Emmanuel Giner
e327757118
fixed rs_ks_scf density
2019-01-09 18:38:44 +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
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
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
Emmanuel Giner
b7ab24aea2
Merge pull request #49 from scemama/master
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merge
2019-01-08 11:54:10 +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
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
Emmanuel Giner
15c15a65f7
merge with Toto
2019-01-04 16:42:55 +01:00
c297dbef83
qp_test can run only one test
2019-01-04 03:21:42 +01:00
0ee16e8d85
Reordered tests
2019-01-04 02:41:19 +01:00
Emmanuel Giner
d924386eed
added qp_e_conv_fci and print_e_conv.irp.f
2019-01-04 02:17:55 +01:00
9541e7ac4a
Documentation
2019-01-04 02:10:02 +01:00
e46ea31b96
Tests OK for CISD
2019-01-04 00:03:58 +01:00
b3f3a280fe
S^2 penalty and cisd tests
2019-01-03 23:38:02 +01:00
Anthony Scemama
d1c324d8f3
Toto ( #85 )
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* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
* added qp_e_conv_fci
* changed the doc
* added some README.rst
* modifs in docs
* introduced the sgn grids
* added 21.rsks.bats
* added EZFIO.cfg
2019-01-03 14:52:58 +01:00
Emmanuel Giner
a45a5a9690
added EZFIO.cfg
2019-01-03 13:23:38 +01:00
Emmanuel Giner
84f02fa118
merged with toto
2019-01-03 12:57:54 +01:00
a9191d23b2
Documentation
2019-01-02 23:04:13 +01:00
Anthony Scemama
c7894e3419
Toto ( #84 )
...
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
* added qp_e_conv_fci
* changed the doc
* added some README.rst
* modifs in docs
* introduced the sgn grids
* added 21.rsks.bats
2019-01-02 21:48:54 +01:00
590a0d5e41
Fixed tests in CIS
2019-01-02 21:41:38 +01:00
3ca45776cb
irpf90 v1.7.3
2019-01-02 21:40:18 +01:00
Emmanuel Giner
75ca9b2160
added 21.rsks.bats
2019-01-02 16:10:15 +01:00