b3ca85eb2d
Merge branch 'master' of github.com:scemama/qmcchem
2017-03-26 21:37:20 +02:00
d783b19cc8
ZMQ versio update
2017-03-26 21:36:23 +02:00
c59606bb36
Removed useless property
2016-12-29 01:48:59 +01:00
cd0ac76bae
Merge branch 'master' into develop
...
Conflicts:
src/SAMPLING/pdmc_step.irp.f
2016-12-28 17:00:15 +01:00
bb4b75e86b
Fixed Bug when block is too long
2016-12-28 16:57:53 +01:00
4c42654401
Cleaned PDMC
2016-11-28 19:45:09 +01:00
dc187bea73
Merge branch 'feature/zveloc' into develop
2016-11-28 15:08:59 +01:00
dcf19db6d6
Commented prefetch instructions
2016-11-28 15:08:55 +01:00
d71c80afca
Added D and F spherical harmonics in pseudo
2016-07-21 16:06:40 +02:00
f5c4500770
Merge branch 'develop' into feature/zveloc
...
Conflicts:
src/PROPERTIES/properties_general.irp.f
2016-07-01 21:57:42 +02:00
fa84ab6fa2
Bugs in SRMC corrected
2016-06-24 09:28:06 +02:00
314f0609ac
Merge branch 'develop' into feature/zveloc
2016-06-24 09:14:33 +02:00
ec1b794893
Better time step error
2016-06-24 09:14:18 +02:00
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
605ee8018c
ZV estimator
2016-05-26 19:58:43 +02:00
09bf6140c8
General diag
2016-05-09 09:21:10 +02:00
ca21d44409
Generalized n_diag
2016-05-07 00:58:45 +02:00
3b94f15bce
E_diag
2016-05-06 23:15:38 +02:00
bb774c319f
Separated PDMC and SRMC
2016-05-03 21:10:25 +02:00
2d269aa1fc
Created pdmc_weight
2016-05-03 09:15:43 +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
8cc2c6a24b
Implemented ZV DMC
2016-05-02 10:52:29 +02:00
05f5d463a6
MO fitcusp renormalization was wrong
2016-04-06 22:44:50 +02:00
3826062b88
Less walkers traffic
2016-04-05 00:48:37 +02:00
6f3ac7fa29
Better prepare_walkers
2016-03-29 15:20:03 +02:00
886b041c03
Removed normalization of the AOs
2016-03-28 15:42:24 +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
010c3374a4
Lagrange interpolation in pseudo
2016-01-29 19:17:29 +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
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
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
4981bbe9e2
Fixed non-compiling bugs
2015-12-20 01:29:59 +01:00
778b0cc826
Removed derviatives
2015-12-20 01:27:24 +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
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
