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
55d51c3666
Remove pipe files after forwarder terminates
2015-12-29 03:31:08 +01:00
5bc0bf58df
Simplified OCaml build
2015-12-29 02:37:35 +01:00
90361ba33e
Fixed ocaml compilation
2015-12-29 02:30:52 +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
c0aeac548a
Fixed build.ninja and configure
2015-12-29 01:25:10 +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
ca07066e06
Merge branch 'master' of github.com:scemama/qmcchem
2015-12-22 22:19:03 +01:00
517ddf99d0
Normalization of the contracted AOs
2015-12-22 22:18:37 +01:00
099ba69a13
Fixed ocaml install
2015-12-20 02:09:54 +01:00
4cbf753142
Fixed \t
2015-12-20 02:06:15 +01:00
19ac3509e9
Merge branch 'master' of github.com:scemama/qmcchem
2015-12-20 02:03:54 +01:00
b8cd7b4b61
Fixed build.ninja
2015-12-20 02:03:40 +01:00
Anthony Scemama
921f1f3a2a
Update README.md
2015-12-20 01:44:09 +01:00
Anthony Scemama
09480e4ab4
Update README.md
2015-12-20 01:43:22 +01:00
518171d3ec
Removed qmc_nozmq
2015-12-20 01:31:39 +01:00
4981bbe9e2
Fixed non-compiling bugs
2015-12-20 01:29:59 +01:00
778b0cc826
Removed derviatives
2015-12-20 01:27:24 +01:00
7762ffac4f
Added ocaml build.ninja
2015-12-20 01:25:51 +01:00
d30ed3448f
Derivlist empty
2015-12-20 01:24:19 +01:00
0bacfffb32
build.ninja in ocaml
2015-12-20 01:21:51 +01:00
deb83a98bd
Added missing files
2015-12-20 01:16:32 +01:00
6eb9a00101
Added scripts
2015-12-20 01:09:14 +01:00
99e4ad9e12
Full fortran sources
2015-12-20 00:54:56 +01:00
9580050b80
Added AO
2015-12-19 03:32:49 +01:00
ea185b405f
Added some .irp.f files
2015-12-19 03:29:52 +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
e49713ee98
Merge branch 'master' of github.com:scemama/qmcchem
2015-12-18 22:53:34 +01:00
81b9c05e77
Improved install scripts
2015-12-18 22:53:27 +01:00
b6280da269
Wait
2015-12-18 22:30:51 +01:00
eecf75171e
Install scripts
2015-12-18 22:27:18 +01:00
33637e1ed4
Improved README.md
2015-12-18 22:12:04 +01:00
Anthony Scemama
70d2ccdaa9
Initial commit
2015-12-18 21:23:12 +01:00
