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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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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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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 |
|
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 |
|
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
|
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
|
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 |
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61daec6ee6
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Removed all libint stuff
|
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
|
2016-05-13 10:25:50 +02:00 |
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078ee95e12
|
Bug in ei_handler
|
2016-05-04 16:14:59 +02:00 |
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d35d555eda
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
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68247ee14a
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Repaired qp_ao_ints
|
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
|
2016-04-16 22:25:35 +02:00 |
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7587b2bff9
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Merge branch 'master' into develop
|
2016-03-30 01:21:48 +02:00 |
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c504518542
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MRCC acceleration
|
2016-03-29 23:18:26 +02:00 |
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57709397d1
|
Cleaning
|
2016-03-28 23:45:25 +02:00 |
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d6b970e8a7
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Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
|
Emmanuel Giner
|
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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TApplencourt
|
67be38f588
|
Add .cc
|
2016-03-07 17:32:33 +01:00 |
|
TApplencourt
|
9f298cf670
|
Working libint
|
2016-03-07 17:28:07 +01:00 |
|
TApplencourt
|
f20e735a18
|
Merging
|
2016-03-04 18:33:04 +01:00 |
|
TApplencourt
|
ca49adfa89
|
First try of libint
|
2016-03-04 18:29:59 +01:00 |
|
TApplencourt
|
6171d5c204
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Transform +/- -> 10
|
2016-03-01 15:41:41 +01:00 |
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d17af2fdc7
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Added clean context termination to ZMQ
|
2016-02-22 20:17:48 +01:00 |
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20a857c446
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Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
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97a966df04
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Threshold in MO transformation
|
2016-01-02 22:04:24 +01:00 |
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6cd35b90bf
|
thr
|
2015-12-11 15:32:05 +01:00 |
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