void ParticleSet::resetGroups()
{
int nspecies=mySpecies.getTotalNum();
if(nspecies==0)
{
APP_ABORT("ParticleSet::resetGroups() Failed. No species exisits");
}
int natt=mySpecies.numAttributes();
int qind=mySpecies.addAttribute("charge");
if(natt==qind)
{
app_log() << " Missing charge attribute of the SpeciesSet " << myName << " particleset" << endl;
app_log() << " Assume neutral particles Z=0.0 " << endl;
for(int ig=0; ig<nspecies; ig++)
mySpecies(qind,ig)=0.0;
}
for(int iat=0; iat<Z.size(); iat++)
Z[iat]=mySpecies(qind,GroupID[iat]);
natt=mySpecies.numAttributes();
int massind=mySpecies.addAttribute("mass");
if(massind==natt)
{
for(int ig=0; ig<nspecies; ig++)
mySpecies(massind,ig)=1.0;
}
for(int iat=0; iat<Mass.size(); iat++)
Mass[iat]=mySpecies(massind,GroupID[iat]);
vector<int> ng(nspecies,0);
for(int iat=0; iat<GroupID.size(); iat++)
{
if(GroupID[iat]<nspecies)
ng[GroupID[iat]]++;
else
APP_ABORT("ParticleSet::resetGroups() Failed. GroupID is out of bound.");
}
SubPtcl.resize(nspecies+1);
SubPtcl[0]=0;
for(int i=0; i<nspecies; ++i)
SubPtcl[i+1]=SubPtcl[i]+ng[i];
int membersize= mySpecies.addAttribute("membersize");
for(int ig=0; ig<nspecies; ++ig)
mySpecies(membersize,ig)=ng[ig];
//orgID=ID;
//orgGroupID=GroupID;
int new_id=0;
for(int i=0; i<nspecies; ++i)
for(int iat=0; iat<GroupID.size(); ++iat)
if(GroupID[iat]==i)
IndirectID[new_id++]=ID[iat];
IsGrouped=true;
for(int iat=0; iat<ID.size(); ++iat)
IsGrouped &= (IndirectID[iat]==ID[iat]);
if(IsGrouped)
app_log() << "Particles are grouped. Safe to use groups " << endl;
else
app_log() << "ID is not grouped. Need to use IndirectID for species-dependent operations " << endl;
}
void LocalECPotential::resetTargetParticleSet(ParticleSet& P) {
int tid=P.addTable(IonConfig);
if(tid != myTableIndex)
{
APP_ABORT(" LocalECPotential::resetTargetParticleSet found a different distance table index.");
}
}
RNDiracDeterminantBase::GradType
RNDiracDeterminantBase::evalGradSource(ParticleSet& P, ParticleSet& source,
int iat)
{
APP_ABORT("What?! released node and forces?");
return GradType();
}
units energy_unit(const string& su)
{
units u;
if(su=="J")
u = J;
else if(su=="eV")
u = eV;
else if(su=="Ry")
u = Ry;
else if(su=="Ha")
u = Ha;
else if(su=="kJ/mol")
u = kJ_mol;
else if(su=="K")
u = K;
else if(su=="joule")
u = J;
else if(su=="electron_volt")
u = eV;
else if(su=="rydberg")
u = Ry;
else if(su=="hartree")
u = Ha;
else if(su=="kilojoule_per_mole")
u = kJ_mol;
else if(su=="kelvin")
u = K;
else
APP_ABORT("units::energy_unit\n invalid energy unit: "+su+"\n valid options are: J/joule, eV/electron_volt, Ry/rydberg, Ha/hartree, kJ/mol/kilo_joule_per_mole, K/kelvin");
return u;
}
std::vector<T> AdiosCheckpointInput::retrieveVector(const std::string& var_name)
{
/*
Retrieve one of the buffers that we have read from the file system.
*/
void* buff_to_return;
int buff_size;
bool buff_found = false;
for (int i = 0; i < read_queue.size(); i++)
{
if (read_queue[i] == var_name)
{
buff_found = true;
buff_to_return = buffers[i];
buff_size = sizes[i];
//delete this value from the queues
buffers.erase(buffers.begin() + i);
sizes.erase(sizes.begin() + i);
read_queue.erase(read_queue.begin() + i);
break;
}
}
if (!buff_found)
{
qmcplusplus::app_error() << "Checkpoint file does not contain: " << var_name << std::endl;
APP_ABORT("qmcapp");
return ;
}
T* raw_buff = static_cast<T*>(buff_to_return);
vector<T> vec_buff(raw_buff, raw_buff + buff_size);
//free some memory
free(raw_buff);
return vec_buff;
}
units pressure_unit(const string& su)
{
units u;
if(su=="Pa")
u = Pa;
else if(su=="bar")
u = bar;
else if(su=="Mbar")
u = Mbar;
else if(su=="GPa")
u = GPa;
else if(su=="atm")
u = atm;
else if(su=="pascal")
u = Pa;
else if(su=="megabar")
u = Mbar;
else if(su=="gigapascal")
u = GPa;
else if(su=="atmosphere")
u = atm;
else
APP_ABORT("units::pressure_unit\n invalid pressure unit: "+su+"\n valid options are: Pa/pascal, bar/bar, Mbar/megabar, GPa/gigapascal, atm/atmosphere");
return u;
}
units distance_unit(const string& su)
{
units u;
if(su=="m")
u = m;
else if(su=="A")
u = A;
else if(su=="B")
u = B;
else if(su=="nm")
u = nm;
else if(su=="pm")
u = pm;
else if(su=="fm")
u = fm;
else if(su=="meter")
u = m;
else if(su=="angstrom")
u = A;
else if(su=="bohr")
u = B;
else if(su=="nanometer")
u = nm;
else if(su=="picometer")
u = pm;
else if(su=="femtometer")
u = fm;
else
APP_ABORT("units::distance_unit\n invalid distance unit: "+su+"\n valid options are: m/meter, A/angstrom, B/bohr, nm/nanometer, pm/picometer, fm/femtometer");
return u;
}
units time_unit(const string& su)
{
units u;
if(su=="s")
u = s;
else if(su=="ms")
u = ms;
else if(su=="ns")
u = ns;
else if(su=="ps")
u = ps;
else if(su=="fs")
u = fs;
else if(su=="second")
u = s;
else if(su=="millisecond")
u = ms;
else if(su=="nanosecond")
u = ns;
else if(su=="picosecond")
u = ps;
else if(su=="femtosecond")
u = fs;
else
APP_ABORT("units::time_unit\n invalid time unit: "+su+"\n valid options are: s/second, ms/millisecond, ns/nanosecond, ps/picosecond, fs/femtosecond");
return u;
}
units mass_unit(const string& su)
{
units u;
if(su=="kg")
u = kg;
else if(su=="me")
u = me;
else if(su=="mp")
u = mp;
else if(su=="amu")
u = amu;
else if(su=="Da")
u = Da;
else if(su=="kilogram")
u = kg;
else if(su=="electron_mass")
u = me;
else if(su=="proton_mass")
u = mp;
else if(su=="atomic_mass_unit")
u = amu;
else if(su=="dalton")
u = Da;
else
APP_ABORT("units::mass_unit\n invalid mass unit: "+su+"\n valid options are: kg/kilogram, me/electron_mass, mp/proton_mass, amu/atomic_mass_unit, Da/dalton");
return u;
}
Array_Descriptor_Type *Array_Descriptor_Type::Get_Descriptor_From_Cache ( const Internal_Index & I , const Internal_Index & J )
{
Array_Descriptor_Type *Return_Descriptor = NULL;
// 1D descriptor cache!
// Store descriptor in chain of lists (Data_Base, Access_Base, Length)
if (Descriptor_Dimension == 2 && Constant_Data_Base && Constant_Unit_Stride)
{
int Data_Base_Key = Data_Base[0] % DATA_BASE_2D_HASH_TABLE_LENGTH;
int Access_Base_I_Key = I.Base % ACCESS_BASE_2D_HASH_TABLE_LENGTH;
int Access_Base_J_Key = J.Base % ACCESS_BASE_2D_HASH_TABLE_LENGTH;
int Access_Bound_I_Key = I.Bound % ACCESS_BOUND_2D_HASH_TABLE_LENGTH;
int Access_Bound_J_Key = J.Bound % ACCESS_BOUND_2D_HASH_TABLE_LENGTH;
int Size_I_Key = Size[0] % SIZE_2D_HASH_TABLE_LENGTH;
int Size_J_Key = Size[1] % SIZE_2D_HASH_TABLE_LENGTH;
if ( (Descriptor_2D_Cache != NULL) &&
( (*Descriptor_2D_Cache)[Data_Base_Key] != NULL) &&
( (*(*Descriptor_2D_Cache)[Data_Base_Key])[Access_Base_I_Key ][Access_Base_J_Key ] != NULL) &&
( (*(*(*Descriptor_2D_Cache)[Data_Base_Key])[Access_Base_I_Key][Access_Base_J_Key])
[Access_Bound_I_Key][Access_Bound_J_Key] != NULL) &&
( (*(*(*(*Descriptor_2D_Cache)[Data_Base_Key])[Access_Base_I_Key ][Access_Base_J_Key ])
[Access_Bound_I_Key][Access_Bound_J_Key])
[Size_I_Key ][Size_J_Key ] != NULL) )
{
Return_Descriptor = (*(*(*(*Descriptor_2D_Cache)[Data_Base_Key])[Access_Base_I_Key][Access_Base_J_Key])
[Access_Bound_I_Key][Access_Bound_J_Key])[Size_I_Key][Size_J_Key];
// Since only constant stride and constant data base info goes into the cache
// we can skip checking for these constant values when we get descriptors from the cache!
if ( (Return_Descriptor->Bound[0] != I.Bound) || (Return_Descriptor->Size[0] != Size[0]) ||
(Return_Descriptor->Data_Base[0] != Data_Base[0]) || (Return_Descriptor->Base[0] != I.Base) )
{
bool Found = FALSE;
Return_Descriptor = Return_Descriptor->Next_Cache_Link;
while (Return_Descriptor != NULL && !Found)
{
if ( (Return_Descriptor->Bound[0] == I.Bound) &&
(Return_Descriptor->Size[0] == Size[0]) &&
(Return_Descriptor->Data_Base[0] == Data_Base[0]) &&
(Return_Descriptor->Base[0] == I.Base) )
{
Found = TRUE;
}
else
{
Return_Descriptor = Return_Descriptor->Next_Cache_Link;
}
}
}
}
}
printf ("Line commented out so constructor could be inlined! \n");
APP_ABORT();
// if (Return_Descriptor == NULL)
// Return_Descriptor = new Array_Descriptor_Type ( *this , I );
return Return_Descriptor;
}
/** move was accepted, update the real container
*/
void AGPDeterminant::acceptMove(ParticleSet& P, int iat)
{
PhaseValue += evaluatePhase(curRatio);
LogValue +=std::log(std::abs(curRatio));
//CurrentDet *= curRatio;
if(UpdateMode == ORB_PBYP_RATIO)
{
APP_ABORT("Incomplete AGPDeterminant::acceptMove Turn on useDrift " );
if(iat<Nup)
InverseUpdateByRow(psiM,psiU,workV1,workV2,iat,curRatio);
else
InverseUpdateByColumn(psiM,psiD,workV1,workV2,iat-Nup,curRatio);
psiM_temp=psiM;
//psiM = psiM_temp;
}
else
{
psiM = psiM_temp;
myG = myG_temp;
myL = myL_temp;
//std::copy(GeminalBasis->dy(0),GeminalBasis->dy(0)+BasisSize,dY[iat]);
//std::copy(GeminalBasis->d2y(0),GeminalBasis->d2y(0)+BasisSize,d2Y[iat]);
std::copy(GeminalBasis->dPhi.begin(),GeminalBasis->dPhi.end(),dY[iat]);//@@
std::copy(GeminalBasis->d2Phi.begin(),GeminalBasis->d2Phi.end(),d2Y[iat]);//@@
}
curRatio=1.0;
}
void
ZeroVarianceForce::resetTargetParticleSet(ParticleSet& P)
{
int tid=P.addTable(Ions);
if(tid != myTableIndex)
APP_ABORT("ZeroVarianceForce::resetTargetParticleSet found inconsistent table index");
}
DiracDeterminantBase::ValueType DiracDeterminantBase::logRatio(ParticleSet& P, int iat,
ParticleSet::ParticleGradient_t& dG,
ParticleSet::ParticleLaplacian_t& dL) {
APP_ABORT(" logRatio is not allowed");
//THIS SHOULD NOT BE CALLED
ValueType r=ratio(P,iat,dG,dL);
return LogValue = evaluateLogAndPhase(r,PhaseValue);
}
void ParticleSet::convert2UnitInBox(const ParticlePos_t& pin, ParticlePos_t& pout)
{
APP_ABORT("Do implement ParticleSet::convert2UnitInBox");
for(int i=0; i<pin.size(); ++i)
{
//MinimumImageBConds<RealType,DIM>::apply(Lattice.G,pin[i]);
}
}
SPOSetBasePtr FermionBase::getSPO(const string& aname)
{
spo_set_type::iterator sit=mySPOSet.find(aname);
if(sit == mySPOSet.end())
{
APP_ABORT("FermionBase::getSPO failed. Missing SPOSet with " + aname);
}
return (*sit).second;
}
void CoulombPBCAB::resetTargetParticleSet(ParticleSet& P)
{
int tid=P.addTable(PtclA);
if(tid != myTableIndex)
{
APP_ABORT("CoulombPBCAB::resetTargetParticleSet found inconsistent table index");
}
AB->resetTargetParticleSet(P);
}
RNDiracDeterminantBase::GradType
RNDiracDeterminantBase::evalGradSource
(ParticleSet& P, ParticleSet& source,int iat,
TinyVector<ParticleSet::ParticleGradient_t, OHMMS_DIM> &grad_grad,
TinyVector<ParticleSet::ParticleLaplacian_t,OHMMS_DIM> &lapl_grad)
{
APP_ABORT("What?! released node and forces?");
return GradType();
}
units count_unit(const string& su)
{
units u;
if(su=="mol")
u = mol;
else if(su=="mole")
u = mol;
else
APP_ABORT("units::count_unit\n invalid count unit: "+su+"\n valid options are: mol");
return u;
}
///add a new SPOSet to the list of determinants
void FermionBase::addSPO(const string& aname, SPOSetBase* sposet)
{
if (mySPOSet.find(aname) == mySPOSet.end())
{
mySPOSet[aname] = sposet;
sposet->objectName = aname;
}
else
{
APP_ABORT(" FermionBase::addSPO(sposet,aname) cannot reuse the " + aname );
}
}
Array_Descriptor_Type *Array_Descriptor_Type::Get_Descriptor_From_Cache (
const Array_Descriptor_Type & X )
{
Array_Descriptor_Type *Return_Descriptor = NULL;
printf ("SORRY NO IMPLEMENTED, Descriptor caching not implemented yet! \n");
APP_ABORT();
if (Return_Descriptor == NULL)
Return_Descriptor = new Array_Descriptor_Type (X);
return Return_Descriptor;
}
MCWalkerConfiguration* ParticleSetPool::getWalkerSet(const string& pname)
{
ParticleSet* mc=0;
if(myPool.size() ==1)
mc=(*myPool.begin()).second;
else
mc=getParticleSet(pname);
if(mc ==0)
{
APP_ABORT("ParticleSePool::getWalkerSet missing "+ pname);
}
return dynamic_cast<MCWalkerConfiguration*>(mc);
}
units force_unit(const string& su)
{
units u;
if(su=="N")
u = N;
else if(su=="pN")
u = pN;
else if(su=="newton")
u = N;
else if(su=="piconewton")
u = pN;
else
APP_ABORT("units::force_unit\n invalid force unit: "+su+"\n valid options are: N/newton, pN/piconewton");
return u;
}
units charge_unit(const string& su)
{
units u;
if(su=="C")
u = C;
else if(su=="e")
u = e;
else if(su=="coulomb")
u = C;
else if(su=="proton_charge")
u = e;
else
APP_ABORT("units::charge_unit\n invalid charge unit: "+su+"\n valid options are: C/coulomb, e/proton_charge");
return u;
}
CoulombPBCAATemp::Return_t
CoulombPBCAATemp::evaluatePbyP(ParticleSet& P, int active)
{
if(is_active)
{
const std::vector<DistanceTableData::TempDistType> &temp(P.DistTables[0]->Temp);
Return_t z=0.5*Zat[active];
Return_t sr=0;
const Return_t* restrict sr_ptr=SR2[active];
for(int iat=0; iat<NumCenters; ++iat,++sr_ptr)
{
if(iat==active)
dSR[active]=0.0;
else
sr+=dSR[iat]=(z*Zat[iat]*temp[iat].rinv1*rVs->splint(temp[iat].r1)- (*sr_ptr));
}
#if defined(USE_REAL_STRUCT_FACTOR)
APP_ABORT("CoulombPBCAATemp::evaluatePbyP");
#else
const StructFact& PtclRhoK(*(P.SK));
const ComplexType* restrict eikr_new=PtclRhoK.eikr_temp.data();
const ComplexType* restrict eikr_old=PtclRhoK.eikr[active];
ComplexType* restrict d_ptr=del_eikr.data();
for(int k=0; k<del_eikr.size(); ++k)
*d_ptr++ = (*eikr_new++ - *eikr_old++);
int spec2=SpeciesID[active];
for(int spec1=0; spec1<NumSpecies; ++spec1)
{
Return_t zz=z*Zspec[spec1];
sr += zz*AA->evaluate(PtclRhoK.KLists.kshell,PtclRhoK.rhok[spec1],del_eikr.data());
}
sr+= z*z*AA->evaluate(PtclRhoK.KLists.kshell,del_eikr.data(),del_eikr.data());
//// const StructFact& PtclRhoK(*(PtclRef->SK));
//const StructFact& PtclRhoK(*(P.SK));
//const ComplexType* restrict eikr_new=PtclRhoK.eikr_temp.data();
//const ComplexType* restrict eikr_old=PtclRhoK.eikr[active];
//ComplexType* restrict d_ptr=del_eikr.data();
//for(int k=0; k<del_eikr.size(); ++k) *d_ptr++ = (*eikr_new++ - *eikr_old++);
//for(int iat=0;iat<NumCenters; ++iat)
//{
// if(iat!=active)
// sr += z*Zat[iat]*AA->evaluate(PtclRhoK.KLists.kshell, PtclRhoK.eikr[iat],del_eikr.data());
//}
#endif
return NewValue=Value+2.0*sr;
}
else
return Value;
void
KContainer::UpdateKLists(ParticleLayout_t& lattice, RealType kc, bool useSphere)
{
kcutoff = kc;
kcut2 = kc*kc;
if(kcutoff <= 0.0)
{
APP_ABORT(" Illegal cutoff for KContainer");
}
FindApproxMMax(lattice);
BuildKLists(lattice,useSphere);
app_log() << " KContainer initialised with cutoff " << kcutoff << endl;
app_log() << " # of K-shell = " << kshell.size() << endl;
app_log() << " # of K points = " << kpts.size() << endl;
}
void TrialWaveFunction::evaluateDerivRatios(VirtualParticleSet& VP, const opt_variables_type& optvars,
vector<RealType>& ratios, Matrix<RealType>& dratio)
{
#if defined(QMC_COMPLEX)
APP_ABORT("TrialWaveFunction::evaluateDerivRatios not available for complex wavefunctions");
#else
std::fill(ratios.begin(),ratios.end(),1.0);
vector<ValueType> t(ratios.size());
for (int i=0; i<Z.size(); ++i)
{
Z[i]->evaluateDerivRatios(VP,optvars,t,dratio);
for (int j=0; j<ratios.size(); ++j)
ratios[j]*=t[j];
}
#endif
}
/** update the particle attribute by the proposed move
*@param iat the particle index
*
*When the activePtcl is equal to iat, overwrite the position and update the
*content of the distance tables.
*/
void ParticleSet::acceptMove(Index_t iat)
{
if (iat == activePtcl)
{
//Update position + distance-table
for (int i=0; i< DistTables.size(); i++)
{
DistTables[i]->update(iat);
}
//Do not change SK: 2007-05-18
if (SK && SK->DoUpdate)
SK->acceptMove(iat);
}
else
{
ostringstream o;
o << " Illegal acceptMove " << iat << " != " << activePtcl;
APP_ABORT(o.str());
}
}
// void
// ParticleSet::registerData(Walker_t& awalker, PooledData<RealType>& buf) {
// R = awalker.R;
//#if defined(PACK_DISTANCETABLES)
// for(int i=0; i< DistTables.size(); i++)
// {
// DistTables[i]->evaluate(*this);
// DistTables[i]->registerData(buf);
// }
// if(SK)
// {
// SK->UpdateAllPart();
// SK->registerData(buf);
// }
//#else
// for(int i=0; i< DistTables.size(); i++) DistTables[i]->evaluate(*this);
// if(SK) SK->UpdateAllPart();
//#endif
// }
//
// void
// ParticleSet::registerData(PooledData<RealType>& buf) {
//#if defined(PACK_DISTANCETABLES)
// for(int i=0; i< DistTables.size(); i++)
// {
// DistTables[i]->evaluate(*this);
// DistTables[i]->registerData(buf);
// }
// if(SK)
// {
// SK->UpdateAllPart();
// SK->registerData(buf);
// }
//#else
// for(int i=0; i< DistTables.size(); i++) DistTables[i]->evaluate(*this);
// if(SK) SK->UpdateAllPart();
//#endif
// }
//
// void
// ParticleSet::updateBuffer(Walker_t& awalker, PooledData<RealType>& buf) {
// R = awalker.R;
//#if defined(PACK_DISTANCETABLES)
// for(int i=0; i< DistTables.size(); i++)
// {
// DistTables[i]->evaluate(*this);
// DistTables[i]->updateBuffer(buf);
// }
// if(SK)
// {
// SK->UpdateAllPart();
// SK->updateBuffer(buf);
// }
//#else
// for(int i=0; i< DistTables.size(); i++) DistTables[i]->evaluate(*this);
// if(SK) SK->UpdateAllPart();
//#endif
// }
//
// void
// ParticleSet::updateBuffer(PooledData<RealType>& buf) {
//#if defined(PACK_DISTANCETABLES)
// for(int i=0; i< DistTables.size(); i++)
// {
// DistTables[i]->evaluate(*this);
// DistTables[i]->updateBuffer(buf);
// }
// if(SK)
// {
// SK->UpdateAllPart();
// SK->updateBuffer(buf);
// }
//#else
// //for(int i=0; i< DistTables.size(); i++) DistTables[i]->evaluate(*this);
// if(SK) SK->UpdateAllPart();
//#endif
// }
//
// void
// ParticleSet::copyToBuffer(PooledData<RealType>& buf) {
//#if defined(PACK_DISTANCETABLES)
// for(int i=0; i< DistTables.size(); i++) DistTables[i]->copyToBuffer(buf);
// //Do not change SK: 2007-05-18
// //if(SK) SK->copyToBuffer(buf);
// if(SK)
// {//need to calculate the Sk with the current position
// if(!SK->DoUpdate) SK->UpdateAllPart();
// SK->copyToBuffer(buf);
// }
//#else
// if(SK && !SK->DoUpdate) SK->UpdateAllPart();
//#endif
// }
//
// void
// ParticleSet::copyFromBuffer(PooledData<RealType>& buf)
// {
//#if defined(PACK_DISTANCETABLES)
// for(int i=0; i< DistTables.size(); i++) DistTables[i]->copyFromBuffer(buf);
// if(SK) SK->copyFromBuffer(buf);
//#else
// for(int i=0; i< DistTables.size(); i++) DistTables[i]->evaluate(*this);
// if(SK) SK->UpdateAllPart();
//#endif
// }
//
void ParticleSet::initPropertyList()
{
PropertyList.clear();
//Need to add the default Properties according to the enumeration
PropertyList.add("LogPsi");
PropertyList.add("SignPsi");
PropertyList.add("UmbrellaWeight");
PropertyList.add("R2Accepted");
PropertyList.add("R2Proposed");
PropertyList.add("DriftScale");
PropertyList.add("AltEnergy");
PropertyList.add("LocalEnergy");
PropertyList.add("LocalPotential");
if (PropertyList.size() != NUMPROPERTIES)
{
app_error() << "The number of default properties for walkers is not consistent." << endl;
app_error() << "NUMPROPERTIES " << NUMPROPERTIES << " size of PropertyList " << PropertyList.size() << endl;
APP_ABORT("ParticleSet::initPropertyList");
}
}
void AdiosCheckpointInput::getVector(const std::string& var_name, vector<T>& buffer)
{
ADIOS_VARINFO* adios_inq = adios_inq_var(adios_file_handle, var_name.c_str());
//Check to make sure the T is the same size as the data type on the disk
if (adios_type_size(adios_inq->type, NULL) != sizeof(T))
{
qmcplusplus::app_error() << "Data type does not match data type found in file: " << std::endl;
APP_ABORT("qmcapp");
return ;
}
uint64_t total_size = 1;
for (int i = 0; i < adios_inq->ndim; i++)
total_size *= adios_inq->dims[i];
//make sure we have enough space to copy all the data from the file
buffer.reserve(total_size);
//schedule the read
adios_schedule_read(adios_file_handle, sel, var_name.c_str(), 0, 1, &(buffer[0]));
//perform the read
adios_perform_reads(adios_file_handle, 1);
//Don't need the information about the variable anymore
adios_free_varinfo(adios_inq);
}
CoulombPBCAB::Return_t
CoulombPBCAB::evaluatePbyP(ParticleSet& P, int active)
{
#if defined(USE_REAL_STRUCT_FACTOR)
APP_ABORT("CoulombPBCAB::evaluatePbyP(ParticleSet& P, int active)");
#else
const std::vector<DistanceTableData::TempDistType> &temp(P.DistTables[myTableIndex]->Temp);
RealType q=Qat[active];
SRtmp=0.0;
for(int iat=0; iat<NptclA; ++iat)
{
SRtmp+=Zat[iat]*q*temp[iat].rinv1*Vat[iat]->splint(temp[iat].r1);
}
LRtmp=0.0;
const StructFact& RhoKA(*(PtclA.SK));
//const StructFact& RhoKB(*(PtclB->SK));
const StructFact& RhoKB(*(P.SK));
for(int i=0; i<NumSpeciesA; i++)
LRtmp+=Zspec[i]*q*AB->evaluate(RhoKA.KLists.kshell, RhoKA.rhok[i],RhoKB.eikr_temp.data());
#endif
return NewValue=Value+(SRtmp-SRpart[active])+(LRtmp-LRpart[active]);
//return NewValue=Value+(SRtmp-SRpart[active]);
}