e0e7c73adc
Compiling
2019-09-30 20:09:54 +02:00
f26b8fd9c5
Fixed qp_types
2019-09-30 17:03:19 +02:00
35a083f6f3
Bugfix
2019-07-31 15:07:04 +02:00
b0fa735311
Fixing small bugs
2019-07-23 17:42:55 +02:00
f7ffed3a5a
Seems to work again
2019-07-23 17:34:58 +02:00
380169d219
Fixing Ocaml
2019-07-23 17:27:02 +02:00
5e25738f53
Removed core
2019-07-22 12:19:12 +02:00
b14fe1dc34
Removing core
2019-07-22 11:51:14 +02:00
a13410d277
Removing core
2019-07-21 07:37:44 +02:00
a719c694ce
Removing core
2019-07-19 11:46:29 +02:00
4c870cb62b
Removing core
2019-07-17 19:10:22 +02:00
16acf1fe89
Removed core
2019-07-17 11:49:34 +02:00
7088c263be
Updates
2019-07-01 11:32:01 +02:00
1e9b94374f
Merge branch 'master' of github.com:scemama/qmcchem
2018-07-13 11:37:21 +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
87fed8350a
Fixed OCaml
2018-07-09 19:21:59 +02:00
609e82f5cc
Modernized for zmq 4.2.5 and python2
2018-07-09 14:40:45 +02:00
a07c4a98f2
ZMQ -> zmq
2018-06-04 10:26:49 +02:00
b9a69fa62d
Missing files
2018-03-15 09:35:36 +01:00
507c83b87b
Modern OCaml
2018-03-14 17:02:52 +01:00
550c180cb4
Changes for Theta
2017-11-29 19:48:28 +01:00
7883be32c1
Removed ZMQ unbind
2017-10-12 17:59:08 +02:00
8f978d95c2
Update for OCaml 4.04
2017-10-10 09:39:58 +02:00
dc187bea73
Merge branch 'feature/zveloc' into develop
2016-11-28 15:08:59 +01:00
8733aa742e
Removed check of Jastrow and pseudo
2016-07-25 13:52:49 +02:00
b6b9a85cb2
Added E_trial
2016-05-03 09:01:05 +02:00
54f2bae5f6
Added operators on random variables
2016-05-02 21:51:09 +02:00
571df84d9d
ZV energy
2016-05-02 21:19:36 +02:00
99c38c83f6
Removed debugging print
2016-04-05 12:07:02 +02:00
0d5d317a85
Corrected bug in walkers
2016-04-05 11:52:04 +02:00
3826062b88
Less walkers traffic
2016-04-05 00:48:37 +02:00
321c969b0e
Repaired ocaml installation
2016-03-29 15:58:12 +02:00
6f3ac7fa29
Better prepare_walkers
2016-03-29 15:20:03 +02:00
756f2ccea4
Added Rousset FKMC algorithm
2016-03-17 15:56:24 +01:00
194b1f750c
Changed norm of MOs when the fitcusp is used
2016-03-17 15:41:47 +01:00
caf22663b5
Changed sexplib.syntax to pa_sexp_conv
2016-03-17 15:32:17 +01:00
1df8e21ee8
Random port
2016-03-17 15:27:31 +01:00
58b58acf45
Storing PID in tmpdir
2016-03-05 00:25:39 +01:00
b66cddbe4d
Cleaning after Ctrl-C
2016-03-03 13:57:33 +01:00
453a29d607
Try except to clean tmpdir
2016-03-03 13:39:06 +01:00
517fd0898c
Merge branch 'master' into develop
2016-02-19 11:22:23 +01:00
c85f1113d6
Merge branch 'master' of github.com:scemama/qmcchem
2016-02-19 11:20:56 +01:00
654579b953
Added range in qmcchem_result
2016-02-19 11:20:34 +01:00
591f0306ea
Deterministic ZMQ ports
2016-02-05 00:41:10 +01:00
9b34e07283
Added md5 update
2016-01-31 00:29:36 +01:00
c56c3ea851
Smaller time step errors
...
- Implemented SRMC and DMC
- Using (E_new+E_old)/2 in DMC weight reduces time step errors
- Branching weight is present in E_loc accumulation
- Introduces Error in Message.ml
2016-01-18 20:17:37 +01:00
55d3c7b68a
Removed dead code
2016-01-14 17:08:28 +01:00
d878b5d33b
Repaired broken DMC
2016-01-14 16:25:59 +01:00
75d099a2e8
Fixed DMC
2016-01-14 13:07:44 +01:00
