void Average_ekt::write_init(string & indent, ostream & os) {
os << indent << "EKT" << endl;
os << indent << "NMO " << nmo << endl;
os << indent << "NPOINTS " << npoints_eval << endl;
if(eval_valence) {
os << indent << "valence band" << endl;
}
if(eval_conduction) {
os << indent << "conduction band" << endl;
}
if (eval_obdm) {
os << indent << "obdm only" << endl;
}
if(complex_orbitals) {
os << indent << "CORBITALS { \n";
cmomat->writeinput(indent,os);
}
else {
os << indent << "ORBITALS { \n";
momat->writeinput(indent,os);
}
os << indent << "}\n";
os << indent << "STATES { ";
int nstates=occupations(0).GetDim(1);
for(int i=0; i < nstates; i++) {
os << occupations(0)(i)+1 << " ";
if( (i+1)%30==0) os << "\n" << indent << " ";
}
os << " } ";
}
void doOneBeta(const EngineType& engine,
std::vector<size_t>& ne,
OpLibFactoryType& opLibFactory,
size_t site,
size_t sigma,
RealType beta)
{
RealType sum = 0;
RealType sum2 = 0;
RealType denominator = 0;
FreeFermions::Combinations combinations(engine.size(),ne[0]);
size_t factorToMakeItSmaller = 1;
for (size_t i = 0; i<combinations.size(); ++i) {
OpDiagonalFactoryType opDiagonalFactory(engine);
EtoTheBetaHType ebh(beta,engine,0);
DiagonalOperatorType& eibOp = opDiagonalFactory(ebh);
std::vector<size_t> vTmp(engine.size(),0);
for (size_t j=0;j<combinations(i).size();++j) vTmp[combinations(i)[j]]=1;
std::vector<std::vector<size_t> > occupations(1,vTmp);
HilbertStateType thisState(engine,occupations);
HilbertStateType phi = thisState;
eibOp.applyTo(phi);
denominator += scalarProduct(thisState,phi)*factorToMakeItSmaller;
LibraryOperatorType& myOp2 = opLibFactory(LibraryOperatorType::N,site,sigma);
myOp2.applyTo(phi);
sum += scalarProduct(thisState,phi)*factorToMakeItSmaller;
myOp2.applyTo(phi);
sum2 += scalarProduct(thisState,phi)*factorToMakeItSmaller;
}
std::cout<<beta<<" "<<sum<<" "<<denominator<<" "<<sum/denominator<<" "<<sum2/denominator<<"\n";
}
void FullInfoMetaRequestPrivate::handleWork(const DataUnit &data)
{
readString(WorkCity, data);
readString(WorkState, data);
readString(WorkPhone, data);
readString(WorkFax, data);
readString(WorkAddress, data);
readString(WorkZip, data);
readField<quint16>(WorkCountry, data, countries());
readString(WorkCompany, data);
readString(WorkDepartment, data);
readString(WorkPosition, data);
readField<quint16>(WorkOccupation, data, occupations());
readString(WorkWebpage, data);
}
//----------------------------------------------------------------------
void Average_ekt::read(vector <string> & words) {
unsigned int pos=0;
readvalue(words, pos=0,nmo,"NMO");
readvalue(words,pos=0,npoints_eval,"NPOINTS");
if(haskeyword(words, pos=0,"OBDM"))
eval_obdm=true;
else
eval_obdm=false;
if(haskeyword(words, pos=0,"CONDUCTION"))
eval_conduction=true;
else
eval_conduction=false;
if(haskeyword(words,pos=0,"VALENCE"))
eval_valence=true;
else
eval_valence=false;
if(haskeyword(words,pos=0,"CORBITALS"))
complex_orbitals=true;
else
complex_orbitals=false;
eval_obdm=true;
eval_valence=true;
eval_conduction=true;
occupations.Resize(1);
occupations(0).Resize(nmo);
vector <string> orbs;
if(!readsection(words,pos=0,orbs,"STATES")) {
cout << "WARNING: init section does not contain states. Numbering of the density matrix may be incorrect." << endl;
for(int i=0; i < nmo; i++)
occupations[0][i]=i;
}
else {
nmo=orbs.size();
occupations[0].Resize(nmo);
for(int i=0; i< nmo; i++)
occupations[0][i]=atoi(orbs[i].c_str())-1;
}
}
