1a001e620b
Better time step error in SRMC
2016-06-24 09:11:37 +02:00
3b101c0b8a
Removed useless things from EZFIO
2016-06-22 23:18:21 +02:00
076803da1a
noprefetch
2016-06-10 00:20:01 +02:00
72baed17c2
SIMD
2016-06-06 18:58:46 +02:00
f88fc822d9
Optimized mod(0)
2016-06-06 18:21:32 +02:00
b5f2e62421
DIR$ SIMD
2016-06-04 00:48:50 +02:00
2efdfa26e9
Optimized det (mod4)
2016-06-04 00:04:40 +02:00
56cd62957a
Optimized det (mod1)
2016-06-03 15:05:17 +02:00
5c872ed2aa
Specific det_updates up to 150x150
2016-06-03 14:50:08 +02:00
6208018b4a
Split mo_grad_lapl in alpha/beta
2016-06-03 14:19:35 +02:00
052b2db389
Removed padding in sparse_full_mv
2016-06-03 14:14:27 +02:00
033025c0ea
Prefetch in sparse-full-mv
2016-06-03 13:54:23 +02:00
3ccee1b3f0
Prefetch in sparse-full-mv
2016-06-03 13:51:01 +02:00
0e243a8afc
Merged outer loop in sparse_full_mv
2016-06-03 11:53:34 +02:00
837c5bbbf7
Removed LOOP_COUNT directives
2016-06-03 11:52:24 +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
