44 +02:00
16ac743aac OpenMP lock bug 2016-06-06 09:31:51 +02:00
61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +02:00
3781ca757e Introduces full_ci_dressed 2016-05-30 00:29:37 +02:00
fbd2b11fc9 Introduce PT2 by generator in ZMQ 2016-05-29 23:24:18 +02:00
e2f4857b83 Fetch i_generator from ZMQ 2016-05-29 22:38:06 +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
3f2f870281 ZMQ socket options 2016-05-26 12:12:43 +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
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
7b1a5efb88 Corrected SVD 1x1 bug 2016-05-11 21:59:21 +02:00