scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Bring back the property assignments. 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@207 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim 2005-02-23 16:11:22 +00:00
parent 197642a2c3
commit a828e31839
1 changed files with 7 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

16
src/QMC/VMC_OPT.cpp
View File

@ -267,12 +267,12 @@ namespace ohmmsqmc {
//accumulate the number of samples
NumSamples += W.getActiveWalkers();
MCWalkerConfiguration::PropertyContainer_t Properties;
MCWalkerConfiguration::iterator it = W.begin();
MCWalkerConfiguration::iterator it_end = W.end();
while(it != it_end) {
MCWalkerConfiguration::PropertyContainer_t& Properties = (*it)->Properties;
// save old sample
//ValueType psi2old = (*it)->Properties(PSISQ);
//ValueType vold = (*it)->Properties(LOCALPOTENTIAL);
@ -285,21 +285,19 @@ namespace ohmmsqmc {
//evaluate wave function
ValueType psi = Psi.evaluate(W);
ValueType weight = exp(2.0*(log(abs(psi))-logpsi0));
ValueType logpsi(log(abs(psi)));
ValueType weight = exp(2.0*(logpsi-logpsi0));
// accumulate the effective number of walkers
nw_effect[0] += weight;
nw_effect[1] += weight*weight;
/////////////////////////////////
//Why are we even writing this????
//update the properties
//Properties(WEIGHT) = weight;
//Properties(PSISQ) = psisq;
//Properties(PSI) = psi;
Properties(WEIGHT) = weight;
Properties(LOCALENERGY) = H_KE.evaluate(W)+vold;
Properties(LOGPSI) = logpsi;
Properties(PSI) = psi;
////Properties(LOCALENERGY) = H.evaluate(W);
//Properties(LOCALENERGY) = H_KE.evaluate(W)+vold;
//(*it)->Properties = Properties;
/////////////////////////////////
++it;
++iconf;
}