|
|
bbb67f88b5
|
DMC dressing
|
2021-08-24 17:45:47 +02:00 |
|
|
|
f4b4f62618
|
Integrated Jastrow Mu
|
2021-07-31 11:33:20 +02:00 |
|
|
|
ccfeef0d4f
|
Added Eq refs
|
2021-07-30 18:34:45 +02:00 |
|
|
|
5e8de3e583
|
Merge /home/scemama/qmcchem_mu
|
2021-07-30 18:18:37 +02:00 |
|
|
|
5910d853a1
|
WIP Transcorrelated
|
2021-07-30 18:18:18 +02:00 |
|
|
|
1400ed3daf
|
Added Jastrow mu (giner)
|
2021-07-30 18:15:13 +02:00 |
|
|
|
2437ffe6e4
|
Fixed H and S matrices
|
2021-07-23 23:34:08 +02:00 |
|
|
|
374cae3754
|
keep svd coefs
|
2021-06-29 15:56:10 +02:00 |
|
|
|
205a89e391
|
keep svd coefs
|
2021-06-29 15:55:53 +02:00 |
|
|
|
0898c98575
|
Fast SVD
|
2021-06-21 14:30:29 +02:00 |
|
|
|
3815c4ef35
|
Swaps in determinants
|
2021-06-07 23:41:37 +02:00 |
|
|
|
248545e558
|
DIR -> OMP
|
2021-05-31 14:01:33 +02:00 |
|
|
|
216ddc4351
|
Fixed t_DMC
|
2021-05-24 16:05:38 +02:00 |
|
|
|
8ac9bcb963
|
New scheme for pseudo explosion
|
2021-05-14 14:03:34 +02:00 |
|
|
|
2a68a494c4
|
Bug e=elec_beta_num+1,elec_num
|
2021-02-24 14:04:36 +01:00 |
|
|
|
7e4c64a81b
|
Minor changes
|
2020-08-26 10:41:53 +02:00 |
|
|
|
5657597900
|
Introduced psi_det_tmp
|
2020-07-17 21:19:06 +02:00 |
|
|
|
5db05a2aee
|
Add routines for CI optimization
|
2020-07-17 13:05:34 +02:00 |
|
|
|
a4f49f04c5
|
CI Overlap matrix
|
2020-07-14 15:07:17 +02:00 |
|
|
|
b837d4f346
|
Avoid pseudo explosion
|
2020-05-26 01:46:14 +02:00 |
|
|
|
9b191eaa7b
|
More precise Ylm
|
2020-05-24 03:02:00 +02:00 |
|
|
|
e9706cee7a
|
Fixed exploding energies with pseudos
|
2020-05-11 13:49:07 +02:00 |
|
|
|
f41412658e
|
Jastrow optimization script
|
2020-05-04 12:13:06 +02:00 |
|
|
|
61d746713e
|
Added properties_ci
|
2020-04-14 18:19:51 +02:00 |
|
|
|
be84027a8c
|
Fixed Makefiles
|
2019-10-01 09:36:29 +02:00 |
|
|
|
380169d219
|
Fixing Ocaml
|
2019-07-23 17:27:02 +02:00 |
|
|
|
7088c263be
|
Updates
|
2019-07-01 11:32:01 +02:00 |
|
|
|
cc0620ee32
|
Fixed zmq_ezfio
|
2018-09-12 09:34:51 +02:00 |
|
|
|
3c0d404661
|
Fixed BeH with pseudos
|
2018-07-16 18:48:42 +02:00 |
|
|
|
1e9b94374f
|
Merge branch 'master' of github.com:scemama/qmcchem
|
2018-07-13 11:37:21 +02:00 |
|
|
|
38933ba9c8
|
Fixed explosion of population for BeH
|
2018-07-13 11:36:50 +02:00 |
|
|
|
fe9209e7de
|
Update on Olympe
|
2018-07-13 10:05:51 +02:00 |
|
|
|
f2fb5fec11
|
Downgraded dependencies
|
2018-07-09 19:57:05 +02:00 |
|
|
|
609e82f5cc
|
Modernized for zmq 4.2.5 and python2
|
2018-07-09 14:40:45 +02:00 |
|
|
|
acde03a045
|
Works again for H
|
2017-11-09 14:57:51 +01:00 |
|
|
|
074bfc1705
|
Fixed duration of a block
|
2017-10-12 15:51:15 +02:00 |
|
|
|
cf003c3e08
|
DGEMV
|
2017-10-10 10:26:23 +02:00 |
|
|
|
9d186b3759
|
DGEMV for dense matrices
|
2017-10-09 21:39:00 +02:00 |
|
|
|
da03903782
|
Merge branch 'master' of github.com:scemama/qmcchem
|
2017-10-09 19:59:13 +02:00 |
|
|
|
0e2ee815f6
|
Unused variable
|
2017-09-05 17:39:11 +02:00 |
|
|
|
a89daa602b
|
Added header to inverse
|
2017-07-18 18:08:34 +02:00 |
|
|
|
fed153e513
|
New IRPF90
|
2017-06-14 01:11:26 +02:00 |
|
|
|
b3ca85eb2d
|
Merge branch 'master' of github.com:scemama/qmcchem
|
2017-03-26 21:37:20 +02:00 |
|
|
|
d783b19cc8
|
ZMQ versio update
|
2017-03-26 21:36:23 +02:00 |
|
|
|
c59606bb36
|
Removed useless property
|
2016-12-29 01:48:59 +01:00 |
|
|
|
cd0ac76bae
|
Merge branch 'master' into develop
Conflicts:
src/SAMPLING/pdmc_step.irp.f
|
2016-12-28 17:00:15 +01:00 |
|
|
|
bb4b75e86b
|
Fixed Bug when block is too long
|
2016-12-28 16:57:53 +01:00 |
|
|
|
4c42654401
|
Cleaned PDMC
|
2016-11-28 19:45:09 +01:00 |
|
|
|
dc187bea73
|
Merge branch 'feature/zveloc' into develop
|
2016-11-28 15:08:59 +01:00 |
|
|
|
dcf19db6d6
|
Commented prefetch instructions
|
2016-11-28 15:08:55 +01:00 |
|
