Emmanuel Giner
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d13853691a
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conflicts minimized for merge
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2016-11-02 17:39:39 +01:00 |
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Emmanuel Giner
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124d918021
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forgotten files
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2016-11-02 16:01:01 +01:00 |
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TApplencourt
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25b360a409
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Update documetation...
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2016-11-01 17:07:55 -05:00 |
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3946c710fe
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Accelerated mono-excitations (mipi miip)
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2016-10-28 22:37:05 +02:00 |
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156a3f551b
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Accelerated integral access
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2016-10-28 22:06:25 +02:00 |
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62e8d1a0ac
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The qp_run queue now pops from the back
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2016-10-18 13:38:45 +02:00 |
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Emmanuel Giner
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bd91472407
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selected integrals is ok
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2016-10-12 21:29:15 +02:00 |
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7fcb4008de
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Improved parallel davidson
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2016-10-11 22:45:40 +02:00 |
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Emmanuel Giner
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82a29d5603
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no vvv integrals is ok
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2016-10-11 19:03:23 +02:00 |
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6e897584e9
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Bug in integrals
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2016-10-10 17:08:53 +02:00 |
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3050eedc1f
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Comments
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2016-10-10 16:38:06 +02:00 |
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311df93d20
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Corrected N_states N_states_diag i parallel davidson
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2016-10-06 14:35:43 +02:00 |
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8a87b924f9
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Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
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2016-09-22 12:19:43 +02:00 |
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dd60cda0ee
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--amend
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2016-09-22 12:15:20 +02:00 |
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d171e34a38
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Save Mono integrals to disk
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2016-09-22 11:28:27 +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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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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e681b7c37d
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task server with pub socket
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2016-07-26 18:29:52 +02:00 |
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c9d6f89aa8
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Change in MRCC_utils
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2016-07-18 16:22:42 +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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0c30dc29d3
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Corrected norm in MRCC
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2016-07-13 01:10:36 +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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ff391db161
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mmap seems OK
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2016-06-16 12:47:08 +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 |
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39366f7ec1
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mmap works for integrals
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2016-06-14 13:59:05 +02:00 |
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Anthony Scemama
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1bb1575da2
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Merge pull request #167 from scemama/master
OpenMP Bug corrected
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2016-06-06 23:30:11 +02:00 |
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61daec6ee6
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Removed all libint stuff
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2016-06-03 11:12:41 +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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078ee95e12
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Bug in ei_handler
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2016-05-04 16:14:59 +02:00 |
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d35d555eda
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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68247ee14a
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Repaired qp_ao_ints
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2016-04-19 20:34:43 +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 |
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0a226a83f1
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Not working
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2016-04-16 22:25:35 +02:00 |
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7587b2bff9
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Merge branch 'master' into develop
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2016-03-30 01:21:48 +02:00 |
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c504518542
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MRCC acceleration
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2016-03-29 23:18:26 +02:00 |
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57709397d1
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Cleaning
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2016-03-28 23:45:25 +02:00 |
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d6b970e8a7
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Auto-generation of libint required files
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2016-03-22 13:28:03 +01:00 |
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Emmanuel Giner
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f030c4b6fe
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Merged with LCPQ
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2016-03-14 16:12:25 +01:00 |
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Emmanuel Giner
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ac8e530372
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FOBO-SCF executable works
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2016-03-11 23:27:39 +01:00 |
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TApplencourt
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67be38f588
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Add .cc
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2016-03-07 17:32:33 +01:00 |
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TApplencourt
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9f298cf670
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Working libint
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2016-03-07 17:28:07 +01:00 |
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TApplencourt
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f20e735a18
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Merging
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2016-03-04 18:33:04 +01:00 |
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TApplencourt
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ca49adfa89
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First try of libint
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2016-03-04 18:29:59 +01:00 |
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TApplencourt
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6171d5c204
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Transform +/- -> 10
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2016-03-01 15:41:41 +01:00 |
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d17af2fdc7
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Added clean context termination to ZMQ
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2016-02-22 20:17:48 +01:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +01:00 |
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97a966df04
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Threshold in MO transformation
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2016-01-02 22:04:24 +01:00 |
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6cd35b90bf
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thr
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2015-12-11 15:32:05 +01:00 |
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13857ccebe
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Using normalized atomic basis functions now
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2015-12-11 14:32:41 +01:00 |
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204984bdd8
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Fixed AO integrals (reliable socket)
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2015-12-09 23:20:34 +01:00 |
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53ba951186
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Added canonical orthogonalization and accelerated Tasks
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2015-12-09 18:53:38 +01:00 |
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cc56ac8d3a
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Task Server
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2015-12-07 22:05:41 +01:00 |
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caffarel
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df6ca0ee05
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Downgraded ZeroMQ to 4.0.7
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2015-12-04 20:02:35 +01:00 |
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cf12806fc7
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Forgot file
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2015-12-01 16:45:41 +01:00 |
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94cf7c2b32
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AO integrals with ZeroMQ
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2015-12-01 16:32:01 +01:00 |
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6d05c72143
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Added CAS-SCF module
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2015-11-30 19:36:18 +01:00 |
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e8d5738b76
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Merge eos:/users/p0510/caffarel/quantum_package
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2015-11-25 18:08:40 +01:00 |
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985090e885
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Static array sizes in integrals
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2015-11-25 10:18:34 +01:00 |
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afbdda0dab
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README
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2015-11-25 03:05:49 +01:00 |
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1254176e90
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Prefetching in map_integrals
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2015-11-25 03:02:19 +01:00 |
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d05c851ba6
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cleaning
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2015-11-25 01:08:31 +01:00 |
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d56c9dcb0f
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Option to add automatically dummy basis functions
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2015-11-17 22:25:26 +01:00 |
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b3d0c06209
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Added integrals access benchmark
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2015-11-17 00:16:00 +01:00 |
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62a8253244
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Introduced Schwartz screening in map_get
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2015-11-16 22:08:36 +01:00 |
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1e336aeca1
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Added Schwartz in AOs
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2015-11-16 20:13:06 +01:00 |
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5470e05913
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Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
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57b9f1d0c2
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-10-13 09:27:14 +02:00 |
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dc3cfb9dbd
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English
|
2015-10-06 15:33:11 +02:00 |
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21f18406b7
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Integrals goind from Write to Read
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2015-09-22 13:42:23 +02:00 |
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13ce974ee4
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Corrected bug to read/write ao integrals
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2015-09-19 15:05:28 +02:00 |
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c910257927
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Tests OK again.
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2015-09-19 02:00:26 +02:00 |
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f52e877f7c
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CISD save energy
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2015-09-11 15:30:44 +02:00 |
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Thomas Applencourt
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1c35435ea6
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Fixing doc in double
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2015-07-28 17:18:45 +02:00 |
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Thomas Applencourt
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97c0dcf40b
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Fix qp_install_module
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2015-07-28 17:02:00 +02:00 |
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Thomas Applencourt
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b97e337f4b
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Refortorisation of update_readme
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2015-07-28 16:45:45 +02:00 |
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05124ab5d4
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Cleaned MRCC in MRCC_Utils
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2015-07-13 18:00:38 +02:00 |
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Manu
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12e81de1c7
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MRCC converges with tiny matrixes
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2015-07-03 19:19:44 +02:00 |
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Thomas Applencourt
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39aca82195
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Modify gitignore
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2015-06-25 16:52:08 +02:00 |
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Thomas Applencourt
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4205e42820
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Fix maj tree
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2015-06-24 10:51:49 +02:00 |
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Thomas Applencourt
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93eafd009d
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Update the EZFIO.cfg with the new keyword
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2015-06-18 15:04:44 +02:00 |
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Thomas Applencourt
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62ef20c607
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Cleaning but qp_ninja is now long...
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2015-06-04 17:01:50 +02:00 |
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Thomas Applencourt
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2ecacdd18e
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Realy fix the readme... Maybe to mush
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2015-06-04 12:15:54 +02:00 |
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Thomas Applencourt
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23921b3e08
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Add mising tree
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2015-06-04 12:10:48 +02:00 |
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Thomas Applencourt
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81ca7f2545
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Remove ASSUMPTIONS.rst. Put it direcly in README.rst
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2015-06-04 11:17:01 +02:00 |
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Thomas Applencourt
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be114d1d88
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BYE BYE MAKEFILE ninja !
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2015-06-03 17:52:41 +02:00 |
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Thomas Applencourt
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c63cbab3ee
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Fix include
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2015-06-03 15:32:43 +02:00 |
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Thomas Applencourt
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8bf723dcfc
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Mega cleaning.
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2015-06-02 18:17:59 +02:00 |
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Thomas Applencourt
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5f0883c05c
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Fix cache_compile.py and ninja make all the binary
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2015-05-28 12:03:14 +02:00 |
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Thomas Applencourt
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ba49beff36
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Remove makefile.depend dependancy !
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2015-05-27 11:02:13 +02:00 |
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Thomas Applencourt
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af1acde61f
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Add Update_readme to ninja
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2015-05-26 17:43:43 +02:00 |
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Thomas Applencourt
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47b8ca4873
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Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary!
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2015-05-25 18:40:20 +02:00 |
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Thomas Applencourt
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c392599f84
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Still working on ninja
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2015-05-21 11:30:15 +02:00 |
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Thomas Applencourt
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1157baa8e3
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Fix a dependancy when disosiate bielec_integral and mono_elec
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2015-05-12 11:55:52 +02:00 |
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Thomas Applencourt
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6d8004e723
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Change Bielec_integrals => Integrals_Bielec
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2015-05-12 11:30:05 +02:00 |
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