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
b19cde6bf4
Projection time is now in input parameter
2016-01-12 23:57:45 +01:00
8dfdf8a2b3
Random init of Walkers accelerated in OCaml
2016-01-09 02:55:54 +01:00
55d51c3666
Remove pipe files after forwarder terminates
2015-12-29 03:31:08 +01:00
006731f327
Fixed ocaml compiling
2015-12-29 02:19:08 +01:00
a5fe15571f
Fixed ninja ocaml
2015-12-29 01:35:57 +01:00
749fdec879
Added qmcchem info
2015-12-29 01:16:19 +01:00
a15f3ae2b1
Works with gfortran. Fixed ezfio.ml compiling problem.
2015-12-29 00:48:17 +01:00
099ba69a13
Fixed ocaml install
2015-12-20 02:09:54 +01:00
4981bbe9e2
Fixed non-compiling bugs
2015-12-20 01:29:59 +01:00
7762ffac4f
Added ocaml build.ninja
2015-12-20 01:25:51 +01:00
0bacfffb32
build.ninja in ocaml
2015-12-20 01:21:51 +01:00
6eb9a00101
Added scripts
2015-12-20 01:09:14 +01:00
8542c1a110
Dependencies install OK
2015-12-19 02:54:46 +01:00
a629b30051
Added ocaml files
2015-12-19 02:35:13 +01:00
