Emmanuel Giner
|
edd9add59f
|
fixed bug in FOBOSCF
|
2019-06-28 00:16:47 +02:00 |
|
Emmanuel Giner
|
ef85dcd5b1
|
FOBOCI compiles
|
2019-06-27 23:38:05 +02:00 |
 Anthony Scemama
|
87109fb96b
|
Fixed EZFIO
|
2019-02-05 21:59:26 +01:00 |
|
Thomas Applencourt
|
8a562b6b06
|
Update qp_convert_qmcpack_to_ezfio.py
Fix too long gms converter
|
2018-06-14 15:29:52 -05:00 |
|
Kevin Gasperich
|
eb8176ee18
|
alpha -> beta
|
2018-06-12 13:11:57 -05:00 |
|
M. Chandler Bennett
|
f3f3046563
|
Correcting spin-multiplicity
|
2018-06-12 09:30:37 -04:00 |
|
Kevin Gasperich
|
ebcd925114
|
change dimension of diagonal_Fock_matrix_mo
|
2018-06-11 17:55:20 -05:00 |
|
Anthony Scemama
|
2d8b0089f3
|
Fixes #223 (#226)
|
2018-01-13 18:43:34 +01:00 |
|
Anthony Scemama
|
d31cca38df
|
Fixes #223
|
2018-01-12 21:42:37 +01:00 |
|
Anthony Scemama
|
2550047bb2
|
Fixed mrcc stoch
|
2018-01-10 19:30:02 +01:00 |
|
Anthony Scemama
|
30235b45a1
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-01-10 19:11:08 +01:00 |
|
Anthony Scemama
|
9103c6cf52
|
Fixed multi-state
|
2018-01-10 18:55:08 +01:00 |
|
Anthony Scemama
|
09ec85f5e9
|
SCF
|
2018-01-10 16:54:12 +01:00 |
|
Anthony Scemama
|
a1415feab7
|
Bug H_Core guess
|
2018-01-09 17:34:15 +01:00 |
|
Anthony Scemama
|
a68f3bb909
|
Fixed travis
|
2018-01-05 18:15:34 +01:00 |
|
Anthony Scemama
|
b88a0eac78
|
Removed output variables
|
2018-01-05 14:38:32 +00:00 |
|
Anthony Scemama
|
4a04e769c5
|
pin old core library
|
2017-12-20 18:02:55 +01:00 |
|
Anthony Scemama
|
e8df53857a
|
Fixed QMCPack pseudo bug
|
2017-12-19 22:19:29 +01:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
c4a2b1f9a0
|
Removed useless file
|
2017-12-19 18:28:53 +01:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
17e0518410
|
Revert input coordinates
|
2017-12-19 11:49:48 +01:00 |
|
Anthony Scemama
|
28afcc8c59
|
Fixes #211
|
2017-12-19 09:59:46 +01:00 |
|
Anthony Scemama
|
333b4b1b07
|
Fixed MRCEPA
|
2017-12-18 18:40:49 +01:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
7bb866e8ad
|
Forgot file
|
2017-12-18 18:05:06 +01:00 |
|
Anthony Scemama
|
e837d7d2ad
|
Compiles
|
2017-12-18 14:31:45 +01:00 |
|
Anthony Scemama
|
cf28b687e0
|
Merge branch 'feature/sym' into develop
|
2017-12-18 11:05:15 +01:00 |
|
Anthony Scemama
|
0fefc7c20e
|
Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
|
2017-12-18 10:20:10 +01:00 |
|
Anthony Scemama
|
87e00d415b
|
mrcc_zmq updated for recent changes (#57)
|
2017-12-18 09:34:06 +01:00 |
|
Anthony Scemama
|
407abf5d77
|
Added character tables
|
2017-12-15 19:24:18 +01:00 |
|
Anthony Scemama
|
816e70a683
|
Added symmetry detection
|
2017-12-14 19:03:51 +01:00 |
|
Anthony Scemama
|
a6ed2457b4
|
Nested parallelism in 4idx
|
2017-12-12 16:26:48 +01:00 |
|
Anthony Scemama
|
60ecb0006f
|
Fixed memory leak in 4idx
|
2017-12-12 15:28:27 +01:00 |
|
Anthony Scemama
|
61d1a2b551
|
Fixed old FCI:
|
2017-12-08 17:07:28 +01:00 |
|
Anthony Scemama
|
f93cfb8a6f
|
Revert 4idx
|
2017-12-08 16:17:54 +01:00 |
|
Anthony Scemama
|
ad58d8c55d
|
Removed ezfio_interface file
|
2017-12-08 14:12:39 +01:00 |
|
Anthony Scemama
|
a3c3a32519
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-12-08 14:12:20 +01:00 |
|
Anthony Scemama
|
2472e63bd5
|
Removed parallelism in old selection
|
2017-12-08 10:48:09 +01:00 |
|
Anthony Scemama
|
2b1d6bc9fc
|
Cleaning
|
2017-12-08 09:45:18 +01:00 |
|
Anthony Scemama
|
4f0a90bf6a
|
Fixed EZFIO
|
2017-12-07 10:25:36 +01:00 |
|
Anthony Scemama
|
97297f68a8
|
FCI with NOS
|
2017-12-07 10:02:59 +01:00 |
|
Anthony Scemama
|
f7d715ba6c
|
CIS doesn't read wf
|
2017-12-06 19:22:52 +01:00 |
|
garniron
|
a14e69bdb7
|
Merge branch 'master' into master
|
2017-12-06 16:16:44 +01:00 |
|
Anthony Scemama
|
d98805b3e5
|
Added ZMQ 4idx
|
2017-12-05 18:54:10 +01:00 |
|
Anthony Scemama
|
44f91e4187
|
MRCC merge with garniroy, broken
|
2017-12-04 12:04:46 +01:00 |
|
Anthony Scemama
|
a846375d25
|
MRCC stoch (#56)
* experimental mrcc_sto
* experimental (not working) delta_cancel
* delta_cancel was uninitialized
* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
* mrcc_zmq
* checkpointed mrcc_zmq
* corrected small bias - better balanced checkpoints
* checkpoints were triggered at wrong time
* hardcoded and arbitrary target absolute error for mrcc_zmq
* removed delta_ij_cancel
* removed useless parameter coef in mrcc_part_dress_1c
|
2017-12-04 10:49:37 +01:00 |
|
Anthony Scemama
|
7131a21be6
|
Bug in analyze_wf
|
2017-12-04 10:31:54 +01:00 |
|
Anthony Scemama
|
0c190934a8
|
Format in pseudo
|
2017-12-01 13:27:34 +01:00 |