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14660 Commits

Author SHA1 Message Date
Jeongnim Kim fcea00894d Changes due to evaluLog and cleanup. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@214 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-25 00:28:31 +00:00
Jeongnim Kim 527e545433 Add useweight=true. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@213 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 22:55:37 +00:00
Jeongnim Kim 09afed9219 Pointer/iterator problem with gnu compiler. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@212 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 18:14:23 +00:00
Jeongnim Kim 85d83e25cd *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@211 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 17:44:50 +00:00
Jeongnim Kim 4d83c39b8b Changes for Mac G5 cluster. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@210 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 17:42:04 +00:00
Jeongnim Kim d80281d171 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@209 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 17:37:44 +00:00
Jeongnim Kim 674257dea0 rid/id is checked. 
Shorthand notation for the recursive function.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@208 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 16:17:37 +00:00
Jeongnim Kim a828e31839 Bring back the property assignments. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@207 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 16:11:22 +00:00
Jeongnim Kim 197642a2c3 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@206 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 02:26:10 +00:00
Jeongnim Kim 137d9be8f4 Cleanup. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@205 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 00:34:28 +00:00
Jeongnim Kim ffd4f2b52e Using iterators instead of indices. 
psisq -> exp(2*log(abs(psi)))


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@204 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 00:34:04 +00:00
Jeongnim Kim 1796199408 Removed PSISQ and use LOGPSI instead. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@203 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 00:32:17 +00:00
Jeongnim Kim 35ce2eb2f1 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@202 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-22 22:43:28 +00:00
Jeongnim Kim 819beecc61 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@201 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-19 00:05:45 +00:00
Jeongnim Kim d3de39a9fd Add boost. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@200 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-19 00:04:38 +00:00
Jordan Vincent d76cdfe28e added return true 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@199 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-18 06:23:10 +00:00
Jordan Vincent edf0b8a7c9 Fixed bug with assigning correct molecular orbital coefficients given the 
occupation data


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@198 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-17 23:00:06 +00:00
Jordan Vincent a8930135ca *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@197 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-15 22:39:12 +00:00
Jordan Vincent d6d3c946d6 assigns initial electron coordinates (for valence electrons only) 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@196 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-15 22:39:01 +00:00
Jordan Vincent 5cc68821b2 calculates pair-correlation function 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@195 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-15 22:38:31 +00:00
Jordan Vincent ffc7c57c6e Now can read in orbital occupation 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@194 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-14 20:09:50 +00:00
Jordan Vincent 2fcbc93d4d Added xml input for Vector<T> in addition to Matrix<T> 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@193 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-14 18:27:51 +00:00
Jeongnim Kim fded98be4d *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@192 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-12 15:41:40 +00:00
Jordan Vincent d75aeed48a Now can parse an external xml file for the determinantset 
<determinantset type="MolecularOrbital" src="*.xml"/>

only for type MolecularOrbital


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@191 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-12 05:17:16 +00:00
Jordan Vincent db23387815 documentation 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@190 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-12 05:14:20 +00:00
Jordan Vincent c2984c0437 Adding Ge-Core-polarization potential 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@189 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-12 05:13:43 +00:00
Jordan Vincent 7b6cacca72 changed ../QMCHamiltonians/CorePolPotential.cpp 
to   ../QMCHamiltonians/GeCorePolPotential.cpp


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@188 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-11 20:30:48 +00:00
Jordan Vincent 6da9140fd3 Germanium hard-coded core-polarization potential 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@187 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-11 20:29:35 +00:00
Jeongnim Kim b6cc0362a2 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@186 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-11 18:22:37 +00:00
Jeongnim Kim 0b8df92492 Add explicit. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@185 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-11 14:52:05 +00:00
Jeongnim Kim 463bdea68f Construction has changed. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@184 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-11 14:51:09 +00:00
Jeongnim Kim 6935d83166 cmpic++ needs a flag. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@183 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-09 21:50:15 +00:00
Jeongnim Kim 804f9c520b Stand-alone applications to process output files from external packages based on Gaussian orbitals. 
- gto2grid.cpp converts Gaussian Orbitals to radial grid functors: use xml description.
- parse.cpp converts Gaussian outputs to an input for qmcPlusPlus.
- Currently, only CasinoParser is valid.
- Future usage of parse.cpp
  parse -p (casino|gaussian98|crystal|...) -f input_file -o output_file


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@182 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-04 21:25:13 +00:00
Jeongnim Kim b334b1ec44 Parser class to handle Casino input espeicall G2_set. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@181 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-04 21:20:56 +00:00
Jeongnim Kim acf0ad34e5 Base class for external Gaussian Packages. 
The member functions are designed to convert an output of generic Quantum Chemistry
packages or Casino that use Gaussian orbtials to qmcPlusPlus input.
Each gaussian shell is transformed into a radial functor on log0 grid.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@180 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-04 21:20:19 +00:00
Jeongnim Kim 0dcc76abd4 A simple test code to check the normalization and sign factors. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@179 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-04 21:18:00 +00:00
Jeongnim Kim cca8efafcc Hearder file update. 
GridMolecularOrbitals accept more attributes for basis:
  expandYlm=(donotexpand|gaussian|natural)
  expM=(0|1)
The mapping between xml and hdf5 files for Radial Orbitals uses rid instead of id.
GTO2GridBuilder is introduced to handle Gaussain orbtials.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@178 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-04 21:15:09 +00:00
Jeongnim Kim ea349930d9 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@177 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-04 17:22:32 +00:00
Jeongnim Kim 2eebf90ae4 Add boolean in the constructor to evaluate the factor for m>0. 
Performance tuning: pre-evaluate factors that depend on (l,m).
The default is to ignore m.
If SphericalTensor(lmax,true) is used, (-1)^m is multiplied to the Cartsian
functions.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@176 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-03 18:59:50 +00:00
Jeongnim Kim f6c5887a85 Original contribution from JS. Problems with factors for m!= 0. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@175 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-02 23:25:01 +00:00
Jeongnim Kim d6dab04c18 Fix sqrt(2) problem. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@174 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-02 23:24:01 +00:00
Jeongnim Kim 9e7c9f2c77 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@173 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-01 20:09:56 +00:00
Jeongnim Kim a628a26c37 Split into RGFBuilderBase, STO2GridBuilder, NumericalRGFBuilder and GTO2GridBuilder. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@172 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-01 20:09:42 +00:00
Jordan Vincent c9a09af410 For reweighting old walkers, the critereon is now 
now instead of > 3.0, > 1.9


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@171 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-01-22 00:40:31 +00:00
Jordan Vincent 477b8bc476 now prints Tau in the *.opt file 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@170 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-01-22 00:39:40 +00:00
Jordan Vincent e31d934293 Intel compiler has problem accessing memory element, changed from 
X.begin() to &(X[0])


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@169 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-01-21 01:14:42 +00:00
Jeongnim Kim fe55cb7575 PairID problem is fixed. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@168 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-12-21 21:56:10 +00:00
Jeongnim Kim 1b2c08ccd2 Fix memory leak. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@167 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-12-21 17:46:20 +00:00
Jeongnim Kim 0ca370d630 Namespace problems. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@166 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-12-21 17:27:35 +00:00
Jeongnim Kim 7d8a83fcb5 Add BITS to work with both 32/64 bit systems. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@165 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-12-17 20:47:23 +00:00