|
|
d31cca38df
|
Fixes #223
|
2018-01-12 21:42:37 +01:00 |
|
|
|
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 |
|
|
|
7bb866e8ad
|
Forgot file
|
2017-12-18 18:05:06 +01:00 |
|
|
|
e837d7d2ad
|
Compiles
|
2017-12-18 14:31:45 +01:00 |
|
|
|
864a2955e1
|
capitalize_ascii
|
2017-12-18 14:07:17 +01:00 |
|
|
|
87b0257dbe
|
Fixed EZFIO
|
2017-12-18 11:50:10 +01:00 |
|
|
|
9196d3064e
|
Removed ZMQ in 4idx (temporary)
|
2017-12-18 11:26:38 +01:00 |
|
|
|
cf28b687e0
|
Merge branch 'feature/sym' into develop
|
2017-12-18 11:05:15 +01:00 |
|
|
|
a8254ef73c
|
Removed ZMQ_PUSH
|
2017-12-18 11:05:12 +01:00 |
|
|
|
0fefc7c20e
|
Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
|
2017-12-18 10:20:10 +01:00 |
|
|
|
c83dc311b1
|
Fix compiling with gfortran
|
2017-12-18 10:19:23 +01:00 |
|
Anthony Scemama
|
0cf6d6c682
|
Merge LCPQ (#58)
* Should fix #215
* Fix path
You should never modify the repo directly...
|
2017-12-18 09:35:14 +01:00 |
|
Anthony Scemama
|
87e00d415b
|
mrcc_zmq updated for recent changes (#57)
|
2017-12-18 09:34:06 +01:00 |
|
|
|
407abf5d77
|
Added character tables
|
2017-12-15 19:24:18 +01:00 |
|
|
|
816e70a683
|
Added symmetry detection
|
2017-12-14 19:03:51 +01:00 |
|
|
|
af229e7028
|
Load balancing in 4idx
|
2017-12-14 14:04:21 +01:00 |
|
|
|
31b3b7dd79
|
Fixed 4 idx
|
2017-12-12 22:56:09 +01:00 |
|
|
|
2ede44f483
|
Genius amazing parallelism
|
2017-12-12 16:56:14 +01:00 |
|
