void EinsplineSetBuilder::ReadBands_ESHDF(int spin, EinsplineSetExtended<double>* orbitalSet)
{
update_token(__FILE__,__LINE__,"ReadBands_ESHDF:double");
ReportEngine PRE("EinsplineSetBuilder","ReadBands_ESHDF(EinsplineSetExtended<double>*");
vector<AtomicOrbital<double> > realOrbs(AtomicOrbitals.size());
for (int iat=0; iat<realOrbs.size(); iat++)
{
AtomicOrbital<complex<double> > &corb (AtomicOrbitals[iat]);
realOrbs[iat].set_pos (corb.Pos);
realOrbs[iat].set_lmax (corb.lMax);
realOrbs[iat].set_cutoff (corb.CutoffRadius);
realOrbs[iat].set_spline (corb.SplineRadius, corb.SplinePoints);
realOrbs[iat].set_polynomial (corb.PolyRadius, corb.PolyOrder);
realOrbs[iat].Lattice = corb.Lattice;
}
bool root = myComm->rank()==0;
// bcast other stuff
myComm->bcast (NumDistinctOrbitals);
myComm->bcast (NumValenceOrbs);
myComm->bcast (NumCoreOrbs);
int N = NumDistinctOrbitals;
orbitalSet->kPoints.resize(N);
orbitalSet->MakeTwoCopies.resize(N);
orbitalSet->StorageValueVector.resize(N);
orbitalSet->BlendValueVector.resize(N);
orbitalSet->StorageLaplVector.resize(N);
orbitalSet->BlendLaplVector.resize(N);
orbitalSet->StorageGradVector.resize(N);
orbitalSet->BlendGradVector.resize(N);
orbitalSet->StorageHessVector.resize(N);
orbitalSet->StorageGradHessVector.resize(N);
orbitalSet->phase.resize(N);
orbitalSet->eikr.resize(N);
orbitalSet->NumValenceOrbs = NumValenceOrbs;
orbitalSet->NumCoreOrbs = NumCoreOrbs;
orbitalSet->FirstOrderSplines.resize(IonPos.size());
// Read in k-points
int numOrbs = orbitalSet->getOrbitalSetSize();
int num = 0;
vector<BandInfo>& SortBands(*FullBands[spin]);
if (root)
{
for (int iorb=0; iorb<N; iorb++)
{
int ti = SortBands[iorb].TwistIndex;
PosType twist = TwistAngles[ti];
orbitalSet->kPoints[iorb] = orbitalSet->PrimLattice.k_cart(twist);
orbitalSet->MakeTwoCopies[iorb] =
(num < (numOrbs-1)) && SortBands[iorb].MakeTwoCopies;
num += orbitalSet->MakeTwoCopies[iorb] ? 2 : 1;
}
PosType twist0 = TwistAngles[SortBands[0].TwistIndex];
for (int i=0; i<OHMMS_DIM; i++)
if (std::fabs(std::fabs(twist0[i]) - 0.5) < 1.0e-8)
orbitalSet->HalfG[i] = 1;
else
orbitalSet->HalfG[i] = 0;
EinsplineSetBuilder::RotateBands_ESHDF(spin, orbitalSet);
}
myComm->bcast(orbitalSet->kPoints);
myComm->bcast(orbitalSet->MakeTwoCopies);
myComm->bcast(orbitalSet->HalfG);
// First, check to see if we have already read this in
H5OrbSet set(H5FileName, spin, N);
bool havePsir=!ReadGvectors_ESHDF();
app_log() << "MeshSize = (" << MeshSize[0] << ", "
<< MeshSize[1] << ", " << MeshSize[2] << ")\n";
//int nx, ny, nz, bi, ti;
int nx, ny, nz;
nx=MeshSize[0];
ny=MeshSize[1];
nz=MeshSize[2];
Ugrid x_grid, y_grid, z_grid;
BCtype_d xBC, yBC, zBC;
if (orbitalSet->HalfG[0])
{
xBC.lCode = ANTIPERIODIC;
xBC.rCode = ANTIPERIODIC;
}
else
{
xBC.lCode = PERIODIC;
xBC.rCode = PERIODIC;
}
if (orbitalSet->HalfG[1])
{
yBC.lCode = ANTIPERIODIC;
yBC.rCode = ANTIPERIODIC;
}
else
{
yBC.lCode = PERIODIC;
yBC.rCode = PERIODIC;
}
if (orbitalSet->HalfG[2])
{
zBC.lCode = ANTIPERIODIC;
zBC.rCode = ANTIPERIODIC;
}
else
{
zBC.lCode = PERIODIC;
zBC.rCode = PERIODIC;
}
x_grid.start = 0.0;
x_grid.end = 1.0;
x_grid.num = nx;
y_grid.start = 0.0;
y_grid.end = 1.0;
y_grid.num = ny;
z_grid.start = 0.0;
z_grid.end = 1.0;
z_grid.num = nz;
// Create the multiUBspline object
orbitalSet->MultiSpline =
create_multi_UBspline_3d_d (x_grid, y_grid, z_grid, xBC, yBC, zBC, NumValenceOrbs);
if (HaveOrbDerivs)
{
orbitalSet->FirstOrderSplines.resize(IonPos.size());
for (int ion=0; ion<IonPos.size(); ion++)
for (int dir=0; dir<OHMMS_DIM; dir++)
orbitalSet->FirstOrderSplines[ion][dir] =
create_multi_UBspline_3d_d (x_grid, y_grid, z_grid, xBC, yBC, zBC, NumValenceOrbs);
}
//////////////////////////////////////
// Create the MuffinTin APW splines //
//////////////////////////////////////
orbitalSet->MuffinTins.resize(NumMuffinTins);
for (int tin=0; tin<NumMuffinTins; tin++)
{
orbitalSet->MuffinTins[tin].Atom = tin;
orbitalSet->MuffinTins[tin].set_center (MT_centers[tin]);
orbitalSet->MuffinTins[tin].set_lattice(Lattice);
orbitalSet->MuffinTins[tin].init_APW
(MT_APW_rgrids[tin], MT_APW_lmax[tin],
NumValenceOrbs);
}
for (int iat=0; iat<realOrbs.size(); iat++)
{
realOrbs[iat].set_num_bands(NumValenceOrbs);
realOrbs[iat].allocate();
}
int isComplex;
if (root)
{
HDFAttribIO<int> h_isComplex(isComplex);
h_isComplex.read(H5FileID, "/electrons/psi_r_is_complex");
}
myComm->bcast(isComplex);
bool isCore = bcastSortBands(spin,N,root);
if(isCore)
{
APP_ABORT("Core states not supported by ES-HDF yet.");
}
//this is common
Array<double,3> splineData(nx,ny,nz);
if(havePsir)
{
if(isComplex)
{
app_log() << " Reading complex psi_r and convert to real" << endl;
Array<complex<double>,3> rawData;
for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
{
int ti=SortBands[iorb].TwistIndex;
if(root)
{
ostringstream path;
path << "/electrons/kpoint_" << SortBands[iorb].TwistIndex
<< "/spin_" << spin << "/state_" << SortBands[iorb].BandIndex << "/psi_r";
HDFAttribIO<Array<complex<double>,3> > h_splineData(rawData);
h_splineData.read(H5FileID, path.str().c_str());
}
myComm->bcast(rawData);
//multiply twist factor and project on the real
fix_phase_c2r(rawData,splineData,TwistAngles[ti]);
set_multi_UBspline_3d_d (orbitalSet->MultiSpline, ival, splineData.data());
}
}
else
{
app_log() << " Reading real psi_r" << endl;
for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
{
if(root)
{
ostringstream path;
path << "/electrons/kpoint_" << SortBands[iorb].TwistIndex
<< "/spin_" << spin << "/state_" << SortBands[iorb].BandIndex << "/psi_r";
HDFAttribIO<Array<double,3> > h_splineData(splineData);
h_splineData.read(H5FileID, path.str().c_str());
}
myComm->bcast(splineData);
set_multi_UBspline_3d_d (orbitalSet->MultiSpline, ival, splineData.data());
}
}
}
else
{
Array<ComplexType,3> FFTbox;
FFTbox.resize(MeshSize[0], MeshSize[1], MeshSize[2]);
fftw_plan FFTplan = fftw_plan_dft_3d
(MeshSize[0], MeshSize[1], MeshSize[2],
reinterpret_cast<fftw_complex*>(FFTbox.data()),
reinterpret_cast<fftw_complex*>(FFTbox.data()),
+1, FFTW_ESTIMATE);
for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
{
Vector<complex<double> > cG;
int ncg=0;
int ti=SortBands[iorb].TwistIndex;
if(root)
{
ostringstream path;
path << "/electrons/kpoint_" << SortBands[iorb].TwistIndex
<< "/spin_" << spin << "/state_" << SortBands[iorb].BandIndex << "/psi_g";
HDFAttribIO<Vector<complex<double> > > h_cG(cG);
h_cG.read (H5FileID, path.str().c_str());
ncg=cG.size();
}
myComm->bcast(ncg);
if(ncg != Gvecs[0].size())
{
APP_ABORT("Failed : ncg != Gvecs[0].size()");
}
if(!root)
cG.resize(ncg);
myComm->bcast(cG);
unpack4fftw(cG,Gvecs[0],MeshSize,FFTbox);
fftw_execute (FFTplan);
fix_phase_rotate_c2r(FFTbox,splineData,TwistAngles[ti]);
set_multi_UBspline_3d_d (orbitalSet->MultiSpline, ival, splineData.data());
}
fftw_destroy_plan(FFTplan);
}
for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
{
// Read atomic orbital information
for (int iat=0; iat<realOrbs.size(); iat++)
{
app_log() << "Reading orbital " << iat << " for band " << ival << endl;
AtomicOrbital<double> &orb = realOrbs[iat];
//AtomicOrbital<complex<double> > &orb = realOrbs[iat];
Array<complex<double>,2> radial_spline(orb.SplinePoints,orb.Numlm),
poly_coefs(orb.PolyOrder+1,orb.Numlm);
int ti = SortBands[iorb].TwistIndex;
if (root)
{
int bi = SortBands[iorb].BandIndex;
ostringstream path;
path << "/electrons/kpoint_" << ti << "/spin_" << spin << "/state_" << bi << "/";
ostringstream spline_path, poly_path;
spline_path << path.str() << "radial_spline_" << iat;
poly_path << path.str() << "poly_coefs_" << iat;
HDFAttribIO<Array<complex<double>,2> > h_radial_spline(radial_spline);
HDFAttribIO<Array<complex<double>,2> > h_poly_coefs(poly_coefs);
h_radial_spline.read(H5FileID, spline_path.str().c_str());
h_poly_coefs.read (H5FileID, poly_path.str().c_str());
}
myComm->bcast(radial_spline);
myComm->bcast(poly_coefs);
realOrbs[iat].set_band (ival, radial_spline, poly_coefs, TwistAngles[ti]);
}
}
for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
{
// Now read muffin tin data
for (int tin=0; tin<NumMuffinTins; tin++)
{
// app_log() << "Reading data for muffin tin " << tin << endl;
PosType twist, k;
int lmax = MT_APW_lmax[tin];
int numYlm = (lmax+1)*(lmax+1);
Array<complex<double>,2>
u_lm_r(numYlm, MT_APW_num_radial_points[tin]);
Array<complex<double>,1> du_lm_dr (numYlm);
int ti = SortBands[iorb].TwistIndex;
if (root)
{
int bi = SortBands[iorb].BandIndex;
twist = TwistAngles[ti];
k = orbitalSet->PrimLattice.k_cart(twist);
string uName = MuffinTinPath (ti, bi,tin) + "u_lm_r";
string duName = MuffinTinPath (ti, bi,tin) + "du_lm_dr";
HDFAttribIO<Array<complex<double>,2> > h_u_lm_r(u_lm_r);
HDFAttribIO<Array<complex<double>,1> > h_du_lm_dr(du_lm_dr);
h_u_lm_r.read(H5FileID, uName.c_str());
h_du_lm_dr.read(H5FileID, duName.c_str());
}
myComm->bcast(u_lm_r);
myComm->bcast(du_lm_dr);
myComm->bcast(k);
double Z = (double)IonTypes(tin);
OrbitalSet->MuffinTins[tin].set_APW (ival, k, u_lm_r, du_lm_dr, Z);
}
}
//FIX HaveOrbDerivs after debugging
// // Now read orbital derivatives if we have them
// if (HaveOrbDerivs) {
// for (int ion=0; ion<IonPos.size(); ion++)
// for (int dim=0; dim<OHMMS_DIM; dim++) {
// if (root) {
// int ti = SortBands[iorb].TwistIndex;
// int bi = SortBands[iorb].BandIndex;
//
// app_log() << "Reading orbital derivative for ion " << ion
// << " dim " << dim << " spin " << spin << " band "
// << bi << " kpoint " << ti << endl;
// ostringstream path;
// path << "/electrons/kpoint_" << ti << "/spin_" << spin << "/state_" << bi << "/"
// << "dpsi_" << ion << "_" << dim << "_r";
// string psirName = path.str();
// if (isComplex) {
// HDFAttribIO<Array<complex<double>,3> > h_rawData(rawData);
// h_rawData.read(H5FileID, psirName.c_str());
// if ((rawData.size(0) != nx) ||
// (rawData.size(1) != ny) ||
// (rawData.size(2) != nz)) {
// fprintf (stderr, "Error in EinsplineSetBuilder::ReadBands.\n");
// fprintf (stderr, "Extended orbitals should all have the same dimensions\n");
// abort();
// }
//#pragma omp parallel for
// for (int ix=0; ix<nx; ix++) {
// PosType ru;
// ru[0] = (RealType)ix / (RealType)nx;
// for (int iy=0; iy<ny; iy++) {
// ru[1] = (RealType)iy / (RealType)ny;
// for (int iz=0; iz<nz; iz++) {
// ru[2] = (RealType)iz / (RealType)nz;
// double phi = -2.0*M_PI*dot (ru, TwistAngles[ti]);
// double s, c;
// sincos(phi, &s, &c);
// complex<double> phase(c,s);
// complex<double> z = phase*rawData(ix,iy,iz);
// splineData(ix,iy,iz) = z.real();
// }
// }
// }
// }
// else {
// HDFAttribIO<Array<double,3> > h_splineData(splineData);
// h_splineData.read(H5FileID, psirName.c_str());
// if ((splineData.size(0) != nx) ||
// (splineData.size(1) != ny) ||
// (splineData.size(2) != nz)) {
// fprintf (stderr, "Error in EinsplineSetBuilder::ReadBands.\n");
// fprintf (stderr, "Extended orbitals should all have the same dimensions\n");
// abort();
// }
// }
// }
// myComm->bcast(splineData);
// set_multi_UBspline_3d_d
// (orbitalSet->FirstOrderSplines[ion][dim], ival, splineData.data());
// }
// }
//
//
//
orbitalSet->AtomicOrbitals = realOrbs;
for (int i=0; i<orbitalSet->AtomicOrbitals.size(); i++)
orbitalSet->AtomicOrbitals[i].registerTimers();
//ExtendedMap_d[set] = orbitalSet->MultiSpline;
}
SPOSetBase*
EinsplineSetBuilder::createSPOSet(xmlNodePtr cur)
{
//use 2 bohr as the default when truncated orbitals are used based on the extend of the ions
BufferLayer=2.0;
OhmmsAttributeSet attribs;
int numOrbs = 0;
qafm=0;
int sortBands(1);
string sourceName;
string spo_prec("double");
string truncate("no");
#if defined(QMC_CUDA)
string useGPU="yes";
#else
string useGPU="no";
#endif
attribs.add (H5FileName, "href");
attribs.add (TileFactor, "tile");
attribs.add (sortBands, "sort");
attribs.add (qafm, "afmshift");
attribs.add (TileMatrix, "tilematrix");
attribs.add (TwistNum, "twistnum");
attribs.add (givenTwist, "twist");
attribs.add (sourceName, "source");
attribs.add (MeshFactor, "meshfactor");
attribs.add (useGPU, "gpu");
attribs.add (spo_prec, "precision");
attribs.add (truncate, "truncate");
attribs.add (BufferLayer, "buffer");
attribs.put (XMLRoot);
attribs.add (numOrbs, "size");
attribs.add (numOrbs, "norbs");
attribs.put (cur);
///////////////////////////////////////////////
// Read occupation information from XML file //
///////////////////////////////////////////////
cur = cur->children;
int spinSet = -1;
vector<int> Occ_Old(0,0);
Occ.resize(0,0);
bool NewOcc(false);
while (cur != NULL)
{
string cname((const char*)(cur->name));
if(cname == "occupation")
{
string occ_mode("ground");
occ_format="energy";
particle_hole_pairs=0;
OhmmsAttributeSet oAttrib;
oAttrib.add(occ_mode,"mode");
oAttrib.add(spinSet,"spindataset");
oAttrib.add(occ_format,"format");
oAttrib.add(particle_hole_pairs,"pairs");
oAttrib.put(cur);
if(occ_mode == "excited")
{
putContent(Occ,cur);
}
else
if(occ_mode != "ground")
{
app_error() << "Only ground state occupation currently supported "
<< "in EinsplineSetBuilder.\n";
APP_ABORT("EinsplineSetBuilder::createSPOSet");
}
}
cur = cur->next;
}
if (Occ != Occ_Old)
{
NewOcc=true;
Occ_Old = Occ;
}
else
NewOcc=false;
#if defined(QMC_CUDA)
app_log() << "\t QMC_CUDA=1 Overwriting the precision of the einspline storage on the host.\n";
spo_prec="double"; //overwrite
#endif
H5OrbSet aset(H5FileName, spinSet, numOrbs);
std::map<H5OrbSet,SPOSetBase*,H5OrbSet>::iterator iter;
iter = SPOSetMap.find (aset);
if ((iter != SPOSetMap.end() ) && (!NewOcc) && (qafm==0))
{
qafm=0;
app_log() << "SPOSet parameters match in EinsplineSetBuilder: "
<< "cloning EinsplineSet object.\n";
return iter->second->makeClone();
}
// The tiling can be set by a simple vector, (e.g. 2x2x2), or by a
// full 3x3 matrix of integers. If the tilematrix was not set in
// the input file...
bool matrixNotSet = true;
for (int i=0; i<3; i++)
for (int j=0; j<3; j++)
matrixNotSet = matrixNotSet && (TileMatrix(i,j) == 0);
// then set the matrix to what may have been specified in the
// tiling vector
if (matrixNotSet)
for (int i=0; i<3; i++)
for (int j=0; j<3; j++)
TileMatrix(i,j) = (i==j) ? TileFactor(i) : 0;
if (myComm->rank() == 0)
fprintf (stderr, " [ %2d %2d %2d\n %2d %2d %2d\n %2d %2d %2d ]\n",
TileMatrix(0,0), TileMatrix(0,1), TileMatrix(0,2),
TileMatrix(1,0), TileMatrix(1,1), TileMatrix(1,2),
TileMatrix(2,0), TileMatrix(2,1), TileMatrix(2,2));
if (numOrbs == 0)
{
app_error() << "You must specify the number of orbitals in the input file.\n";
APP_ABORT("EinsplineSetBuilder::createSPOSet");
}
else
app_log() << " Reading " << numOrbs << " orbitals from HDF5 file.\n";
Timer mytimer;
mytimer.restart();
/////////////////////////////////////////////////////////////////
// Read the basic orbital information, without reading all the //
// orbitals themselves. //
/////////////////////////////////////////////////////////////////
if (myComm->rank() == 0)
if (!ReadOrbitalInfo())
{
app_error() << "Error reading orbital info from HDF5 file. Aborting.\n";
APP_ABORT("EinsplineSetBuilder::createSPOSet");
}
app_log() << "TIMER EinsplineSetBuilder::ReadOrbitalInfo " << mytimer.elapsed() << endl;
myComm->barrier();
mytimer.restart();
BroadcastOrbitalInfo();
app_log() << "TIMER EinsplineSetBuilder::BroadcastOrbitalInfo " << mytimer.elapsed() << endl;
app_log().flush();
///////////////////////////////////////////////////////////////////
// Now, analyze the k-point mesh to figure out the what k-points //
// are needed //
///////////////////////////////////////////////////////////////////
PrimCell.set(Lattice);
SuperCell.set(SuperLattice);
for (int iat=0; iat<AtomicOrbitals.size(); iat++)
AtomicOrbitals[iat].Lattice = Lattice;
// Copy supercell into the ParticleSets
// app_log() << "Overwriting XML lattice with that from the ESHDF file.\n";
// PtclPoolType::iterator piter;
// for(piter = ParticleSets.begin(); piter != ParticleSets.end(); piter++)
// piter->second->Lattice.copy(SuperCell);
AnalyzeTwists2();
//////////////////////////////////
// Create the OrbitalSet object
//////////////////////////////////
if (HaveLocalizedOrbs)
OrbitalSet = new EinsplineSetLocal;
#ifdef QMC_CUDA
else
if (AtomicOrbitals.size() > 0)
{
if (UseRealOrbitals)
OrbitalSet = new EinsplineSetHybrid<double>;
else
OrbitalSet = new EinsplineSetHybrid<complex<double> >;
}
#endif
else
{
if (UseRealOrbitals)
OrbitalSet = new EinsplineSetExtended<double>;
else
OrbitalSet = new EinsplineSetExtended<complex<double> >;
}
//set the internal parameters
setTiling(OrbitalSet,numOrbs);
if (HaveLocalizedOrbs)
{
EinsplineSetLocal *restrict orbitalSet =
dynamic_cast<EinsplineSetLocal*>(OrbitalSet);
#pragma omp critical(read_einspline_orbs)
{
if ((spinSet == LastSpinSet) && (numOrbs <= NumOrbitalsRead) && (!NewOcc) )
CopyBands(numOrbs);
else
{
// Now, figure out occupation for the bands and read them
OccupyBands(spinSet, sortBands);
ReadBands (spinSet, orbitalSet);
}
}
// Now, store what we have read
LastOrbitalSet = OrbitalSet;
LastSpinSet = spinSet;
NumOrbitalsRead = numOrbs;
}
else // Otherwise, use EinsplineSetExtended
{
mytimer.restart();
bool use_single= (spo_prec == "single" || spo_prec == "float");
if (UseRealOrbitals)
{
OccupyBands(spinSet, sortBands);
//check if a matching BsplineReaderBase exists
BsplineReaderBase* spline_reader=0;
//if(TargetPtcl.Lattice.SuperCellEnum != SUPERCELL_BULK && truncate=="yes")
if(truncate=="yes")
{
if(use_single)
{
if(TargetPtcl.Lattice.SuperCellEnum == SUPERCELL_OPEN)
spline_reader= new SplineMixedAdoptorReader<SplineOpenAdoptor<float,double,3> >(this);
else
if(TargetPtcl.Lattice.SuperCellEnum == SUPERCELL_SLAB)
spline_reader= new SplineMixedAdoptorReader<SplineMixedAdoptor<float,double,3> >(this);
else
spline_reader= new SplineAdoptorReader<SplineR2RAdoptor<float,double,3> >(this);
}
else
{
if(TargetPtcl.Lattice.SuperCellEnum == SUPERCELL_OPEN)
spline_reader= new SplineMixedAdoptorReader<SplineOpenAdoptor<double,double,3> >(this);
else
if(TargetPtcl.Lattice.SuperCellEnum == SUPERCELL_SLAB)
spline_reader= new SplineMixedAdoptorReader<SplineMixedAdoptor<double,double,3> >(this);
else
spline_reader= new SplineAdoptorReader<SplineR2RAdoptor<double,double,3> >(this);
}
}
else
{
if(use_single)
spline_reader= new SplineAdoptorReader<SplineR2RAdoptor<float,double,3> >(this);
}
if(spline_reader)
{
HasCoreOrbs=bcastSortBands(NumDistinctOrbitals,myComm->rank()==0);
SPOSetBase* bspline_zd=spline_reader->create_spline_set(spinSet,OrbitalSet);
delete spline_reader;
if(bspline_zd)
SPOSetMap[aset] = bspline_zd;
return bspline_zd;
}
else
{
app_log() << ">>>> Creating EinsplineSetExtended<double> <<<< " << endl;
EinsplineSetExtended<double> *restrict orbitalSet =
dynamic_cast<EinsplineSetExtended<double>* > (OrbitalSet);
if (Format == ESHDF)
ReadBands_ESHDF(spinSet,orbitalSet);
else
ReadBands(spinSet, orbitalSet);
}
}
else
{
OccupyBands(spinSet, sortBands);
BsplineReaderBase* spline_reader=0;
if(truncate == "yes")
{
app_log() << " Truncated orbitals with multiple kpoints are not supported yet!" << endl;
}
if(use_single)
{
#if defined(QMC_COMPLEX)
spline_reader= new SplineAdoptorReader<SplineC2CPackedAdoptor<float,double,3> >(this);
#else
spline_reader= new SplineAdoptorReader<SplineC2RPackedAdoptor<float,double,3> >(this);
#endif
}
if(spline_reader)
{
RotateBands_ESHDF(spinSet, dynamic_cast<EinsplineSetExtended<complex<double> >*>(OrbitalSet));
HasCoreOrbs=bcastSortBands(NumDistinctOrbitals,myComm->rank()==0);
SPOSetBase* bspline_zd=spline_reader->create_spline_set(spinSet,OrbitalSet);
delete spline_reader;
if(bspline_zd)
SPOSetMap[aset] = bspline_zd;
return bspline_zd;
}
else
{
EinsplineSetExtended<complex<double> > *restrict orbitalSet =
dynamic_cast<EinsplineSetExtended<complex<double> >*>(OrbitalSet);
if (Format == ESHDF)
ReadBands_ESHDF(spinSet,orbitalSet);
else
ReadBands(spinSet, orbitalSet);
}
}
app_log() << "TIMER EinsplineSetBuilder::ReadBands " << mytimer.elapsed() << endl;
}
#ifndef QMC_COMPLEX
if (myComm->rank()==0 && OrbitalSet->MuffinTins.size() > 0)
{
FILE *fout = fopen ("TestMuffins.dat", "w");
Vector<double> phi(numOrbs), lapl(numOrbs);
Vector<PosType> grad(numOrbs);
ParticleSet P;
P.R.resize(6);
for (int i=0; i<P.R.size(); i++)
P.R[i] = PosType (0.0, 0.0, 0.0);
PosType N = 0.25*PrimCell.a(0) + 0.25*PrimCell.a(1) + 0.25*PrimCell.a(2);
for (double x=-1.0; x<=1.0; x+=0.0000500113412)
{
// for (double x=-0.003; x<=0.003; x+=0.0000011329343481381) {
P.R[0] = x * (PrimCell.a(0) + 0.914*PrimCell.a(1) +
0.781413*PrimCell.a(2));
double r = std::sqrt(dot(P.R[0], P.R[0]));
double rN = std::sqrt(dot(P.R[0]-N, P.R[0]-N));
OrbitalSet->evaluate(P, 0, phi, grad, lapl);
// OrbitalSet->evaluate(P, 0, phi);
fprintf (fout, "%1.12e ", r*x/std::fabs(x));
for (int j=0; j<numOrbs; j++)
{
double gmag = std::sqrt(dot(grad[j],grad[j]));
fprintf (fout, "%16.12e ",
/*phi[j]*phi[j]**/(-5.0/r -0.5*lapl[j]/phi[j]));
// double E = -5.0/r -0.5*lapl[j]/phi[j];
fprintf (fout, "%16.12e ", phi[j]);
fprintf (fout, "%16.12e ", gmag);
}
fprintf (fout, "\n");
}
fclose(fout);
}
#endif
SPOSetMap[aset] = OrbitalSet;
if (sourceName.size() && (ParticleSets.find(sourceName) == ParticleSets.end()))
{
app_log() << " EinsplineSetBuilder creates a ParticleSet " << sourceName << endl;
ParticleSet* ions=new ParticleSet;
ions->Lattice=TargetPtcl.Lattice;
ESHDFIonsParser ap(*ions,H5FileID,myComm);
ap.put(XMLRoot);
ap.expand(TileMatrix);
ions->setName(sourceName);
ParticleSets[sourceName]=ions;
//overwrite the lattice and assign random
if(TargetPtcl.Lattice.SuperCellEnum)
{
TargetPtcl.Lattice=ions->Lattice;
makeUniformRandom(TargetPtcl.R);
TargetPtcl.R.setUnit(PosUnit::LatticeUnit);
TargetPtcl.convert2Cart(TargetPtcl.R);
TargetPtcl.createSK();
}
}
#ifdef QMC_CUDA
if (useGPU == "yes" || useGPU == "1")
{
app_log() << "Initializing GPU data structures.\n";
OrbitalSet->initGPU();
}
#endif
return OrbitalSet;
}
void EinsplineSetBuilder::ReadBands_ESHDF(int spin, EinsplineSetExtended<complex<double > >* orbitalSet)
{
update_token(__FILE__,__LINE__,"ReadBands_ESHDF:complex");
ReportEngine PRE("EinsplineSetBuilder","ReadBands_ESHDF(EinsplineSetExtended<complex<double > >*");
Timer c_prep, c_unpack,c_fft, c_phase, c_spline, c_newphase, c_h5, c_init;
double t_prep=0.0, t_unpack=0.0, t_fft=0.0, t_phase=0.0, t_spline=0.0, t_newphase=0.0, t_h5=0.0, t_init=0.0;
c_prep.restart();
bool root = myComm->rank()==0;
vector<BandInfo>& SortBands(*FullBands[spin]);
// bcast other stuff
myComm->bcast (NumDistinctOrbitals);
myComm->bcast (NumValenceOrbs);
myComm->bcast (NumCoreOrbs);
int N = NumDistinctOrbitals;
orbitalSet->kPoints.resize(N);
orbitalSet->MakeTwoCopies.resize(N);
orbitalSet->StorageValueVector.resize(N);
orbitalSet->BlendValueVector.resize(N);
orbitalSet->StorageLaplVector.resize(N);
orbitalSet->BlendLaplVector.resize(N);
orbitalSet->StorageGradVector.resize(N);
orbitalSet->BlendGradVector.resize(N);
orbitalSet->StorageHessVector.resize(N);
orbitalSet->StorageGradHessVector.resize(N);
orbitalSet->phase.resize(N);
orbitalSet->eikr.resize(N);
orbitalSet->NumValenceOrbs = NumValenceOrbs;
orbitalSet->NumCoreOrbs = NumCoreOrbs;
// Read in k-points
int numOrbs = orbitalSet->getOrbitalSetSize();
int num = 0;
if (root)
{
for (int iorb=0; iorb<N; iorb++)
{
int ti = SortBands[iorb].TwistIndex;
PosType twist = TwistAngles[ti];
orbitalSet->kPoints[iorb] = orbitalSet->PrimLattice.k_cart(twist);
orbitalSet->MakeTwoCopies[iorb] =
(num < (numOrbs-1)) && SortBands[iorb].MakeTwoCopies;
num += orbitalSet->MakeTwoCopies[iorb] ? 2 : 1;
}
}
myComm->bcast(orbitalSet->kPoints);
myComm->bcast(orbitalSet->MakeTwoCopies);
// First, check to see if we have already read this in
H5OrbSet set(H5FileName, spin, N);
///check mesh or ready for FFT grid
bool havePsig=ReadGvectors_ESHDF();
app_log() << "MeshSize = (" << MeshSize[0] << ", " << MeshSize[1] << ", " << MeshSize[2] << ")\n";
int nx, ny, nz, bi, ti;
nx=MeshSize[0];
ny=MeshSize[1];
nz=MeshSize[2];
Ugrid x_grid, y_grid, z_grid;
BCtype_z xBC, yBC, zBC;
xBC.lCode = PERIODIC;
xBC.rCode = PERIODIC;
yBC.lCode = PERIODIC;
yBC.rCode = PERIODIC;
zBC.lCode = PERIODIC;
zBC.rCode = PERIODIC;
x_grid.start = 0.0;
x_grid.end = 1.0;
x_grid.num = nx;
y_grid.start = 0.0;
y_grid.end = 1.0;
y_grid.num = ny;
z_grid.start = 0.0;
z_grid.end = 1.0;
z_grid.num = nz;
// Create the multiUBspline object
orbitalSet->MultiSpline =
create_multi_UBspline_3d_z (x_grid, y_grid, z_grid, xBC, yBC, zBC, NumValenceOrbs);
//////////////////////////////////////
// Create the MuffinTin APW splines //
//////////////////////////////////////
orbitalSet->MuffinTins.resize(NumMuffinTins);
for (int tin=0; tin<NumMuffinTins; tin++)
{
orbitalSet->MuffinTins[tin].Atom = tin;
orbitalSet->MuffinTins[tin].set_center (MT_centers[tin]);
orbitalSet->MuffinTins[tin].set_lattice(Lattice);
orbitalSet->MuffinTins[tin].init_APW
(MT_APW_rgrids[tin], MT_APW_lmax[tin],
NumValenceOrbs);
}
for (int iat=0; iat<AtomicOrbitals.size(); iat++)
{
AtomicOrbitals[iat].set_num_bands(NumValenceOrbs);
AtomicOrbitals[iat].allocate();
}
int isComplex=1;
if (root)
{
HDFAttribIO<int> h_isComplex(isComplex);
h_isComplex.read(H5FileID, "/electrons/psi_r_is_complex");
}
myComm->bcast(isComplex);
if (!isComplex)
{
APP_ABORT("Expected complex orbitals in ES-HDF file, but found real ones.");
}
EinsplineSetBuilder::RotateBands_ESHDF(spin, orbitalSet);
bool isCore = bcastSortBands(spin,N,root);
if(isCore)
{
APP_ABORT("Core states not supported by ES-HDF yet.");
}
t_prep += c_prep.elapsed();
/** For valence orbitals,
* - extended orbitals either in G or in R
* - localized orbitals
*/
//this can potentially break
Array<ComplexType,3> splineData(nx,ny,nz);
if(havePsig)//perform FFT using FFTW
{
c_init.restart();
Array<ComplexType,3> FFTbox;
FFTbox.resize(MeshSize[0], MeshSize[1], MeshSize[2]);
fftw_plan FFTplan = fftw_plan_dft_3d
(MeshSize[0], MeshSize[1], MeshSize[2],
reinterpret_cast<fftw_complex*>(FFTbox.data()),
reinterpret_cast<fftw_complex*>(FFTbox.data()),
+1, FFTW_ESTIMATE);
Vector<complex<double> > cG(MaxNumGvecs);
//this will be parallelized with OpenMP
for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
{
//Vector<complex<double> > cG;
int ncg=0;
int ti=SortBands[iorb].TwistIndex;
c_h5.restart();
if(root)
{
ostringstream path;
path << "/electrons/kpoint_" << SortBands[iorb].TwistIndex
<< "/spin_" << spin << "/state_" << SortBands[iorb].BandIndex << "/psi_g";
HDFAttribIO<Vector<complex<double> > > h_cG(cG);
h_cG.read (H5FileID, path.str().c_str());
ncg=cG.size();
}
myComm->bcast(ncg);
if(ncg != Gvecs[0].size())
{
APP_ABORT("Failed : ncg != Gvecs[0].size()");
}
if(!root)
cG.resize(ncg);
myComm->bcast(cG);
t_h5 += c_h5.elapsed();
c_unpack.restart();
unpack4fftw(cG,Gvecs[0],MeshSize,FFTbox);
t_unpack+= c_unpack.elapsed();
c_fft.restart();
fftw_execute (FFTplan);
t_fft+= c_fft.elapsed();
c_phase.restart();
fix_phase_rotate_c2c(FFTbox,splineData,TwistAngles[ti]);
t_phase+= c_phase.elapsed();
c_spline.restart();
set_multi_UBspline_3d_z(orbitalSet->MultiSpline, ival, splineData.data());
t_spline+= c_spline.elapsed();
}
fftw_destroy_plan(FFTplan);
t_init+=c_init.elapsed();
}
else
{
//this will be parallelized with OpenMP
for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
{
//check dimension
if(root)
{
ostringstream path;
path << "/electrons/kpoint_" << SortBands[iorb].TwistIndex
<< "/spin_" << spin << "/state_" << SortBands[iorb].BandIndex << "/psi_r";
HDFAttribIO<Array<complex<double>,3> > h_splineData(splineData);
h_splineData.read(H5FileID, path.str().c_str());
}
myComm->bcast(splineData);
set_multi_UBspline_3d_z(orbitalSet->MultiSpline, ival, splineData.data());
}
//return true;
}
app_log() << " READBANDS::PREP = " << t_prep << endl;
app_log() << " READBANDS::H5 = " << t_h5 << endl;
app_log() << " READBANDS::UNPACK = " << t_unpack << endl;
app_log() << " READBANDS::FFT = " << t_fft << endl;
app_log() << " READBANDS::PHASE = " << t_phase << endl;
app_log() << " READBANDS::SPLINE = " << t_spline << endl;
app_log() << " READBANDS::SUM = " << t_init << endl;
//now localized orbitals
for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
{
PosType twist=TwistAngles[SortBands[iorb].TwistIndex];
// Read atomic orbital information
for (int iat=0; iat<AtomicOrbitals.size(); iat++)
{
app_log() << "Reading orbital " << iat << " for band " << ival << endl;
AtomicOrbital<complex<double> > &orb = AtomicOrbitals[iat];
Array<complex<double>,2> radial_spline(orb.SplinePoints,orb.Numlm),
poly_coefs(orb.PolyOrder+1,orb.Numlm);
if (root)
{
int ti = SortBands[iorb].TwistIndex;
int bi = SortBands[iorb].BandIndex;
ostringstream path;
path << "/electrons/kpoint_" << ti << "/spin_" << spin << "/state_" << bi << "/";
AtomicOrbital<complex<double> > &orb = AtomicOrbitals[iat];
ostringstream spline_path, poly_path;
spline_path << path.str() << "radial_spline_" << iat;
poly_path << path.str() << "poly_coefs_" << iat;
HDFAttribIO<Array<complex<double>,2> > h_radial_spline(radial_spline);
HDFAttribIO<Array<complex<double>,2> > h_poly_coefs(poly_coefs);
h_radial_spline.read(H5FileID, spline_path.str().c_str());
h_poly_coefs.read (H5FileID, poly_path.str().c_str());
// cerr << "radial_spline.size = (" << radial_spline.size(0)
// << ", " << radial_spline.size(1) << ")\n";
// cerr << "poly_coefs.size = (" << poly_coefs.size(0)
// << ", " << poly_coefs.size(1) << ")\n";
}
myComm->bcast(radial_spline);
myComm->bcast(poly_coefs);
AtomicOrbitals[iat].set_band (ival, radial_spline, poly_coefs, twist);
}
// Now read muffin tin data
for (int tin=0; tin<NumMuffinTins; tin++)
{
// app_log() << "Reading data for muffin tin " << tin << endl;
PosType twist, k;
int lmax = MT_APW_lmax[tin];
int numYlm = (lmax+1)*(lmax+1);
Array<complex<double>,2>
u_lm_r(numYlm, MT_APW_num_radial_points[tin]);
Array<complex<double>,1> du_lm_dr (numYlm);
if (root)
{
int ti = SortBands[iorb].TwistIndex;
int bi = SortBands[iorb].BandIndex;
twist = TwistAngles[ti];
k = orbitalSet->PrimLattice.k_cart(twist);
string uName = MuffinTinPath (ti, bi,tin) + "u_lm_r";
string duName = MuffinTinPath (ti, bi,tin) + "du_lm_dr";
HDFAttribIO<Array<complex<double>,2> > h_u_lm_r(u_lm_r);
HDFAttribIO<Array<complex<double>,1> > h_du_lm_dr(du_lm_dr);
h_u_lm_r.read(H5FileID, uName.c_str());
h_du_lm_dr.read(H5FileID, duName.c_str());
}
myComm->bcast(u_lm_r);
myComm->bcast(du_lm_dr);
myComm->bcast(k);
double Z = (double)IonTypes(tin);
OrbitalSet->MuffinTins[tin].set_APW (ival, k, u_lm_r, du_lm_dr, Z);
}
}
orbitalSet->AtomicOrbitals = AtomicOrbitals;
for (int i=0; i<orbitalSet->AtomicOrbitals.size(); i++)
orbitalSet->AtomicOrbitals[i].registerTimers();
//ExtendedMap_z[set] = orbitalSet->MultiSpline;
}
