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5006 Commits

Author SHA1 Message Date
Jeongnim Kim 4e80707fbd Evaluation functions using VirtualParticleSet. Need tuning. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6223 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-12 20:08:26 +00:00
Jeongnim Kim de476a2eed Add missing functions and fixes for gemm. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6220 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-11 13:42:40 +00:00
Jeongnim Kim e8631e8819 Update ParticleSet if virtual moves are used. Currently, not used by will be turned on by NonLocalPP and estimators such as moementum estimators. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6218 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-10 19:38:26 +00:00
Jeongnim Kim 950fb3775b Add transpose functions for the distance tables with the virtual moves. More note coming. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6217 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-10 18:06:27 +00:00
Jeongnim Kim 132ffabd6a A ParticleSet to handle virtual moves, e.g., sphere integrations, efficiently. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6216 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-10 17:49:37 +00:00
Cynthia Gu 28900906fb redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6214 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-07 16:14:46 +00:00
Jeongnim Kim e8fcba4145 Add --noprint to supress writing J*.dat and *pp.dat. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6209 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 19:57:52 +00:00
Cynthia Gu fc24195e33 redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6198 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:05:09 +00:00
Cynthia Gu 161435e78f redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6196 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-05 21:19:44 +00:00
Cynthia Gu e9ea60d0d9 Redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6195 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-05 20:52:34 +00:00
Cynthia Gu 65886cebb5 redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6194 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-05 16:39:50 +00:00
Jeongnim Kim df6096fb83 Update drivers to be able to use nlpp gradients. Really slow. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6191 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-02 14:58:07 +00:00
Jaron Krogel b4cee3e077 patch for spin density (periodic only) 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6186 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-27 19:48:55 +00:00
Jeongnim Kim 927de06e6f A tool to compute density from trace. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6185 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-24 17:34:35 +00:00
Jeongnim Kim cc8c632869 Implement hyperslab read. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6184 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-24 14:51:55 +00:00
Jeongnim Kim 2f7d75b562 Add NLPP derivative test. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6182 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-22 17:03:34 +00:00
Jeongnim Kim 4a9410fa30 Add functions to evaluate derivatives of non-local PP wrt optimizables. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6181 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-22 16:58:36 +00:00
Jeongnim Kim a695e7ddc3 Implement a baseline algorithm to compute the derivatives of NLPP. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6180 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-22 15:05:46 +00:00
Cynthia Gu 8e48bb6583 fix filename for adios verification 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6176 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-21 20:11:34 +00:00
Jeongnim Kim 356adb9dbc Remove d_table in J1, J2 and eeI, and use table index, myTableIndex for 
one-body type. For the two-body type, always 0.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6171 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-15 18:33:47 +00:00
Cynthia Gu bc4b4d4019 add adiosinit label in xml 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6167 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-14 16:33:25 +00:00
Cynthia Gu 350d49325e add adiosinit label in xml 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6166 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-14 16:32:51 +00:00
Jeongnim Kim 41ba1b44c9 Fix cg optimization. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6162 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-14 14:27:40 +00:00
Jaron Krogel f5ffcab86f update HEG for sposet_builder compatibility 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6160 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 20:55:24 +00:00
Cynthia Gu c239ef67bb change adios trace file names 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6159 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 19:52:55 +00:00
Jeongnim Kim 7d4948c0bb Add determinant attributes to utilize sposet and group in addition to the existing one. 
- id = name of the determinant
- sposet = name of the sposet associated with the determinant
- group = electron group name, u or d

Deprecated attributes
- spin : replaced by group



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6158 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 18:39:43 +00:00
Cynthia Gu d5dbf191da change adios file name 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6157 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 18:37:14 +00:00
Cynthia Gu 681179a31c change adios file name 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6156 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 18:36:47 +00:00
Cynthia Gu bb2ef1c721 change file name 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6155 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 18:36:22 +00:00
Cynthia Gu c1d54c18ba fix checkpoint verification 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6154 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-09 17:38:15 +00:00
Cynthia Gu e05b31387e fix checkpoint 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6153 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-09 17:24:34 +00:00
Cynthia Gu 130ee2a7fa fix checkpoint 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6152 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-09 17:24:06 +00:00
Cynthia Gu 8bc5f117ef fix format 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6151 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-08 17:55:10 +00:00
Cynthia Gu c733b76b49 fix format 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6150 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-08 17:54:57 +00:00
Cynthia Gu 3ffcb3c061 fix link error 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6149 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-08 17:53:21 +00:00
Cynthia Gu 4680620f8b Change due to the update in adios from 1.5 to 1.6 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6144 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-07 18:19:13 +00:00
Jeongnim Kim c994dffb93 Fix the step overwrite. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6142 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-07 15:22:11 +00:00
Cynthia Gu db80988cdf Change MACRO for consistency 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6133 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-19 15:13:30 +00:00
Jeongnim Kim 8abeaea5bc Fix adios_profile flags. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6125 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-17 18:41:33 +00:00
Jeongnim Kim 00b8a3d3e1 Remove itself in the includes. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6124 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-17 14:35:05 +00:00
Cynthia Gu 957bfc006e change local variable from stack to heap 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6119 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-11 15:56:30 +00:00
Cynthia Gu ce81ebc441 change xml label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6112 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-09 16:24:16 +00:00
Jeongnim Kim 3f9784f1fd Fix doxygen bug. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6104 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-07 19:11:36 +00:00
Cynthia Gu a618f3564c Change for adios trace 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6103 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-04 19:02:37 +00:00
Jeongnim Kim a7c04319ba Remove c++11 (got carried away). 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6102 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-04 16:50:00 +00:00
Jeongnim Kim 6ca6dda03e Update einspline reader to print out BandInfo for the pre/post processing. Prepare composite SPOs. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6101 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-04 16:47:20 +00:00
Jeongnim Kim 01fba83a4a Fix restart. Use boost::property_tree if available. Remove adios read/write for qmc state and random number generator. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6100 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-04 16:42:14 +00:00
Jeongnim Kim d8b5de914a More cleanup with profile. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6099 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-04 00:17:14 +00:00
Jeongnim Kim bf28a34475 Add Profile class to call profiler, Tau and Vampir. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6098 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-03 19:51:54 +00:00
Cynthia Gu 48f7d75df9 Fix compilation error for ADIOS 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6096 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 19:50:30 +00:00
Cynthia Gu 695fbdb30e Fix compilation error for ADIOS 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6095 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 19:49:37 +00:00
Jeongnim Kim f40cb165f8 Compute the walker distribution before initialization walker controller. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6094 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 18:51:52 +00:00
Jeongnim Kim c1c555cb5d Reformat and use the size change to add to the operator_types[potName]=potType 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6092 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 17:21:55 +00:00
Jeongnim Kim 564a4cf8f1 Ignore comment. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6091 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 16:38:39 +00:00
Jeongnim Kim d2b1102629 Bugfixes with hdf5 restart. Add functions to avoid uisng ADIOS macros. 
PHDF5 is behaving strange and is completely disabled.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6089 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-30 14:27:05 +00:00
Jeongnim Kim 70b37176dc Cleanup with MPC and MPC_CUDA. Remove CUDA compiler guards in 
QMCHamiltonianBase and QMCHamiltonian to enable mixing CPU and GPU
implementations.

MPC_CUDA.cpp uses CPU for the long-range part.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6088 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-30 14:22:52 +00:00
Jeongnim Kim 1ad9745036 Add a test. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6087 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-29 20:04:13 +00:00
Jeongnim Kim d31a0ba60c Add mpi_groups (int) in qmc_common to control output. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6086 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-29 17:37:01 +00:00
Jeongnim Kim a53214c69c Add io_node (bool) to supress output of temporary *.dat files for PP, J1 and J2. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6085 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-29 17:31:31 +00:00
Jeongnim Kim 6eb3c4b022 Put input positions into [0,1) for periodic systems. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6084 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-27 21:50:03 +00:00
Jaron Krogel 1d9a8050d6 add missing files 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6080 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-25 18:26:42 +00:00
Jaron Krogel 99f86bc506 spin density estimators and postprocessing 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6079 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-25 17:57:32 +00:00
Jeongnim Kim 2a1b4067fb Add CompositeSPOSetBuilder and fix bug fix in makeClone. 
To use composite spo, create multiple <sposet/>  and use them them.
 <sposet_builder type="bspline"
     href="../lda.pwscf.h5" sort="1" tilematrix="3 0 0 0 3 0 0 0 1" 
     twistnum="0" source="ion0" version="0.10" gpu="yes" precision="float" truncate="yes">
     <!-- create two sposet instead of one for 72 orbitals -->
     <sposet type="bspline" name="spo0" size="36" group="0"/>
     <sposet type="bspline" name="spo1" index_min="36" index_max="72" group="0"/>
 </sposet_builder>
 <sposet_builder type="composite">
   <sposet name="spo-up" size="72">spo0 spo1</sposet> <!-- list the sposet@name created -->
 </sposet_builder>
<determinantset>
   <slaterdeterminant>
     <determinant id="spo-up" group="u" size="72"/> <!-- determinant uses spo-up -->
     <determinant id="spo-up" group="d" size="72"/>
   </slaterdeterminant>
 </determinantset>



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6073 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-18 18:51:05 +00:00
Jeongnim Kim c87fc5aef8 Add myName for the *.bandinfo.dat and stored bspline tables. 
A table describing the bandstructure of ESHDF is printed out, e.g.,
einspline.tile_100010001.spin_0.tw_0.g0.bandinfo.dat
The columns denote
#  Band    State   TwistIndex BandIndex Energy      Kx      Ky      Kz      K1      K2      K3   HalfG 



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6072 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-18 18:44:33 +00:00
Jeongnim Kim 756d023564 Implement evaluate_notranspose for vgl and vgh 
Add component_offsets to remove += in the loop for parallelization.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6070 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-15 15:52:26 +00:00
Jeongnim Kim 752eaf68cc Remove unnecessary data member and allow derived classes to handle what is needed. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6069 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-14 21:57:05 +00:00
Jeongnim Kim 589019b9d2 Remove evaluate functions handled by the base class. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6068 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-14 21:56:16 +00:00
Jeongnim Kim fd338279f6 Rename BasisSetBase.cpp as BasisSetBuilder.cpp 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6067 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-14 20:20:31 +00:00
Luke Shulenburger 4323120768 Change to allow minimumtargetwalkers for dmc 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6066 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-14 17:03:31 +00:00
Jaron Krogel f4b224417f update to createSPOSet interface 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6065 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-14 15:19:55 +00:00
Jeongnim Kim dee7418917 Fix the return value of makeClone. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6064 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-13 18:08:06 +00:00
Luke Shulenburger 98426b83d9 Children should not play with power tools 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6063 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-13 17:32:57 +00:00
Luke Shulenburger a28fb5cf9e Move several statements about supercell (k-vectors and ion positions) into app_log() 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6062 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-13 17:31:18 +00:00
Jeongnim Kim bb6e23eb99 Bug fix with the samples. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6061 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-12 17:21:59 +00:00
Jeongnim Kim a1526c31a1 Add minimumsamples/minimumtargetwalkers to overwrite samples and 
samplesperthred if it is a positive integer and it is larger than samples.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6060 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-12 15:20:31 +00:00
Jaron Krogel f92954d9fd BasisSetBuilders can carry state information about many orbital groups (e.g. spin resolved) 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6059 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-11 19:07:31 +00:00
Jeongnim Kim 4f6b31dbcc Move map<string,BasisSetBuilder*> basis_builders inside BasisSetFactory 
Make last_builder static to reuse the last BasisSetBuilder if the name of the sposet_builder is not given.

Introduce sposet_builder and its usage is
<wavefunction name="psi0" target="e">
  <!-- create BasisSetBuilder using sposet_builder@type
       separate SPOSet instantiations from determinant
       any number of sposet can be defined and will be instantiated
  -->
  <sposet_builder type="einspline" href="pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" 
                  twistnum="0" meshfactor="1.0" gpu="no" precision="single">
     <sposet name="updet" size="13" spindataset="0"/>
     <sposet name="downdet" size="12" spindataset="1"/>
  </sposet_builder>
  <determinantset>
     <determinant sposet="updet" size="13" spindataset="0"/>
     <determinant sposet="downdet" size="12" spindataset="1"/>
  </determinantset>
  <jastrow/>
  <jastrow/>
</wavefunction>

<sposet/> can have children nodes to specify what single-particle states to be used either in the energy order
or band order, e.g., 
    <sposet name="updet" size="13">
      <occupation mode="ground" spindataset="0"/>
    </sposet>

Existing inputs for molecular orbitals and einspline orbitals are valid.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6058 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-08 18:05:03 +00:00
Jeongnim Kim 829d8f5958 Check <sposet_builder/> and <determinantset/> to initialize the ionic and electronic systems when they are not explicitly defined. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6057 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-08 17:52:01 +00:00
Jeongnim Kim ba6a226aa0 Fix with cuda to handle multiple blocks. Reconfiguration does not use branchinterval with CUDA. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6056 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-08 17:13:11 +00:00
Jeongnim Kim 2bd0f9e393 Initialize m_context=NULL with the old constructor. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6055 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-07 18:29:51 +00:00
Jeongnim Kim c5a6c2f4d2 Add OhmmsXPathObject constructor that can be used with the current xml node. 
It is expensive and don't abuse it.
OhmmsXPathObject det("//determinant",cur);



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6054 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-07 17:27:49 +00:00
Jeongnim Kim 709fe7329a Einspline adoptors and their readers are modified to create any set of SPOSet from the full set. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6053 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-06 21:01:33 +00:00
Jaron Krogel 8b435f0df8 SPOSetInfo enum name typo fix 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6052 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-06 17:52:31 +00:00
Jaron Krogel adca8d2f57 Changes to how BasisSetBuilders and SPOSets are created and accessed. Also includes implementation of SHO (Spherical Harmonic Oscillator) in SPOSets and Hamiltonian. Unit conversion facilities are now available. 
Changes to BasisSetBuilders and SPOSet creation:
  -BasisSetFactory now only creates one builder of each type
  -the BasisSetBuilder of a given type can be accessed through a global map
  -a BasisSetBuilder and several SPOSets can now be created with the xml input:
    <wavefunction name="psi0" target="e">
      <sposet_collection type="sho">
        <sposet name="normal"  size="10" mass="1.0" frequency="1.0"/>
        <sposet name="low"     size="20" mass="1.0" frequency="0.1"/>
        <sposet name="high"    size="30" mass="1.0" frequency="10.0"/>
      </sposet_collection>
    </wavefunction>
  -SPOSets created in this way must share the same type
  -any SPOSet can be accessed by name through the global get_sposet() function 
  -each BasisSetBuilder has a "states" member that has information about all available basis states
  -information includes index, energy, and energetic degeneracy of the state
  -where supported, SPOSets can be made from arbitrary subsets of basis states
  -subset requests can take the form of index ranges, occupations, index sets, 
   energy cutoffs, energy ranges, or energy sets
  -example syntax is given below:
      <sposet_collection type="spo">
        <sposet name="normal"  size="7"/>
        <sposet name="index_range" index_min="7" index_max="10"/>
        <sposet name="occupation"  occ="111110100010000"/>
        <sposet name="index_set">
          <indices>
            5 8 13 19 33
          </indices>
        </sposet>
        <sposet name="ecut"  ecut="30" units="Ry"/>
        <sposet name="energy_range"  energy_min="-3.0" energy_max="26.0" units="Ha"/>
        <sposet name="energy_set">
          <energies units="eV" matching_tol="1e-6">
            1.3  3.6  5.0  7.9
          </energies>
        </sposet>
      </sposet_collection>

Using Spherical Harmonic Oscillator
  -example input xml for SHO
    <wavefunction name="psi0" target="e">
      <determinantset type="sho">
        <sposet type="sho" name="spo-up" size="7" mass="1.0" frequency="0.2"/>
        <slaterdeterminant>
          <determinant id="spo-up" size="7" spindataset="0"/>
          <determinant id="spo-up" size="7" spindataset="1"/>
        </slaterdeterminant>
      </determinantset>
    </wavefunction>
    <hamiltonian name="h0" type="generic" target="e">
      <extpot type="harmonic_ext" mass="1.0" frequency="0.2"/>
    </hamiltonian>

Unit conversion facilities
  -contained in Utilities/unit_conversion.*
  -can convert units of scalars and vectors
  -use the units enum, convert(), and convert_array() functions
  -conversion examples:
    convert(value,eV,Ha);         // convert from electron-volt to Hartree
    convert_array(my_vector,A,B); // convert from Angstrom to Bohr
    // eV,Ha,A,B and others are in the units enum




git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6051 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-06 17:22:32 +00:00
Miguel Morales f39d17c5fb fixed small error 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6050 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-04 23:30:21 +00:00
Miguel Morales 8cfddc40e5 added 3BodyJ (-add3BodyJ) and numMO (-numMO XXXX) tags to converter 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6049 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-04 23:25:29 +00:00
Cynthia Gu 728289c524 reverse changes for io profile macro in DMC 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6048 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-01 22:25:24 +00:00
Cynthia Gu a5428fbd24 Avoid redundant memory copy for multiple checkpointing IO 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6047 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-01 22:04:03 +00:00
Cynthia Gu f380377b63 Partial fix to remove redundant mem copy when multi io methods are available. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6046 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-01 06:54:01 +00:00
Jeongnim Kim c16f19b2f2 Fix memory leak with HDFWalkerOutput and APP_ABORT_TRACE to report file/line where fatal errors occur. 
Usage,
APP_ABORT_TRACE(__FILE__, __LINE__, "YOUR MESSAGE");


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6045 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-31 20:19:07 +00:00
Jeongnim Kim c07498ebb3 Set qmc_counter=0 before entering loop. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6044 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-31 17:16:01 +00:00
Cynthia Gu 302ac13cca adios restart walkers rewrite 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6043 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-30 19:19:23 +00:00
Cynthia Gu 302cb98fee Adios restart walker_num rewrite 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6042 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-30 17:58:33 +00:00
Cynthia Gu 00e1ed91d4 change Walkers Adios read to be complied to h5 read 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6039 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-29 07:12:39 +00:00
Cynthia Gu 6a9a9ea0e1 fix problem when writing both bp and h5 files 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6038 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-29 05:51:21 +00:00
Cynthia Gu c00a9b70a6 uncomment random number read with adios. 
fix error msg in HDFWalkerOutput



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6037 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-29 04:04:12 +00:00
Cynthia Gu bf1ebe44c5 remove #define for io profile in DMC and VMC 
tested on sith w/ and w/o HAVE_ADIOS



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6036 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-28 21:16:38 +00:00
Jeongnim Kim e972bd8af3 Changes to support changing samples and targetwalkers between qmc sections. 
* Use put function of VMC and DMC to initialize the parameters.
* QMCDriver::put only creates the walkers and do not set any other parameters.
* Optimizers set IsQMCDriver=false



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6035 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-28 14:34:33 +00:00
Jeongnim Kim c130a9e261 Add MyMethod=0 for the fluctuating pop and 1 for fixed population (reconfiguration="yes") 
and modify WalkerReconfiguration to adapt to the changing targetwalkers.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6034 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-28 14:23:38 +00:00
Jeongnim Kim e5cc32b830 Missing header without ADIOS. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6033 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-28 13:21:30 +00:00
Cynthia Gu 7dc3d59c8c Allow checkpoint write out with hdf and adios for the same run. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6032 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-28 04:49:36 +00:00
Cynthia Gu 94dd39fcb9 remove debug prints 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6030 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-27 23:25:42 +00:00
Jeongnim Kim 3b536874f8 Enable VSX with HAVE_VSX for double 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6028 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-26 14:14:19 +00:00
Cynthia Gu d6e6cbfba6 seperate io label into checkpoint-wr and checkpoint-rd for xml 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6027 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-25 19:39:20 +00:00
Jeongnim Kim 8690cd7f89 Fix header without ADIOS. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6026 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-25 19:19:33 +00:00
Jeongnim Kim bb3afb0982 Fix for dmc with steps: always use the input parameter of the current section. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6025 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-25 14:18:52 +00:00
Cynthia Gu a62d3439a6 Fix for random read in to comply with h5 version 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6024 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-25 05:27:32 +00:00
Cynthia Gu f201a0b845 partial fix for adios read random 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6023 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-24 23:14:40 +00:00
Jeongnim Kim 91b5a8484b Set steps and stepsbetweensamples based on samples/samplesperthread to prevent 
extreme cases.  IsQMCDriver is added to QMCDriver to distinguish Optimizer from
the real drivers. Skip initialization of unused parameters by Optimizer.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6022 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-24 20:09:47 +00:00
Cynthia Gu 3918c55d01 style fix 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6021 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-24 18:50:31 +00:00
Cynthia Gu fc1e5763f9 fix h5 restart when HAVE_ADIOS 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6020 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-24 18:46:37 +00:00
Miguel Morales f711359b2a jnk changes to the Gamess converter, now it should work (excpet for UHF) 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6019 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-24 18:35:02 +00:00
Cynthia Gu d2bfbee36b add random restart read 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6018 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-23 19:52:51 +00:00
Cynthia Gu 7a53939a0d fix #define for adios 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6017 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-23 19:49:37 +00:00
Cynthia Gu 482e4e9459 Add read walkers when restart with adios 
Add read branch io when restart with adios



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6015 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-23 15:30:40 +00:00
Jeongnim Kim d3c0df082e Cleanup T move. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6014 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-22 21:14:43 +00:00
Jeongnim Kim 0792719e7c Bugfix with sse/vgh and update edison. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6013 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-22 21:00:49 +00:00
Luke Shulenburger 1d9c0e7c1a Make test for TwistNum<0 more robust 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6012 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-22 15:56:41 +00:00
Jeongnim Kim 3e55f4e6e3 Add mpi guard. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6011 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-21 23:30:04 +00:00
Cynthia Gu 77994b5d79 improve adios verify with scalars and array 
Fix cmake for qmcbase.a with adios verify



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6010 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-21 20:47:06 +00:00
Cynthia Gu 8e1aa7d1a6 remove unnecessary barrier in profile 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6009 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-21 18:36:57 +00:00
Cynthia Gu 17f3f28cf8 Fix for h5 restart, mpi::scatter caused core dump 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6008 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-21 17:37:56 +00:00
Jeongnim Kim ca09399735 Cynthia Gu 
zg1@ornl.gov
Add graphite test case for adios
Add c20 test case for adios
Add AdiosWalkerInput for restart



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6006 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-18 20:46:51 +00:00
Jeongnim Kim 91e3e18f88 Cynthia Gu 
zg1@ornl.gov

Add trace and checkpoint IO with ADIOS.
Add IO profiling and IO verify for ADIOS.
Add cmake files for sith and titan.
Tested w/ and w/o ADIOS on Sith adn Titan



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6005 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-18 20:27:59 +00:00
Jeongnim Kim c32533fdf9 Add BsplineReaderBase.h and format. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6003 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-15 18:55:40 +00:00
Jeongnim Kim df526114db Add BandInfoGroup to split/join sets of SPOs 
Move GroupedOrbitalSet.h to SPOSetComboNoCopy.h
Remove unncessary include.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6002 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-15 18:12:22 +00:00
Jeongnim Kim 24d0369033 Reformat else-if 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6001 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-15 15:18:06 +00:00
Jeongnim Kim 7a0a3c3705 Generate name with bandgroup. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6000 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-15 15:12:37 +00:00
Jeongnim Kim 6e89de04c0 Bug fixes without mpi. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5999 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-14 21:55:03 +00:00
Jaron Krogel a3ad9a76f4 adding CompositeSPOSet 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5998 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-10 17:28:06 +00:00
Jaron Krogel 3325d4ce38 expanding BasisSetBuilder with more createSPOSet()'s, adding energies to SPOSet 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5997 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-10 17:05:00 +00:00
Jeongnim Kim c8fb5619d5 Fix memory leak with the temporary splines. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5994 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-08 21:34:20 +00:00
Jeongnim Kim 854bb72fb4 Remove experimental implementations. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5993 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-07 16:21:59 +00:00
Jeongnim Kim a5e8af39c7 BandInfo will be taken out of EinsplineSetBuilder for use by other BasisSetBuilder classes. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5992 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-07 16:04:17 +00:00
Jeongnim Kim 4a1882c840 Check cutoff to skip J3. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5991 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-07 14:59:29 +00:00
Jeongnim Kim d6368ffae2 Update cuda with recent changes with traces. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5990 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-04 14:30:31 +00:00
Jaron Krogel eea216747b // nc=egGrid.getShellFromStates(ns); 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5989 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-02 16:57:12 +00:00
Jeongnim Kim ce6fd63aaa Update ElectronGasBasisBuilder to use with SlaterDetBuilder and BasisSetFactory. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5987 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-01 19:42:23 +00:00
Jeongnim Kim 33cf164aec Set the Fermion flag. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5986 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-01 13:18:51 +00:00
Jaron Krogel 8f43862438 ParentName check correctly looks for 0, not empty string 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5985 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-27 21:08:27 +00:00
Raymond Clay 850cdef458 Revert VMCFactory to 5981 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5983 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-17 23:56:36 +00:00
Raymond Clay 3844ed9e64 Less pathological variance calculation for RMC 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5982 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-17 23:49:42 +00:00
Jeongnim Kim 1700998042 Introduce LRBox to expand the supercell for the mixed boundary conditions, 
while using the optimized breakup method.

--vacuum x
will use x=double > 1.0 to expand the supercell by x in the nonperiodic directions.

The MC moves and distance tables use the supercell provided in the input file.

No effects on bulk and molecules using LCAO.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5981 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-17 19:47:32 +00:00
Jaron Krogel d1c6c66b99 traces and energy density\n this is a major revision\n changes have been tested against r5971 with the new validation tool 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5976 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-13 18:39:44 +00:00
Jaron Krogel 73ee153198 escaping command line options properly w/ -- 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5974 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-13 14:02:48 +00:00
Raymond Clay bf2aadf8e9 Moved calculation Actions to SimpleFixedNodeBranch. RMCSingleOMP should be good to go. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5961 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-11 19:49:26 +00:00
Raymond Clay 89ff137acd Dummy files for RMC correlated sampling. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5959 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-09 22:17:11 +00:00
Jeongnim Kim fd9241861c Move old implementations to Experimental. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5958 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-09 20:35:09 +00:00
Jeongnim Kim b050f125d1 Add executeDebugSection. The empty function in CoupledMC.cpp can be used as a 
scratch space to test objects and member functions.
Add <debug/> before qmc sections.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5957 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-09 20:32:23 +00:00
Raymond Clay 8a704a7121 ZVZB force tested and works. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5952 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-09-04 19:20:16 +00:00
Jeongnim Kim 39ad72b2c8 Fix cloning and introduce IsFermionWF to OrbitalBase. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5950 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-30 18:29:21 +00:00
Jeongnim Kim fe3f0968fb Add FermionWF in preparation with coupled simulations. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5949 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-30 17:06:57 +00:00
Jeongnim Kim fc577cda9e Make parallel initialization as the default with the single precision. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5948 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-30 16:24:19 +00:00
Jeongnim Kim 8f5f0b9283 Lower the precision of the check. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5946 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-29 21:43:40 +00:00
Jeongnim Kim 5543992a89 Allow targetwalkers in dmc section to overwrite the targetwalkers of the previous section. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5944 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-29 17:47:53 +00:00
Jaron Krogel d1581423b6 J3 eeI now handles threading and arbitrary correlation order properly\n tested w/ wavefunction tester and Oxygen J3 serial and threaded on workstation and cluster 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5937 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-23 14:32:26 +00:00
Jeongnim Kim a366309046 Revert 3-body to r5807. Need to debug the ordering prolems. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5936 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-22 21:02:58 +00:00
Jeongnim Kim 8356d8c1ff Add a check to ensure distance table cloning. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5933 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-22 17:32:00 +00:00
Jeongnim Kim 65eab7e2a1 Change Origin datatype to const ParticleSet* to be able to reassign. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5931 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-20 20:02:50 +00:00
Jeongnim Kim a2a6f6c60e GPU bug fix with orthorombic cell. Missing references. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5928 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-19 14:13:26 +00:00
Jeongnim Kim 674c9f9b9a Remove Dummy header. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5919 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-05 13:37:20 +00:00
Jeongnim Kim a254b87a2b Add a sample code for coupled MC. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5918 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-05 13:29:46 +00:00
Jeongnim Kim 014362d7e3 Format ifs. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5917 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-05 13:28:41 +00:00
Jeongnim Kim 5ba005500a Access function to the children (cloned) particlesets. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5916 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-05 13:27:08 +00:00
Jeongnim Kim 43dd0a5720 Add update_source function to update internal data after a particleset is 
updated, e.g., when ions are moved.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5915 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-05 13:11:42 +00:00
Jeremy McMinis 9026181c2f adding error checking and a die message for kpoint=-1 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5914 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-08-02 21:26:49 +00:00
Jeongnim Kim 37aa22c1fd Add SameMass to ParticleSet for multi-mass QMC. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5909 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-07-29 15:17:16 +00:00
Jaron Krogel 2a8b8e256d J3 eeI is now insensitive to uu/ud order in input xml 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5908 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-07-25 13:41:23 +00:00
Jeongnim Kim f72f5e14a7 The number of walkers is restored when the samplesperthread is small. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5906 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-07-22 15:14:31 +00:00
Jeongnim Kim 8c47d08f76 Revert to r5802. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5900 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-07-10 18:51:52 +00:00
Jeongnim Kim 34abca314b Fix mass term for evaluateDerivatives. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5897 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-07-09 13:51:20 +00:00
Jeongnim Kim e5adf474c2 Bug fix with echo function for long attributes and reformat elseif. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5893 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-07-01 20:56:18 +00:00
Jeongnim Kim 83fad78925 Add Charge to Psi. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5892 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-07-01 19:09:54 +00:00
Jeongnim Kim 7bf5d33e2d Return false if the children is empty. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5891 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-07-01 18:37:14 +00:00
Jeongnim Kim 5e647ef271 Missing function for QMC_COMPLEX=1. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5890 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-06-25 04:27:46 +00:00
Jeongnim Kim 2c5113a591 Removed repetition. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5885 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-06-12 11:03:28 +00:00
Jeongnim Kim 0f2285e0fe Enable different masses for quantum particle sets. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5884 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-06-10 13:50:16 +00:00
Jeongnim Kim 5a0d0d7204 Move unused functions to Experimental. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5883 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-06-10 10:05:02 +00:00
Jeongnim Kim 9c25d58472 Fiax padetwo2nd. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5882 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-06-10 10:04:14 +00:00
Jeremy McMinis 06fb581f90 default opt algo 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5881 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-06-02 21:11:40 +00:00
Jeremy McMinis 688a7e1a87 if block not specified set to something reasonable 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5880 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-06-02 21:11:14 +00:00
Jeremy McMinis 123a6e3b93 don't hardcode DIM=3 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5879 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-06-02 21:10:41 +00:00
Jaron Krogel 68cc291c32 loosening tolerance check for real k-points 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5878 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-31 19:56:24 +00:00
Jeongnim Kim 51b1065712 Fix two-body with missing pair correlations. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5875 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-30 18:10:06 +00:00
Jeongnim Kim 260d274694 Remove Temp in CoulokPBC*_CUDA.* and add the missing header with cuda. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5860 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-20 18:54:23 +00:00
Jeongnim Kim d9f1b2515c Relax matching condition of eshdf and remove APPNAMESPACE from the compiler flags. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5859 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-20 16:19:29 +00:00
Jeongnim Kim 7bd4e581c5 Replace APPNAMESPACE by qmcplusplus. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5857 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-20 09:43:03 +00:00
Jeongnim Kim 74ecdb7786 Move GSLOptimize to Experimental. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5856 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-18 18:07:24 +00:00
Jeongnim Kim 65f4bed2f8 Add const& and replace fabs by abs. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5854 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-18 15:19:52 +00:00
Jeongnim Kim 15a8475366 Bug fix with GNU. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5853 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-15 20:35:06 +00:00
Jeongnim Kim 80e5a48f32 Fix restart with different numbers of MPI and threads. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5852 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-15 19:23:25 +00:00
Jeongnim Kim 1ada301f77 Function to advance a walker using pbyp with drift. Intended for both VMC and DMC and maybe RMC. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5849 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-15 15:13:35 +00:00
Jeongnim Kim 63975f27f5 Change random initialization of a particleset. 
Random assignment is done, if one of these is used.
a) <particleset name="e" random="yes" random_source="ion0"/>
b) <determinantset ... source="ion0"..> 
c) <init target="e" source="ion0" use_volume="no">

With PBC, the default initialization uses uniform random [0,1)^D wrt to the cell.

b) allows skipping any particleset before wavefunction when ESHDF contains all
the information needed to build both ion0 and els. 

a) and c) are equivalent with use_volume="no" (default)

c) has an additional option use_volume.
When use_volume="yes", the electron positions are assigned based on the
effective volume. This is useful for slabs, wires or molecules and for charged
systems or spin-polarized systems.  A very simple method to determine the
effective volume is used.

Initializations should not be critical in QMC but there are special cases when
a good initial configuration allows a small warmupsteps.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5848 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-15 13:33:24 +00:00
Jeremy McMinis 1a7d300a31 wf uses particle mass to correct Hderiv for wf opt 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5847 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-14 20:59:43 +00:00
Jeremy McMinis 2b0cf457f5 one body spin get_ratios fixed 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5846 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-14 20:58:55 +00:00
Jeongnim Kim 5d0c35f9ea Reset counter after a loop. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5845 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-14 20:10:18 +00:00
Raymond Clay beac3254f1 Added VMC reptile initialization using single-particle and all-electron moves. Also added ability to choose scaled/nonscaled drift, and SLA/DMC action from the input file. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5844 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-14 07:37:28 +00:00
Jeongnim Kim b95f2822f2 Be safe and avoid reusing nw. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5843 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-13 15:48:24 +00:00
Jeongnim Kim 11b5a2bb62 Set qmc_common.is_restart=true, only <mcwalkerset/> is successful. 
With checkpoint="-1", the config.h5 does not have any walkers  but *.cont.xml
automatically adds <mcwalkerset/>, resulting zero-walkers for the next run.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5842 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-13 15:39:30 +00:00
Jeongnim Kim d55274c71d Build test_multi_single 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5841 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-13 12:34:07 +00:00