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a583b54308
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Accelerated Davidson for multiple states
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2016-09-16 18:57:15 +02:00 |
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77b5e99687
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Corrected memory access in MRCC
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2016-09-15 22:01:46 +02:00 |
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Emmanuel Giner
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8a94e0e972
|
working on second order corrections with multi parentage
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2016-09-15 18:34:07 +02:00 |
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9ddb60fd2e
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Removed diagonalize_s2
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2016-09-15 16:11:34 +02:00 |
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76f4087227
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Print S2 in MRCC
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2016-09-15 14:31:34 +02:00 |
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243f46cbca
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Don't mix same spin symmetry with s2eig
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2016-09-13 15:36:36 +02:00 |
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Emmanuel Giner
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0ebfef5233
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new way works for the 1h2p
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2016-09-11 13:13:46 +02:00 |
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Emmanuel Giner
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156cbbdb27
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New way pt2 is ok for 2h1p
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2016-09-10 16:51:09 +02:00 |
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Emmanuel Giner
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9a152ca037
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Beginning new way for computing pt2
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2016-09-10 12:32:33 +02:00 |
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Anthony Scemama
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5610a2f2c2
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Merge pull request #37 from garniron/fci_integral
Fci integral
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2016-09-09 19:38:31 +02:00 |
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84f8556d8d
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Reverted davidson
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2016-09-08 22:42:16 +02:00 |
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21a9b30d2d
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Added Zmatrix module
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2016-09-08 22:40:58 +02:00 |
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Emmanuel Giner
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d5a76190ca
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Good Dyall Hamiltonian
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2016-09-07 14:49:52 +02:00 |
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Yann Garniron
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18084047e4
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compiles - does not work
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2016-09-05 17:16:09 +02:00 |
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Emmanuel Giner
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dbf894a99a
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mrpt new with multi state version
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2016-09-01 17:43:33 +02:00 |
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Yann Garniron
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db3c8bb87b
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init - not working
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2016-09-01 14:43:13 +02:00 |
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Emmanuel Giner
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6ebeae0a10
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MRPT2 new with separated classes
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2016-08-30 18:10:44 +02:00 |
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Emmanuel Giner
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8aebbd02cc
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New PT2 with dressed matrix is working on H2
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2016-08-30 14:10:52 +02:00 |
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Emmanuel Giner
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0075d01bd9
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New perturbation theory is working
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2016-08-26 18:00:49 +02:00 |
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Emmanuel Giner
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78254c68c9
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Formally finished to code the MRPT_Utils
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2016-08-24 16:43:01 +02:00 |
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807c7b8ce6
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Lambda-free MRCC now works
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2016-08-05 17:53:20 +02:00 |
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8b530a6db6
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Added PT2 to FCI ZMQ
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2016-08-04 15:15:14 +02:00 |
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Yann Garniron
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8da0509c5e
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Massively parallel selection
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2016-08-01 16:05:40 +02:00 |
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garniron
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b3df66cd89
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Merge pull request #16 from scemama/develop
Develop
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2016-07-29 10:50:02 +02:00 |
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42a5b96b0d
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Added Energy to qp_run
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2016-07-28 18:53:24 +02:00 |
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Yann Garniron
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e2e28fb301
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merge with scemama/develop
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2016-07-27 16:06:44 +02:00 |
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Yann Garniron
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03958d15a4
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experimental - reversed past and futur
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2016-07-21 15:28:22 +02:00 |
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Yann Garniron
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59ace2439e
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in progress - define number of determinants to add
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2016-07-19 10:15:26 +02:00 |
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Emmanuel Giner
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a0d5869054
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Modifs of fobo-scf
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2016-07-16 16:09:50 +02:00 |
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6a35e89755
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-07-15 15:31:23 +02:00 |
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6492f613a1
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Removed debug
|
2016-07-15 15:31:16 +02:00 |
|
Yann Garniron
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6f63767823
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in progress - iterations
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2016-07-13 18:12:25 +02:00 |
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4c436783ce
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Better Davidson parallelization
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2016-07-13 01:12:05 +02:00 |
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dd441417e8
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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
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2016-07-07 13:30:58 +02:00 |
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Yann Garniron
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ee257c3d6f
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merge with LCPQ
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2016-07-06 16:15:47 +02:00 |
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4b56ae9a3f
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Merge branch 'LCPQ-master'
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2016-07-06 11:30:47 +02:00 |
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025911df0b
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Optimized parallelism of AO ints
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2016-06-23 12:16:09 +02:00 |
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c707f3fee0
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Misplaced deallocate
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2016-06-20 17:39:55 +02:00 |
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7c523340a2
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Merge branch 'master' into develop
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2016-06-16 00:14:14 +02:00 |
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149c69b161
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Bug in diagonalize CI
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2016-06-16 00:14:02 +02:00 |
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ac40124ac6
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Move mmap.f90
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2016-06-15 14:23:19 +02:00 |
|
Anthony Scemama
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1bb1575da2
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Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +02:00 |
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5502f94503
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Allocatable minilist
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2016-06-06 15:40:14 +02:00 |
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f00f11830e
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Upgraded ZeroMQ
|
2016-06-06 10:56:28 +02:00 |
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c551af4de6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-06-06 09:32:44 +02:00 |
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16ac743aac
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OpenMP lock bug
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2016-06-06 09:31:51 +02:00 |
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3781ca757e
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Introduces full_ci_dressed
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2016-05-30 00:29:37 +02:00 |
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fbd2b11fc9
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Introduce PT2 by generator in ZMQ
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2016-05-29 23:24:18 +02:00 |
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e2f4857b83
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Fetch i_generator from ZMQ
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2016-05-29 22:38:06 +02:00 |
|
Yann GARNIRON
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39618c4300
|
corrected mrsc2 for large systems
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2016-05-26 13:52:48 +02:00 |
|
Yann Garniron
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f8ece7d40b
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added OMP - excitations as integer2
|
2016-05-20 11:27:39 +02:00 |
|
Yann Garniron
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33bd506328
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working mrcc
|
2016-05-20 09:44:22 +02:00 |
|
Yann Garniron
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55138005a0
|
mrcc 2nd version - not working
|
2016-05-13 19:28:50 +02:00 |
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67fd40626d
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Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
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2016-05-13 10:25:50 +02:00 |
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7b1a5efb88
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Corrected SVD 1x1 bug
|
2016-05-11 21:59:21 +02:00 |
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08e557dac4
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Repaired ZMQ
|
2016-05-10 23:21:38 +02:00 |
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078ee95e12
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Bug in ei_handler
|
2016-05-04 16:14:59 +02:00 |
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d35d555eda
|
Davidson thresold
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2016-05-02 10:31:57 +02:00 |
|
Emmanuel Giner
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e50cfeee02
|
Integration for DFT seems to be ok, but need to improve the angular part
|
2016-04-21 23:59:50 +02:00 |
|
Emmanuel Giner
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83f77b61c8
|
Two body dm implemented
|
2016-04-18 20:49:49 +02:00 |
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1013b6f7f7
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Replaced PUSH/PULL by REQ/REP
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2016-04-18 12:51:50 +02:00 |
|
Emmanuel Giner
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e432c470a1
|
begin DFT in qp
|
2016-04-17 23:30:04 +02:00 |
|
Emmanuel Giner
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74f465be90
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two bod is ok
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2016-04-17 22:25:25 +02:00 |
|
Emmanuel Giner
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80cf1472ca
|
added the two body dm alpha beta
|
2016-04-04 17:28:49 +02:00 |
|
Yann Garniron
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1469822e94
|
corrected bug in MRCC
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2016-03-31 10:40:39 +02:00 |
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|
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c504518542
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MRCC acceleration
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2016-03-29 23:18:26 +02:00 |
|
Emmanuel Giner
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f030c4b6fe
|
Merged with LCPQ
|
2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
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ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
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d17af2fdc7
|
Added clean context termination to ZMQ
|
2016-02-22 20:17:48 +01:00 |
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9cb9139537
|
Remove dead code
|
2016-02-19 15:07:38 +01:00 |
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20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
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8f5ba570ea
|
Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Emmanuel Giner
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bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
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27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
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19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
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6bbc24c1ec
|
Added the diagonalize_s2 option
|
2016-02-16 17:43:26 +01:00 |
|
Emmanuel Giner
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92dd252be0
|
added the All_singles module
|
2016-02-16 11:14:19 +01:00 |
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|
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6e6a8ac82a
|
Corrected bug in spherical guess MOs
|
2016-02-04 10:56:39 +01:00 |
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fa2187fea0
|
Corrected again bug for 64th MO
|
2016-01-26 01:08:07 +01:00 |
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42b0f7ed13
|
Pseudo is set by ocaml functions
|
2016-01-25 22:45:23 +01:00 |
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|
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a78852b96a
|
Corrected bug in Slater rules (64th MO)
|
2016-01-25 22:17:55 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
|
2016-01-05 01:38:35 +01:00 |
|
Yann Garniron
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aa6d4c23a5
|
cleaning
|
2016-01-03 10:07:03 +01:00 |
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|
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1e15ebd70b
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Changed default threshold for HF and davidson
|
2016-01-02 22:02:24 +01:00 |
|
Yann Garniron
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16135a7248
|
reduced RAM requirement
|
2016-01-01 11:47:17 +01:00 |
|
Yann Garniron
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e207c1d51a
|
subroutine merdge
|
2015-12-18 16:19:09 +01:00 |
|
Yann Garniron
|
97bc25183f
|
bug in idx_microlist
|
2015-12-18 13:40:03 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
|
optimized
|
2015-12-18 12:07:49 +01:00 |
|
Yann Garniron
|
9a515ed0b6
|
better microlist
|
2015-12-17 22:06:57 +01:00 |
|
Yann Garniron
|
424682a7a1
|
apparently working microlist
|
2015-12-16 16:41:22 +01:00 |
|
Yann Garniron
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786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
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53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
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e85a5927a1
|
Natural orbitals using SVD
|
2015-12-08 13:24:43 +01:00 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
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61bcd8c103
|
Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
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e8d5738b76
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Merge eos:/users/p0510/caffarel/quantum_package
|
2015-11-25 18:08:40 +01:00 |
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afbdda0dab
|
README
|
2015-11-25 03:05:49 +01:00 |
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bef37a721c
|
Filter_connected accelerated
|
2015-11-25 02:01:40 +01:00 |
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3d7687e3c3
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Accelerated diagonal element calculations in PT2
|
2015-11-24 17:01:09 +01:00 |
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6cf3dcca0b
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Extended template for pt2
|
2015-11-24 11:40:49 +01:00 |
|
