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
8cc2c6a24b
Implemented ZV DMC
2016-05-02 10:52:29 +02:00
Anthony Scemama
a95f908c5c
Update README.md
2016-04-08 14:41:14 +02:00
05f5d463a6
MO fitcusp renormalization was wrong
2016-04-06 22:44:50 +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
9178b51733
Merge branch 'develop'
...
message to explain why this merge is necessary,
2016-03-29 15:25:51 +02:00
6f3ac7fa29
Better prepare_walkers
2016-03-29 15:20:03 +02:00
22cadde5a1
Merge branch 'hotfix/norm' into develop
2016-03-28 15:42:48 +02:00
e791273547
Merge branch 'hotfix/norm'
2016-03-28 15:42:36 +02:00
886b041c03
Removed normalization of the AOs
2016-03-28 15:42:24 +02:00
Anthony Scemama
b8f36ded55
Merge pull request #2 from scemama/develop
...
Merge develop branch
2016-03-17 16:01:17 +01:00
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
1a21f891e3
Merge branch 'release/v1.0.0'
2016-01-29 21:33:21 +01:00
010c3374a4
Lagrange interpolation in pseudo
2016-01-29 19:17:29 +01:00
e695acaa7d
Issue #1
2016-01-26 15:41:21 +01:00
f8613a1d64
README
2016-01-22 15:01:33 +01:00
9b57a480bf
Fixed issue #1
2016-01-22 11:14:41 +01:00
ec7fcc9896
Corrected install download command
2016-01-21 01:28:04 +01:00
0bb99ed8db
SRMC acceleration
2016-01-19 00:21:13 +01:00
97c663e520
Forgot srmc_step.irp.f file in previous commit
2016-01-18 20:31:24 +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
dc6d6b1637
Merge branch 'hotfix/ocaml_zmq'
2016-01-13 00:10:32 +01:00
cfeb3ec8bf
Fixed OCaml ZMQ module install
2016-01-13 00:10:24 +01:00
b19cde6bf4
Projection time is now in input parameter
2016-01-12 23:57:45 +01:00
76d2e4a491
Trapped max is 20, corrected bug in wDMC weights (+1)
2016-01-12 22:05:22 +01:00
837435f646
Avoid node crossings
2016-01-12 21:42:37 +01:00
3a61f4df23
Removed ao_value and psi_grad_x
2016-01-11 22:52:47 +01:00
a03fce5eff
Atomic wget
2016-01-11 17:27:34 +01:00
60fe37bbf1
Merge branch 'master' of github.com:scemama/qmcchem
2016-01-09 03:23:07 +01:00
8dfdf8a2b3
Random init of Walkers accelerated in OCaml
2016-01-09 02:55:54 +01:00
Anthony Scemama
b6318976ae
OCaml spelling
2016-01-06 00:50:48 +01:00
