TApplencourt
|
a2eb71bb27
|
Restor EMSL be dowloand in LCPQ
|
2016-01-15 16:27:43 +01:00 |
|
TApplencourt
|
b1190ec106
|
Beter convert qmcpack
|
2016-01-15 16:27:02 +01:00 |
|
TApplencourt
|
7be215fb43
|
Add qmcpack pack converter
|
2016-01-15 15:19:40 +01:00 |
|
TApplencourt
|
377831ff6f
|
Add qmcpack pack converter
|
2016-01-15 11:52:32 +01:00 |
|
TApplencourt
|
70aeadfe54
|
Fancy
|
2016-01-15 10:59:21 +01:00 |
|
TApplencourt
|
9147569122
|
Chance qp.bats for new basis set usage
|
2016-01-15 10:56:34 +01:00 |
|
TApplencourt
|
6f0fb8dad0
|
Working with the new emsl
|
2016-01-15 10:26:42 +01:00 |
|
Anthony Scemama
|
099c589d78
|
Merge pull request #123 from scemama/master
Using normalized AOs now
|
2016-01-14 12:45:22 -06:00 |
|
|
|
42613a384f
|
install_ocaml.sh corrected
|
2016-01-14 18:15:54 +01:00 |
|
TApplencourt
|
643b3d1cec
|
Add missing $
|
2016-01-14 17:59:56 +01:00 |
|
TApplencourt
|
63315d459c
|
Beter version handle
|
2016-01-14 17:47:18 +01:00 |
|
Thomas Applencourt
|
626f4aafbd
|
Merge pull request #32 from scemama/master
Renamed test in tests
|
2016-01-14 17:42:16 +01:00 |
|
|
|
c2ae5bf131
|
Renamed test in tests
|
2016-01-14 17:12:37 +01:00 |
|
Thomas Applencourt
|
eae5729c85
|
Merge pull request #31 from scemama/master
Merge with Scema
|
2016-01-14 17:05:16 +01:00 |
|
|
|
391c7b3362
|
source quantum_package.rc in travis
|
2016-01-14 17:03:55 +01:00 |
|
TApplencourt
|
acd7918e8e
|
Merge branch 'scemama-master'
|
2016-01-14 17:01:01 +01:00 |
|
TApplencourt
|
f8d44cc0c5
|
Fixing issue
|
2016-01-14 17:00:46 +01:00 |
|
TApplencourt
|
1969a463fe
|
Some modif for the interface with qmcpack
|
2016-01-14 15:18:31 +01:00 |
|
TApplencourt
|
d8fa797cf8
|
Add basis set in qp
|
2016-01-14 15:17:57 +01:00 |
|
|
|
06cada2d92
|
Minor changes in tests
|
2016-01-06 20:53:40 +01:00 |
|
|
|
780cc7ec3c
|
Removed annoying HBO test
|
2016-01-05 02:00:20 +01:00 |
|
|
|
a446273744
|
More robust HBO FCI test
|
2016-01-05 01:52:44 +01:00 |
|
|
|
1db2f21b5e
|
Removed -mavx in config/gfortran
|
2016-01-05 01:46:07 +01:00 |
|
|
|
387b891bfc
|
Merge branch 'garniron-microlist'
|
2016-01-05 01:38:45 +01:00 |
|
|
|
3aaa879d8a
|
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 |
|
|
|
cb896093da
|
Test GCC version fixed
|
2016-01-05 01:17:30 +01:00 |
|
|
|
b72c8a03f6
|
Improved tests
|
2016-01-05 01:04:52 +01:00 |
|
|
|
2c5360a8ee
|
Merge branch 'TApplencourt-master'
|
2016-01-04 10:18:30 +01:00 |
|
|
|
adc95a3678
|
Merge branch 'master' of https://github.com/TApplencourt/quantum_package into TApplencourt-master
Conflicts:
install/scripts/install_ocaml.sh
testing_no_regression/unit_test.py
|
2016-01-04 10:18:09 +01:00 |
|
|
|
a38290cce4
|
Deterministic selection
|
2016-01-04 10:11:40 +01:00 |
|
Yann Garniron
|
389ad54e50
|
forgot some deallocates
|
2016-01-03 10:14:43 +01:00 |
|
Yann Garniron
|
aa6d4c23a5
|
cleaning
|
2016-01-03 10:07:03 +01:00 |
|
|
|
97a966df04
|
Threshold in MO transformation
|
2016-01-02 22:04:24 +01:00 |
|
|
|
1e15ebd70b
|
Changed default threshold for HF and davidson
|
2016-01-02 22:02:24 +01:00 |
|
|
|
26cc06de49
|
Renamed cisd_selection in cisd_selected
|
2016-01-02 21:59:03 +01:00 |
|
|
|
e4b86d9e2b
|
Fixed MP2 and MP2 wf
|
2016-01-02 21:45:28 +01:00 |
|
Yann Garniron
|
16135a7248
|
reduced RAM requirement
|
2016-01-01 11:47:17 +01:00 |
|
Yann Garniron
|
d48ff4c00e
|
removed merdge - buffer size = 8192
|
2015-12-30 11:35:06 +01:00 |
|
Yann Garniron
|
e207c1d51a
|
subroutine merdge
|
2015-12-18 16:19:09 +01:00 |
|
Yann Garniron
|
fa8c502cf6
|
reversed order of is_in_wavefunction and is_connected_to
|
2015-12-18 14:39:44 +01:00 |
|
Yann Garniron
|
0ffefd2f75
|
microlist for is_connected_to
|
2015-12-18 14:29:45 +01:00 |
|
Yann Garniron
|
97bc25183f
|
bug in idx_microlist
|
2015-12-18 13:40:03 +01:00 |
|
Yann Garniron
|
9c61d72fe8
|
generate_h_apply buffer size_max 256->2048
|
2015-12-18 12:10:33 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
|
optimized
|
2015-12-18 12:07:49 +01:00 |
|
Yann Garniron
|
57dbad99c3
|
useless minilist computation
|
2015-12-18 08:33:16 +01:00 |
|
Yann Garniron
|
9ae198d845
|
bug in H_apply
|
2015-12-17 23:32:30 +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
|
786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
|
TApplencourt
|
e7b2a9377c
|
Set new test value
|
2015-12-15 16:26:47 +01:00 |
|
