Yann Garniron
|
418190168e
|
forgot to add selection_types.f90
|
2016-07-21 13:30:10 +02:00 |
|
Yann Garniron
|
8f30f0d4e0
|
pt2
|
2016-07-21 13:24:25 +02:00 |
|
Yann Garniron
|
7ff61ed5aa
|
faster create_microlist_double
|
2016-07-19 15:17:44 +02:00 |
|
Yann Garniron
|
bf1248eb86
|
working - no pt2
|
2016-07-19 15:00:20 +02:00 |
|
Yann Garniron
|
59ace2439e
|
in progress - define number of determinants to add
|
2016-07-19 10:15:26 +02:00 |
|
|
|
c9d6f89aa8
|
Change in MRCC_utils
|
2016-07-18 16:22:42 +02:00 |
|
Emmanuel Giner
|
a0d5869054
|
Modifs of fobo-scf
|
2016-07-16 16:09:50 +02:00 |
|
|
|
6a35e89755
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-07-15 15:31:23 +02:00 |
|
|
|
6492f613a1
|
Removed debug
|
2016-07-15 15:31:16 +02:00 |
|
Yann Garniron
|
6f63767823
|
in progress - iterations
|
2016-07-13 18:12:25 +02:00 |
|
Yann Garniron
|
32e911cea8
|
union microlist
|
2016-07-13 13:17:26 +02:00 |
|
Yann Garniron
|
ece06c79ae
|
actually working except for ZMQ...
|
2016-07-13 11:32:31 +02:00 |
|
|
|
d49776cad7
|
Travis did not compile
|
2016-07-13 09:06:06 +02:00 |
|
|
|
4c436783ce
|
Better Davidson parallelization
|
2016-07-13 01:12:05 +02:00 |
|
|
|
0c30dc29d3
|
Corrected norm in MRCC
|
2016-07-13 01:10:36 +02:00 |
|
Yann Garniron
|
1dff7b5426
|
working except for ZMQ
|
2016-07-12 14:29:17 +02:00 |
|
Yann Garniron
|
59cf09ad65
|
init
|
2016-07-11 12:36:58 +02:00 |
|
|
|
862883cbde
|
Merge branch 'garniron-master' into develop
|
2016-07-07 13:31:29 +02:00 |
|
|
|
dd441417e8
|
Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
config/ifort.cfg
data/pseudo/tn_df
plugins/MRCC_Utils/H_apply.irp.f
src/Determinants/H_apply_zmq.template.f
src/Determinants/davidson.irp.f
src/Utils/LinearAlgebra.irp.f
|
2016-07-07 13:30:58 +02:00 |
|
|
|
dccd92d351
|
Minilist
|
2016-07-07 12:48:07 +02:00 |
|
Yann Garniron
|
ee257c3d6f
|
merge with LCPQ
|
2016-07-06 16:15:47 +02:00 |
|
Yann Garniron
|
1bc8bb0a06
|
added lambda_type
|
2016-07-06 15:53:16 +02:00 |
|
Yann Garniron
|
6481083bc3
|
N_states > 1
|
2016-07-06 15:43:21 +02:00 |
|
|
|
e09386b43a
|
Merge branch 'master' into develop
|
2016-07-06 11:31:04 +02:00 |
|
|
|
4b56ae9a3f
|
Merge branch 'LCPQ-master'
|
2016-07-06 11:30:47 +02:00 |
|
|
|
f3d60d9a4c
|
Merge branch 'master' into develop
|
2016-07-06 11:29:50 +02:00 |
|
Yann Garniron
|
e319cb7f1d
|
ref-dependent amplitudes
|
2016-07-06 11:28:52 +02:00 |
|
|
|
8e02fe0497
|
Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
|
|
|
1aeaa392bb
|
Added Trouiller-Martins Ag and Au pseudos
|
2016-07-05 13:49:59 +02:00 |
|
|
|
1157e22fab
|
Periodic table up to Xe
|
2016-07-04 18:25:22 +02:00 |
|
|
|
025911df0b
|
Optimized parallelism of AO ints
|
2016-06-23 12:16:09 +02:00 |
|
|
|
c707f3fee0
|
Misplaced deallocate
|
2016-06-20 17:39:55 +02:00 |
|
|
|
2d0c39edc9
|
Avoid NaN
|
2016-06-20 17:09:39 +02:00 |
|
|
|
69f857b690
|
missing end subroutine
|
2016-06-20 16:21:13 +02:00 |
|
Yann Garniron
|
df83a33cac
|
renormalize x_new
|
2016-06-20 15:02:47 +02:00 |
|
Yann Garniron
|
c7f96406b3
|
bug in dIj - unsorted index
|
2016-06-20 14:09:40 +02:00 |
|
Yann Garniron
|
0e18a2790b
|
parallel AtA*X
|
2016-06-20 10:52:54 +02:00 |
|
|
|
5a4453b74e
|
Accelerated pot_mo_ints.irp.f
|
2016-06-17 12:42:59 +02:00 |
|
|
|
27571fc087
|
Forgot files
|
2016-06-16 12:52:39 +02:00 |
|
|
|
ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
|
Yann Garniron
|
d55b0a0b5e
|
lambda using matrix products
|
2016-06-16 11:58:59 +02:00 |
|
|
|
7c523340a2
|
Merge branch 'master' into develop
|
2016-06-16 00:14:14 +02:00 |
|
|
|
149c69b161
|
Bug in diagonalize CI
|
2016-06-16 00:14:02 +02:00 |
|
|
|
ac40124ac6
|
Move mmap.f90
|
2016-06-15 14:23:19 +02:00 |
|
Yann Garniron
|
79cbe7b7f1
|
slow but working experimental lambda
|
2016-06-15 10:07:00 +02:00 |
|
Yann Garniron
|
8be7b96633
|
experimental lambda mrcc
|
2016-06-14 15:26:50 +02:00 |
|
Yann Garniron
|
5db286b027
|
experimental lambda
|
2016-06-14 14:37:46 +02:00 |
|
|
|
39366f7ec1
|
mmap works for integrals
|
2016-06-14 13:59:05 +02:00 |
|
Yann Garniron
|
9b23430872
|
reactivated microlists
|
2016-06-14 09:22:32 +02:00 |
|
|
|
20ad57e8c6
|
Merge branch 'master' into develop
|
2016-06-13 10:29:49 +02:00 |
|
