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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 13:53:49 +01:00
Commit Graph

2712 Commits

Author SHA1 Message Date
e89eeae6ec Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master 2018-05-24 16:21:33 +02:00
Kevin Gasperich
bfb0c8732c corrected conditional related to data types (#234)
difference between out_val and tmp_val is integral_kind (instead of key_kind)
2018-05-22 20:51:43 +02:00
Kevin Gasperich
156c797ec9 fixed incorrect indices in checking of reverse bielec indexing function (#233) 2018-05-17 18:25:34 +02:00
7e0c5b609f Python2 2018-05-15 11:06:16 +02:00
Thomas Applencourt
850c438956
Change the url for GMP. The officiel website is down sometime 2018-05-09 17:17:12 -05:00
91eb591572 Changes for OCaml zmq-5.0 2018-05-09 12:22:54 +02:00
1311fd72bd Changes for OCaml zmq-5.0 2018-05-09 11:31:32 +02:00
596cb71894 Fixed reading MOs 2018-05-07 23:49:46 +02:00
de60a016c8
Delete tree_dependency.png 2018-05-07 23:44:58 +02:00
Thomas Applencourt
548aa4f2fb
Update README.md 2018-05-07 16:37:07 -05:00
Anthony Scemama
ca3b0e9825
Trying to fix jbuilder bug in OCaml installation 2018-03-07 19:45:52 +01:00
Thomas Applencourt
60a55b1215 Add a symlink lib64->lib (#231) 2018-02-16 21:57:20 +01:00
Anthony Scemama
61e65babd3
Fix for #227 (#228)
* Fixes #223

* Upgrade to OCaml 4.06 and Core 0.10

* Fixes #223 (#226) (#61)

* Fixed qp_edit
2018-01-22 02:45:17 +01:00
Anthony Scemama
2d8b0089f3
Fixes #223 (#226) 2018-01-13 18:43:34 +01:00
Thomas Applencourt
b903b9905b
Merge pull request #224 from scemama/master
Fixes  #223
2018-01-12 16:35:12 -06:00
d31cca38df Fixes #223 2018-01-12 21:42:37 +01:00
Thomas Applencourt
df3963d1f4
Merge pull request #222 from scemama/master
Bug fixes
2018-01-10 14:20:24 -06:00
2550047bb2 Fixed mrcc stoch 2018-01-10 19:30:02 +01:00
30235b45a1 Merge branch 'master' of github.com:scemama/quantum_package 2018-01-10 19:11:08 +01:00
9103c6cf52 Fixed multi-state 2018-01-10 18:55:08 +01:00
09ec85f5e9 SCF 2018-01-10 16:54:12 +01:00
a1415feab7 Bug H_Core guess 2018-01-09 17:34:15 +01:00
5e54333e0f Merge branch 'master' of github.com:LCPQ/quantum_package 2018-01-08 18:27:36 +01:00
9d1ab2848d Fixed linear-dep threshold 2018-01-08 18:26:51 +01:00
Anthony Scemama
41b774c064
Distributed davidson may have a bug... 2018-01-08 13:41:16 +01:00
a68f3bb909 Fixed travis 2018-01-05 18:15:34 +01:00
79f6285472 Fixed nuclei.irp.f 2018-01-05 14:39:19 +00:00
b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
ddc2dd44e9 Switched back to old 4-idx 2018-01-05 15:32:32 +01:00
792288600d Minor changes 2018-01-05 15:31:08 +01:00
ee8d6db3c1 Correct end of line in basis file 2017-12-29 16:06:35 +01:00
49d85cf27c State-average weights and Zsh fix 2017-12-21 22:59:27 +01:00
Thomas Applencourt
cfe0d25d03
Merge pull request #220 from scemama/master
Avoid using Core v0.10.0 and stick to v0.9.1
2017-12-20 18:10:08 -06:00
Anthony Scemama
37c07671da
Fix broken QMCPack pseudo (#219) (#59)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI

* Multi-state modification for qmcpack

* Removed useless file

* Fixed QMCPack pseudo bug
2017-12-21 00:40:30 +01:00
4a04e769c5 pin old core library 2017-12-20 18:02:55 +01:00
Anthony Scemama
279c225f3b
Fix broken QMCPack pseudo (#219)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI

* Multi-state modification for qmcpack

* Removed useless file

* Fixed QMCPack pseudo bug
2017-12-19 23:14:03 +01:00
417e6d2027 Merge branch 'master' of github.com:LCPQ/quantum_package 2017-12-19 22:21:34 +01:00
e8df53857a Fixed QMCPack pseudo bug 2017-12-19 22:19:29 +01:00
Anthony Scemama
e70bf2800e
Multi-state in qmcpack (#218)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI

* Multi-state modification for qmcpack

* Removed useless file
2017-12-19 18:33:34 +01:00
65dbaf64c2 Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	data/list_element.txt
	plugins/Symmetry/aos.irp.f
	plugins/Symmetry/find_sym.irp.f
2017-12-19 18:32:31 +01:00
c4a2b1f9a0 Removed useless file 2017-12-19 18:28:53 +01:00
f838765834 Multi-state modification for qmcpack 2017-12-19 18:27:39 +01:00
Anthony Scemama
7ebc2ac896
Fixed last merge (#217)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI
2017-12-19 13:48:21 +01:00
d031148512 Fix MPI 2017-12-19 11:54:20 +01:00
17e0518410 Revert input coordinates 2017-12-19 11:49:48 +01:00
ac37a499d3 Removed debug print 2017-12-19 10:07:13 +01:00
28afcc8c59 Fixes #211 2017-12-19 09:59:46 +01:00
Thomas Applencourt
eac2c81f98
Merge pull request #216 from scemama/master
MPI + Bug in density matrix + extrapolation + Amazing
2017-12-18 13:08:48 -06:00
333b4b1b07 Fixed MRCEPA 2017-12-18 18:40:49 +01:00
7fe2ff4605 Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
2017-12-18 18:37:04 +01:00