Anthony Scemama
83061d4779
Toto ( #89 )
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* added frozen_orb_scd
* changed save_singles to compute_singles
2019-01-09 16:01:56 +01:00
Thomas Applencourt
314e98a0d1
Little refractoring ( #88 )
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* Fix header
* little refractoring
* Follow good bash rules
* Update ifort.cfg
* One liners
2019-01-09 16:00:56 +01:00
Emmanuel Giner
2425201c81
changed save_singles to compute_singles
2019-01-09 15:52:36 +01:00
Emmanuel Giner
119150710e
Merge pull request #52 from scemama/master
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merge
2019-01-09 15:34:21 +01:00
b10f6227f3
Fixed FCI test
2019-01-09 14:10:16 +01:00
9ed92354a4
fixed tests
2019-01-09 13:59:24 +01:00
Emmanuel Giner
2efdecc167
Merge pull request #51 from scemama/master
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merge
2019-01-09 12:41:17 +01:00
ce325c71e9
Fixed paths.rc
2019-01-09 11:56:59 +01:00
c0546531ae
Better estimate of the PT2 memory
2019-01-09 11:49:08 +01:00
a38b57ac34
Better estimate of the PT2 memory
2019-01-09 11:31:59 +01:00
bd72bace4e
Doc
2019-01-09 02:45:13 +01:00
4258a7a6f2
Added qpsh, the QP shell
2019-01-09 02:44:30 +01:00
0c02733cde
Fixed ocaml.rc
2019-01-09 01:09:59 +01:00
c5f03c9097
configure -help
2019-01-09 01:04:07 +01:00
76144c90d4
Fixed rc
2019-01-09 00:55:22 +01:00
8199ec2b5c
Updated quantum_package.rc
2019-01-08 23:48:59 +01:00
a37c1e3b68
Remove duplicates in selection buffer
2019-01-08 19:45:38 +01:00
Emmanuel Giner
29898effae
Merge pull request #50 from scemama/master
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merge
2019-01-08 19:16:34 +01:00
a82cbdb22e
Fixed fci
2019-01-08 19:02:04 +01:00
bca983cd84
Updated scripts
2019-01-08 18:16:50 +01:00
Emmanuel Giner
b7ab24aea2
Merge pull request #49 from scemama/master
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merge
2019-01-08 11:54:10 +01:00
62f0d2fc52
Doc
2019-01-08 11:10:41 +01:00
c3326e5a5b
Optim in PT2
2019-01-07 18:08:38 +01:00
Emmanuel Giner
45116ad60f
Merge pull request #48 from scemama/master
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Stochastic CIPSI
2019-01-07 17:36:27 +01:00
Emmanuel Giner
b2b73671b4
added frozen_orb_scd
2019-01-07 17:34:35 +01:00
9aee7fab76
Added FCI tests
2019-01-07 16:16:56 +01:00
d90e7e33d6
Cleaned dgemm
2019-01-07 11:30:48 +01:00
c48b0fa6f7
Merge branch 'toto' of git://github.com/eginer/quantum_package
2019-01-07 01:43:56 +01:00
bab351a241
Fixed tests
2019-01-07 01:31:24 +01:00
7258f78305
Improved KSRS, but tests fail
2019-01-07 01:19:01 +01:00
3c5951c8e1
Error in tests
2019-01-07 00:50:25 +01:00
f88bbbf11a
Documentation
2019-01-07 00:39:54 +01:00
61bc71a1c6
Shortened tests for Travis
2019-01-07 00:25:08 +01:00
Emmanuel Giner
6e6a165610
changed tests in rs_ks_scf
2019-01-06 21:16:09 +01:00
Emmanuel Giner
d3b9bcc035
Merge branch 'scemama-master' into toto
2019-01-06 20:54:44 +01:00
Emmanuel Giner
6c9d4c3e21
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
2019-01-06 20:45:13 +01:00
Emmanuel Giner
55d34c1fc9
minor changes
2019-01-06 20:43:28 +01:00
e3a0722796
Stochastic selection work
2019-01-06 16:14:45 +01:00
b8bd99d449
Fixing tests
2019-01-05 03:10:56 +01:00
cbf86db3d0
Fixing tests
2019-01-05 03:10:00 +01:00
beddd31c60
Rename one_e and two_e
2019-01-05 02:58:15 +01:00
ec67a21235
Fixed test
2019-01-05 02:06:49 +01:00
4504f35336
Fixed CISD test
2019-01-05 02:00:22 +01:00
a85f1212f3
A lot of renaming
2019-01-05 01:58:19 +01:00
af55bf49a1
A lot of renaming
2019-01-05 01:11:55 +01:00
Thomas Applencourt
3c6942c690
Add new IO point for better restarting ( #86 )
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* Add new IO point for beter restarting
* Fix configure for bats
* Fix missing file. Standardize the way to construct hamiltonien
* Do not provide *_pseudo_integral if not needed. Remove false dependency in the dataflow graph
* Add automatic generation of provider for disk_acess
* Fix naming of provider from Disk_acess
* Fix diskacess generation
* Remove spurious files
* Change logic in naming
* Add more layer of io for ao_one_e_integrals
* Add IO layer for MO one e fix AO one
* Why not...
* Update configure
2019-01-04 22:57:29 +01:00
d2179f5fab
Fixed travis
2019-01-04 19:14:46 +01:00
Emmanuel Giner
8c2603873a
Merge pull request #46 from scemama/master
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merge simpson
2019-01-04 18:37:05 +01:00
cb0ac6956c
Merge branch 'master' of github.com:scemama/quantum_package
2019-01-04 18:35:19 +01:00
51f36f1389
EZFIO version 1.3.4
2019-01-04 18:35:06 +01:00
