Dyutiman Das
|
872bac6585
|
Missing get function.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@164 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-15 21:29:00 +00:00 |
|
Dyutiman Das
|
0cd3f8b1c7
|
WOSPotential settings are done within MolecuDMC::run.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@163 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-15 21:16:13 +00:00 |
|
Dyutiman Das
|
b45a3dd2c3
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@162 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-15 21:12:59 +00:00 |
|
Dyutiman Das
|
f75c24acb9
|
Add QMCHamiltonian::setTau to set the time step for fluctuating potentials.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@161 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-15 21:10:50 +00:00 |
|
Dyutiman Das
|
3dda4047df
|
Missing header file, PooledData.h
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@160 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-15 21:07:43 +00:00 |
|
Dyutiman Das
|
409770369a
|
Changes to handle WOS.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@159 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-15 21:06:49 +00:00 |
|
Dyutiman Das
|
83af814cdb
|
Remove WOS and handles it entirely in MolecuDMC.cpp
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@158 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-15 21:03:39 +00:00 |
|
Jordan Vincent
|
d1a9193034
|
now scale the drift
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@157 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-14 23:34:54 +00:00 |
|
Jordan Vincent
|
a7c6f405b9
|
clean up
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@156 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-14 23:34:10 +00:00 |
|
Jordan Vincent
|
125e461ffc
|
now calculate log of greens functions
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@155 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-14 23:33:08 +00:00 |
|
Dyutiman Das
|
44a4654554
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@154 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-13 22:35:58 +00:00 |
|
Dyutiman Das
|
40d670de6a
|
Adding WOSPotential changes.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@153 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-13 22:21:16 +00:00 |
|
Dyutiman Das
|
ca8859481e
|
Add typedef.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@152 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-13 22:12:31 +00:00 |
|
Dyutiman Das
|
964055c272
|
Updating working WOSPotential for Capacitors.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@151 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-13 22:06:16 +00:00 |
|
Jeongnim Kim
|
0e6522809c
|
Make it simpler and efficient.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@150 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-13 18:27:16 +00:00 |
|
Jordan Vincent
|
bfdfa2bdcd
|
added new branching function for particle-by-particle moves, check DataSet
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@149 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-13 17:56:50 +00:00 |
|
Jordan Vincent
|
d318bbf658
|
Added DMCParticleByParticle
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@148 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-13 17:55:53 +00:00 |
|
Jordan Vincent
|
fa278c67dd
|
Now scale the drift
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@147 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-13 17:55:32 +00:00 |
|
Jordan Vincent
|
ac2c99300f
|
Added DMC part-by-part to QMCApps
kill walkers that cross nodes in DMC
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@146 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-12 00:42:28 +00:00 |
|
Jordan Vincent
|
6cf46e8d2b
|
Bug fixes
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@145 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-10 00:12:18 +00:00 |
|
Jordan Vincent
|
d74953dc96
|
DMC particle by particle
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@144 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-09 04:13:34 +00:00 |
|
Jeongnim Kim
|
94bb1d7d43
|
Modify the function signratures.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@143 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-08 23:35:30 +00:00 |
|
Jeongnim Kim
|
c51c668453
|
Adding the Green Function.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@142 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-08 23:35:00 +00:00 |
|
Jeongnim Kim
|
bb129bff4e
|
ratio/update for Green functions.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@141 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-07 23:34:18 +00:00 |
|
Jeongnim Kim
|
76cacd4c34
|
Add exp(-sum_{Ij} JIj) where JIj=(ar+c*r*r)/(1+br) for testing.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@140 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-06 22:26:54 +00:00 |
|
Jeongnim Kim
|
2b2acf0032
|
Print out LocalPotential.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@139 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-06 22:25:46 +00:00 |
|
Jeongnim Kim
|
f51dd28432
|
Bug fixes for the copy constructor.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@138 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-06 22:25:04 +00:00 |
|
Jeongnim Kim
|
24751bb277
|
Add copy constructors.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@137 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-06 22:24:32 +00:00 |
|
Jeongnim Kim
|
19110dd2c1
|
No changes.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@136 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-06 22:23:58 +00:00 |
|
Jeongnim Kim
|
8b599ea02e
|
First test of ReptationMC is completed.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@135 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-12-06 22:22:52 +00:00 |
|
Jeongnim Kim
|
f4a5cea1e9
|
Perform ReptationMC with/without Bounce algorithm.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@134 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-11-23 17:24:20 +00:00 |
|
Jeongnim Kim
|
c10f14d106
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@133 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-11-18 00:13:23 +00:00 |
|
qmc
|
5f0b50b683
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@132 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-11-05 22:27:52 +00:00 |
|
qmc
|
b1fd307824
|
changed input for core-polariziation potential term
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@131 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-11-05 22:27:20 +00:00 |
|
qmc
|
82647e0aa4
|
change order or qmc and qmcbase libraries
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@130 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-11-05 22:26:51 +00:00 |
|
qmc
|
34dac5c09c
|
bug in output of basis.xml file
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@129 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-11-03 19:57:27 +00:00 |
|
qmc
|
c904459563
|
changed place where total energy is calculated
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@128 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-11-03 19:56:55 +00:00 |
|
Jeongnim Kim
|
a7cd69b4d8
|
*** empty log message ***
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@127 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-28 14:09:32 +00:00 |
|
Jeongnim Kim
|
60c2ce9b5c
|
Add a member function to check the current index.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@126 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-28 14:09:20 +00:00 |
|
Jeongnim Kim
|
a24db49a64
|
Remove old "incorrect" implementation.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@125 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-28 14:08:18 +00:00 |
|
Jeongnim Kim
|
625bfff954
|
Add update function.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@124 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-28 14:07:44 +00:00 |
|
Jeongnim Kim
|
4c8c7fe772
|
VMC using particle-by-particle update. Need more testing but the design is
complete so that one can run VMC with the new update method.
DMC will be implemented.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@123 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-28 14:07:03 +00:00 |
|
Jeongnim Kim
|
1e5815c652
|
Changes due to particle-by-particle moves.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@122 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-28 14:05:05 +00:00 |
|
Jeongnim Kim
|
44d3389c1d
|
Add data members and functions to handle particle-by-particle moves.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@121 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-28 14:04:29 +00:00 |
|
Jeongnim Kim
|
339f51bd4f
|
Serious Bug fixes.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@120 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-27 20:23:11 +00:00 |
|
Jeongnim Kim
|
dd50283235
|
Bug fixes for the remove function.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@119 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-26 21:35:51 +00:00 |
|
Jeongnim Kim
|
5f26e3317e
|
Temporary update for loop checks.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@118 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-26 17:21:12 +00:00 |
|
Jeongnim Kim
|
bd909d3067
|
Update routine for the determinant.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@117 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-26 17:00:24 +00:00 |
|
Jeongnim Kim
|
ede51edb69
|
Additions due to particle-by-particle moves.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@116 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-26 16:57:25 +00:00 |
|
Jeongnim Kim
|
5411872c85
|
Two-body jastrow function using one shared functor.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@115 e5b18d87-469d-4833-9cc0-8cdfa06e9491
|
2004-10-25 22:15:51 +00:00 |