LRTwoBodyJastrow::ValueType
LRTwoBodyJastrow::logRatio(ParticleSet& P, int iat,
ParticleSet::ParticleGradient_t& dG,
ParticleSet::ParticleLaplacian_t& dL) {
NeedToRestore=true;
const KContainer::VContainer_t& kpts(P.SK->KLists.kpts_cart);
const KContainer::SContainer_t& ksq(P.SK->KLists.ksq);
const Vector<ComplexType>& eikr1(P.SK->eikr_new);
const Vector<ComplexType>& del_eikr(P.SK->delta_eikr);
//add the difference
Rhok += del_eikr;
curVal=0.0; curLap=0.0; curGrad=0.0;
for(int jat=0;jat<NumPtcls; jat++) {
if(iat==jat) {
for(int ki=0; ki<NumKpts; ki++) {
//ComplexType rhok_new(Rhok[ki]+del_eikr[ki]);
//ComplexType skp((Fk[ki]*conj(eikr1[ki])*rhok_new));
ComplexType skp((Fk[ki]*conj(eikr1[ki])*Rhok[ki]));
#if defined(QMC_COMPLEX)
curVal += skp;
curGrad += ComplexType(skp.imag(),-skp.real())*kpts[ki];
curLap += ksq[ki]*(Fk[ki]-skp);
#else
curVal += skp.real();
curGrad += kpts[ki]*skp.imag();
curLap += ksq[ki]*(Fk[ki]-skp.real());
#endif
}
} else {
const ComplexType* restrict eikrj(P.SK->eikr[jat]);
GradType g;
ValueType l(0.0), v(0.0);
for(int ki=0; ki<NumKpts; ki++) {
ComplexType skp(Fk[ki]*del_eikr[ki]*conj(eikrj[ki]));
GradType dg(skp.imag()*kpts[ki]);
ValueType dl(skp.real()*ksq[ki]);
v += skp.real();
g +=dg;
l -= dl;
//dG[jat] += Fk[ki]*skp.imag()*kpts[ki];
//dL[jat] -= Fk[ki]*skp.real()*ksq[ki];
}
offU[jat]=v;
offdU[jat]=g;
offd2U[jat]=l;
dG[jat] += g;
dL[jat] += l;
}
}
dG[iat] += offdU[iat] = curGrad-dU[iat];
dL[iat] += offd2U[iat] = curLap-d2U[iat];
return offU[iat] = curVal-U[iat];
}
void tst_QSet::intersect_complexType()
{
QFETCH(int, lhsSize);
QFETCH(int, rhsSize);
QFETCH(int, intersectSize);
QSet<ComplexType> lhs;
for (int i = 0; i < lhsSize; ++i)
lhs.insert(ComplexType(i));
QSet<ComplexType> rhs;
const int start = lhsSize - intersectSize;
for (int i = start; i < start + rhsSize; ++i)
rhs.insert(ComplexType(i));
QBENCHMARK {
lhs.intersect(rhs);
}
}
/// get an element
/// @param i :: The element index
ComplexType ComplexVector::get(size_t i) const {
if (i < m_vector->size) {
auto value = gsl_vector_complex_get(m_vector, i);
return ComplexType(GSL_REAL(value), GSL_IMAG(value));
}
std::stringstream errmsg;
errmsg << "ComplexVector index = " << i
<< " is out of range = " << m_vector->size
<< " in ComplexVector.get()";
throw std::out_of_range(errmsg.str());
}
ComplexType HDF5IO::loadComplex(const std::string& GroupName, const std::string& Name)
{
try{
H5::CompType ComplexDataType = this->openCompType("complex");
H5::Group FG = getGroup( GroupName );
H5::DataSet DataSet = FG.openDataSet(Name.c_str());
ComplexType C;
RealType RealImag[2];
DataSet.read(RealImag, ComplexDataType);
FG.close();
return ComplexType(RealImag[0],RealImag[1]);
}catch( H5::GroupIException not_found_error ){
RUNTIME_ERROR("No dataset found in loadComplex. ");
}
}
LRTwoBodyJastrow::ValueType
LRTwoBodyJastrow::evaluateLog(ParticleSet& P,
ParticleSet::ParticleGradient_t& G,
ParticleSet::ParticleLaplacian_t& L) {
Rhok=0.0;
for(int spec1=0; spec1<NumSpecies; spec1++) {
const ComplexType* restrict rhok(P.SK->rhok[spec1]);
for(int ki=0; ki<NumKpts; ki++) {
Rhok[ki] += rhok[ki];
}
}
const KContainer::VContainer_t& kpts(P.SK->KLists.kpts_cart);
const KContainer::SContainer_t& ksq(P.SK->KLists.ksq);
ValueType sum(0.0);
for(int iat=0; iat<NumPtcls; iat++) {
ValueType res(0.0),l(0.0);
GradType g;
const ComplexType* restrict eikr(P.SK->eikr[iat]);
for(int ki=0; ki<NumKpts; ki++) {
ComplexType skp((Fk[ki]*conj(eikr[ki])*Rhok[ki]));
#if defined(QMC_COMPLEX)
res += skp;
l += ksq[ki]*(Fk[ki]-skp);
g += ComplexType(skp.imag(),-skp.real())*kpts[ki];
#else
res += skp.real();
g += kpts[ki]*skp.imag();
l += ksq[ki]*(Fk[ki]-skp.real());
#endif
}
sum+=(U[iat]=res);
G[iat]+=(dU[iat]=g);
L[iat]+=(d2U[iat]=l);
}
return sum*0.5;
}
int main(int argc, char const *argv[]) {
Eigen::setNbThreads(NumCores);
#ifdef MKL
mkl_set_num_threads(NumCores);
#endif
INFO("Eigen3 uses " << Eigen::nbThreads() << " threads.");
int L;
RealType J12ratio;
int OBC;
int N;
RealType Uin, phi;
std::vector<RealType> Vin;
LoadParameters( "conf.h5", L, J12ratio, OBC, N, Uin, Vin, phi);
HDF5IO file("BSSH.h5");
// const int L = 5;
// const bool OBC = true;
// const RealType J12ratio = 0.010e0;
INFO("Build Lattice - ");
std::vector<ComplexType> J;
if ( OBC ){
J = std::vector<ComplexType>(L - 1, ComplexType(1.0, 0.0));
for (size_t cnt = 0; cnt < L-1; cnt+=2) {
J.at(cnt) *= J12ratio;
}
} else{
J = std::vector<ComplexType>(L, ComplexType(1.0, 0.0));
for (size_t cnt = 0; cnt < L; cnt+=2) {
J.at(cnt) *= J12ratio;
}
if ( std::abs(phi) > 1.0e-10 ){
J.at(L-1) *= exp( ComplexType(0.0e0, 1.0e0) * phi );
// INFO(exp( ComplexType(0.0e0, 1.0e0) * phi ));
}
}
for ( auto &val : J ){
INFO_NONEWLINE(val << " ");
}
INFO("");
const std::vector< Node<ComplexType>* > lattice = NN_1D_Chain(L, J, OBC);
file.saveNumber("1DChain", "L", L);
file.saveNumber("1DChain", "U", Uin);
file.saveStdVector("1DChain", "J", J);
for ( auto < : lattice ){
if ( !(lt->VerifySite()) ) RUNTIME_ERROR("Wrong lattice setup!");
}
INFO("DONE!");
INFO("Build Basis - ");
// int N1 = (L+1)/2;
Basis B1(L, N);
B1.Boson();
// std::vector< std::vector<int> > st = B1.getBStates();
// std::vector< RealType > tg = B1.getBTags();
// for (size_t cnt = 0; cnt < tg.size(); cnt++) {
// INFO_NONEWLINE( std::setw(3) << cnt << " - ");
// for (auto &j : st.at(cnt)){
// INFO_NONEWLINE(j << " ");
// }
// INFO("- " << tg.at(cnt));
// }
file.saveNumber("1DChain", "N", N);
// file.saveStdVector("Basis", "States", st);
// file.saveStdVector("Basis", "Tags", tg);
INFO("DONE!");
INFO_NONEWLINE("Build Hamiltonian - ");
std::vector<Basis> Bases;
Bases.push_back(B1);
Hamiltonian<ComplexType> ham( Bases );
std::vector< std::vector<ComplexType> > Vloc;
std::vector<ComplexType> Vtmp;//(L, 1.0);
for ( RealType &val : Vin ){
Vtmp.push_back((ComplexType)val);
}
Vloc.push_back(Vtmp);
std::vector< std::vector<ComplexType> > Uloc;
// std::vector<ComplexType> Utmp(L, ComplexType(10.0e0, 0.0e0) );
std::vector<ComplexType> Utmp(L, (ComplexType)Uin);
Uloc.push_back(Utmp);
ham.BuildLocalHamiltonian(Vloc, Uloc, Bases);
ham.BuildHoppingHamiltonian(Bases, lattice);
ham.BuildTotalHamiltonian();
INFO("DONE!");
INFO_NONEWLINE("Diagonalize Hamiltonian - ");
std::vector<RealType> Val;
Hamiltonian<ComplexType>::VectorType Vec;
ham.eigh(Val, Vec);
INFO("GS energy = " << Val.at(0));
file.saveVector("GS", "EVec", Vec);
file.saveStdVector("GS", "EVal", Val);
INFO("DONE!");
std::vector<ComplexType> Nbi = Ni( Bases, Vec );
for (auto &n : Nbi ){
INFO( n << " " );
}
ComplexMatrixType Nij = NiNj( Bases, Vec );
INFO(Nij);
INFO(Nij.diagonal());
file.saveStdVector("Obs", "Nb", Nbi);
file.saveMatrix("Obs", "Nij", Nij);
return 0;
}
int main(int argc, char const *argv[]) {
Eigen::setNbThreads(NumCores);
#ifdef MKL
mkl_set_num_threads(NumCores);
#endif
INFO("Eigen3 uses " << Eigen::nbThreads() << " threads.");
int L;
RealType J12ratio;
int OBC;
int N1, N2;
int dynamics, Tsteps;
RealType Uin, phi, dt;
std::vector<RealType> Vin;
LoadParameters( "conf.h5", L, J12ratio, OBC, N1, N2, Uin, Vin, phi, dynamics, Tsteps, dt);
HDF5IO *file = new HDF5IO("FSSH.h5");
// const int L = 5;
// const bool OBC = true;
// const RealType J12ratio = 0.010e0;
INFO("Build Lattice - ");
std::vector<DT> J;
if ( OBC ){
// J = std::vector<DT>(L - 1, 0.0);// NOTE: Atomic limit testing
J = std::vector<DT>(L - 1, 1.0);
if ( J12ratio > 1.0e0 ) {
for (size_t cnt = 1; cnt < L-1; cnt+=2) {
J.at(cnt) /= J12ratio;
}
} else{
for (size_t cnt = 0; cnt < L-1; cnt+=2) {
J.at(cnt) *= J12ratio;
}
}
} else{
J = std::vector<DT>(L, 1.0);
if ( J12ratio > 1.0e0 ) {
for (size_t cnt = 1; cnt < L; cnt+=2) {
J.at(cnt) /= J12ratio;
}
} else{
for (size_t cnt = 0; cnt < L; cnt+=2) {
J.at(cnt) *= J12ratio;
}
}
#ifndef DTYPE
if ( std::abs(phi) > 1.0e-10 ){
J.at(L-1) *= exp( DT(0.0, 1.0) * phi );
}
#endif
}
for ( auto &val : J ){
INFO_NONEWLINE(val << " ");
}
INFO("");
const std::vector< Node<DT>* > lattice = NN_1D_Chain(L, J, OBC);
file->saveNumber("1DChain", "L", L);
file->saveStdVector("1DChain", "J", J);
for ( auto < : lattice ){
if ( !(lt->VerifySite()) ) RUNTIME_ERROR("Wrong lattice setup!");
}
INFO("DONE!");
INFO("Build Basis - ");
// int N1 = (L+1)/2;
Basis F1(L, N1, true);
F1.Fermion();
std::vector<int> st1 = F1.getFStates();
std::vector<size_t> tg1 = F1.getFTags();
// for (size_t cnt = 0; cnt < st1.size(); cnt++) {
// INFO_NONEWLINE( std::setw(3) << st1.at(cnt) << " - ");
// F1.printFermionBasis(st1.at(cnt));
// INFO("- " << tg1.at(st1.at(cnt)));
// }
// int N2 = (L-1)/2;
Basis F2(L, N2, true);
F2.Fermion();
std::vector<int> st2 = F2.getFStates();
std::vector<size_t> tg2 = F2.getFTags();
// for (size_t cnt = 0; cnt < st2.size(); cnt++) {
// INFO_NONEWLINE( std::setw(3) << st2.at(cnt) << " - ");
// F2.printFermionBasis(st2.at(cnt));
// INFO("- " << tg2.at(st2.at(cnt)));
// }
file->saveNumber("Basis", "N1", N1);
file->saveStdVector("Basis", "F1States", st1);
file->saveStdVector("Basis", "F1Tags", tg1);
file->saveNumber("Basis", "N2", N2);
file->saveStdVector("Basis", "F2States", st2);
file->saveStdVector("Basis", "F2Tags", tg2);
INFO("DONE!");
INFO_NONEWLINE("Build Hamiltonian - ");
std::vector<Basis> Bases;
Bases.push_back(F1);
Bases.push_back(F2);
Hamiltonian<DT> ham( Bases );
std::vector< std::vector<DT> > Vloc;
std::vector<DT> Vtmp;//(L, 1.0);
for ( RealType &val : Vin ){
Vtmp.push_back((DT)val);
}
Vloc.push_back(Vtmp);
Vloc.push_back(Vtmp);
std::vector< std::vector<DT> > Uloc;
// std::vector<DT> Utmp(L, DT(10.0e0, 0.0e0) );
std::vector<DT> Utmp(L, (DT)Uin);
Uloc.push_back(Utmp);
Uloc.push_back(Utmp);
ham.BuildLocalHamiltonian(Vloc, Uloc, Bases);
INFO(" - BuildLocalHamiltonian DONE!");
ham.BuildHoppingHamiltonian(Bases, lattice);
INFO(" - BuildHoppingHamiltonian DONE!");
ham.BuildTotalHamiltonian();
INFO("DONE!");
INFO_NONEWLINE("Diagonalize Hamiltonian - ");
std::vector<RealType> Val;
Hamiltonian<DT>::VectorType Vec;
ham.eigh(Val, Vec);
INFO("GS energy = " << Val.at(0));
file->saveVector("GS", "EVec", Vec);
file->saveStdVector("GS", "EVal", Val);
INFO("DONE!");
std::vector< DTV > Nfi = Ni( Bases, Vec, ham );
INFO(" Up Spin - ");
INFO(Nfi.at(0));
INFO(" Down Spin - ");
INFO(Nfi.at(1));
INFO(" N_i - ");
DTV Niall = Nfi.at(0) + Nfi.at(1);
INFO(Niall);
DTM Nud = NupNdn( Bases, Vec, ham );
INFO(" Correlation NupNdn");
INFO(Nud);
DTM Nuu = NupNup( Bases, Vec, ham );
INFO(" Correlation NupNup");
INFO(Nuu);
DTM Ndd = NdnNdn( Bases, Vec, ham );
INFO(" Correlation NdnNdn");
INFO(Ndd);
INFO(" N_i^2 - ");
DTM Ni2 = Nuu.diagonal() + Ndd.diagonal() + 2.0e0 * Nud.diagonal();
INFO(Ni2);
file->saveVector("Obs", "Nup", Nfi.at(0));
file->saveVector("Obs", "Ndn", Nfi.at(1));
file->saveMatrix("Obs", "NupNdn", Nud);
file->saveMatrix("Obs", "NupNup", Nuu);
file->saveMatrix("Obs", "NdnNdn", Ndd);
delete file;
if ( dynamics ){
ComplexType Prefactor = ComplexType(0.0, -1.0e0*dt);/* NOTE: hbar = 1 */
std::cout << "Begin dynamics......" << std::endl;
std::cout << "Cut the boundary." << std::endl;
J.pop_back();
std::vector< Node<DT>* > lattice2 = NN_1D_Chain(L, J, true);// cut to open
ham.BuildHoppingHamiltonian(Bases, lattice2);
INFO(" - Update Hopping Hamiltonian DONE!");
ham.BuildTotalHamiltonian();
INFO(" - Update Total Hamiltonian DONE!");
for (size_t cntT = 1; cntT <= Tsteps; cntT++) {
ham.expH(Prefactor, Vec);
if ( cntT % 2 == 0 ){
HDF5IO file2("DYN.h5");
std::string gname = "Obs-";
gname.append(std::to_string((unsigned long long)cntT));
gname.append("/");
Nfi = Ni( Bases, Vec, ham );
Nud = NupNdn( Bases, Vec, ham );
Nuu = NupNup( Bases, Vec, ham );
Ndd = NdnNdn( Bases, Vec, ham );
file2.saveVector(gname, "Nup", Nfi.at(0));
file2.saveVector(gname, "Ndn", Nfi.at(1));
file2.saveMatrix(gname, "NupNdn", Nud);
file2.saveMatrix(gname, "NupNup", Nuu);
file2.saveMatrix(gname, "NdnNdn", Ndd);
}
}
}
return 0;
}
/// Calculate the crystal field eigensystem
/// @param en :: Output eigenvalues.
/// @param wf :: Output eigenvectors.
/// @param nre :: Output ion code.
void CrystalFieldPeaksBase::calculateEigenSystem(DoubleFortranVector &en,
ComplexFortranMatrix &wf,
int &nre) const {
auto ion = getAttribute("Ion").asString();
if (ion.empty()) {
throw std::runtime_error("Ion name must be specified.");
}
auto ionIter = ION_2_NRE.find(ion);
if (ionIter == ION_2_NRE.end()) {
throw std::runtime_error("Unknown ion name passed to CrystalFieldPeaks.");
}
nre = ionIter->second;
DoubleFortranVector bmol(1, 3);
bmol(1) = getParameter("BmolX");
bmol(2) = getParameter("BmolY");
bmol(3) = getParameter("BmolZ");
DoubleFortranVector bext(1, 3);
bext(1) = getParameter("BextX");
bext(2) = getParameter("BextY");
bext(3) = getParameter("BextZ");
double B20 = getParameter("B20");
double B21 = getParameter("B21");
double B22 = getParameter("B22");
double B40 = getParameter("B40");
double B41 = getParameter("B41");
double B42 = getParameter("B42");
double B43 = getParameter("B43");
double B44 = getParameter("B44");
double B60 = getParameter("B60");
double B61 = getParameter("B61");
double B62 = getParameter("B62");
double B63 = getParameter("B63");
double B64 = getParameter("B64");
double B65 = getParameter("B65");
double B66 = getParameter("B66");
double IB21 = getParameter("IB21");
double IB22 = getParameter("IB22");
double IB41 = getParameter("IB41");
double IB42 = getParameter("IB42");
double IB43 = getParameter("IB43");
double IB44 = getParameter("IB44");
double IB61 = getParameter("IB61");
double IB62 = getParameter("IB62");
double IB63 = getParameter("IB63");
double IB64 = getParameter("IB64");
double IB65 = getParameter("IB65");
double IB66 = getParameter("IB66");
ComplexFortranMatrix bkq(0, 6, 0, 6);
bkq(2, 0) = ComplexType(B20, 0.0);
bkq(2, 1) = ComplexType(B21, IB21);
bkq(2, 2) = ComplexType(B22, IB22);
bkq(4, 0) = ComplexType(B40, 0.0);
bkq(4, 1) = ComplexType(B41, IB41);
bkq(4, 2) = ComplexType(B42, IB42);
bkq(4, 3) = ComplexType(B43, IB43);
bkq(4, 4) = ComplexType(B44, IB44);
bkq(6, 0) = ComplexType(B60, 0.0);
bkq(6, 1) = ComplexType(B61, IB61);
bkq(6, 2) = ComplexType(B62, IB62);
bkq(6, 3) = ComplexType(B63, IB63);
bkq(6, 4) = ComplexType(B64, IB64);
bkq(6, 5) = ComplexType(B65, IB65);
bkq(6, 6) = ComplexType(B66, IB66);
ComplexFortranMatrix ham;
calculateEigensystem(en, wf, ham, nre, bmol, bext, bkq);
// MaxPeakCount is a read-only "mutable" attribute.
const_cast<CrystalFieldPeaksBase *>(this)
->setAttributeValue("MaxPeakCount", static_cast<int>(en.size()));
}
