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Bug fixes with deque. 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@251 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim 2005-03-15 03:19:22 +00:00
parent e9a28dfe74
commit 19acd94c67
2 changed files with 26 additions and 21 deletions
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26
src/QMC/DMCParticleByParticle.cpp
View File

@ -60,16 +60,16 @@ namespace ohmmsqmc {
brancher.put(qmc_node,LogOut);
if(BranchInfo != "default") brancher.read(BranchInfo);
//else {
// /*if VMC/DMC directly preceded DMC (Counter > 0) then
// use the average value of the energy estimator for
// the reference energy of the brancher*/
// if(Counter) {
// RealType e_ref = W.getLocalEnergy();
// LOGMSG("Overwriting the reference energy by the local energy " << e_ref)
// brancher.setEguess(e_ref);
// }
//}
else {
/*if VMC/DMC directly preceded DMC (Counter > 0) then
use the average value of the energy estimator for
the reference energy of the brancher*/
if(Counter) {
RealType e_ref = W.getLocalEnergy();
LOGMSG("Overwriting the reference energy by the local energy " << e_ref)
brancher.setEguess(e_ref);
}
}
int PopIndex, E_TIndex;
Estimators.resetReportSettings(RootName);
@ -85,8 +85,6 @@ namespace ohmmsqmc {
(*it)->Properties(MULTIPLICITY) = 1.0;
++it;
}
//going to add routines to calculate how much we need
bool require_register = W.createAuxDataSet();
@ -110,6 +108,7 @@ namespace ohmmsqmc {
int Population = W.getActiveWalkers();
int tPopulation = W.getActiveWalkers();
RealType Eest = brancher.E_T;
RealType E_T = Eest;
RealType oneovertau = 1.0/Tau;
RealType oneover2tau = 0.5*oneovertau;
RealType g = sqrt(Tau);
@ -239,7 +238,8 @@ namespace ohmmsqmc {
++step;++accstep;
Estimators.accumulate(W);
Eest = brancher.update(Population,Eest); //E_T = brancher.update(Population,Eest);
Eest = brancher.update(Population,Eest);
//E_T = brancher.update(Population,Eest);
brancher.branch(accstep,W);
} while(step<nSteps);

21
src/QMC/MolecuFixedNodeBranch.h
View File

@ -144,6 +144,7 @@ namespace ohmmsqmc {
//average over the last half of the simulation
//for(int i=0; i<limit; i++) Esum = Eg[i];
E_T = Esum/static_cast<T>(mlimit)-Feed*log(static_cast<T>(pop_now))+logN;
//cout << "update trial energy = " << Eg.front()<< " " << Eg.back() << " " << E_T << endl;
return E_T;
}
@ -184,16 +185,17 @@ namespace ohmmsqmc {
XMLReport("MaxCopy for branching = " << MaxCopy)
XMLReport("Branching: Number of generations = " << InFeed)
XMLReport("Branching: Feedback parameter = " << Feed)
//for(int i=0; i<EgBufferSize; i++) {log() << Eg[i] << " "; if(i%5 == 4) log() << endl;}
}
void write(hid_t grp) {
hsize_t dim = static_cast<hsize_t>(EgBufferSize);
//vector<T> etrial(Eg.begin(),Eg.end());
vector<T> etrial(Eg.begin(),Eg.end());
hid_t dataspace = H5Screate_simple(1, &dim, NULL);
hid_t dataset =
H5Dcreate(grp, "TrialEnergies", H5T_NATIVE_DOUBLE, dataspace, H5P_DEFAULT);
hid_t ret =
H5Dwrite(dataset, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT,&Eg[0]);
H5Dwrite(dataset, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT,&etrial[0]);
H5Dclose(dataset);
H5Sclose(dataspace);
//make a char array which contains the species names separated by space
@ -213,11 +215,15 @@ namespace ohmmsqmc {
h5file.append(".config.h5");
hid_t h_file = H5Fopen(h5file.c_str(),H5F_ACC_RDWR,H5P_DEFAULT);
hid_t h_config = H5Gopen(h_file,"config_collection");
hsize_t dataset = H5Dopen(h_config, "TrialEnergies");
if(dataset) {
hsize_t ret = H5Dread(dataset, H5T_NATIVE_DOUBLE,
H5S_ALL, H5S_ALL, H5P_DEFAULT, &Eg[0]);
hid_t dataset = H5Dopen(h_config, "TrialEnergies");
if(dataset<0) {
Counter=0;
reset();
} else {
vector<T> etrial(EgBufferSize);
hsize_t ret = H5Dread(dataset, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, &etrial[0]);
H5Dclose(dataset);
std::copy(etrial.begin(),etrial.end(),Eg.begin());
char temp[256];
dataset = H5Dopen(h_config, "BranchParameters");
ret = H5Dread(dataset, H5T_NATIVE_CHAR, H5S_ALL, H5S_ALL, H5P_DEFAULT, temp);
@ -226,10 +232,9 @@ namespace ohmmsqmc {
s >> Nideal>>InFeed >>Counter >> E_T;
reset();
Counter = std::min(Counter,EgBufferSize);
}
}
H5Gclose(h_config);
H5Fclose(h_file);
}
private: