void TopoFace::load_points() {
Iterator i;
float *x = new float[npts()];
float *y = new float[npts()];
int counter = 0;
first(i);
TopoEdge* first_edge = edge(elem(i));
TopoEdge* curr_edge = first_edge;
int numedges = number();
int edgei = 0;
do {
const float *xptr = curr_edge->xpoints();
const float *yptr = curr_edge->ypoints();
int edge_npts = curr_edge->npts();
if (clockwise(curr_edge)) {
for (int j=0; j<edge_npts; j++) {
x[counter] = xptr[j];
y[counter] = yptr[j];
counter++;
}
} else {
for (int j=edge_npts-1; j>=0; j--) {
x[counter] = xptr[j];
y[counter] = yptr[j];
counter++;
}
}
const TopoNode* next_node = clockwise(curr_edge) ? curr_edge->end_node() : curr_edge->start_node();
curr_edge = next_node->next_edge(curr_edge, this);
edgei++;
} while (curr_edge && curr_edge != first_edge && edgei < numedges);
insert_pointers(npts(), x, y, nil, true);
}
FFillPolygonObj* TopoFace::polygon() {
int npt = npts();
float* xp = (float*)xpoints();
float* yp = (float*)ypoints();
FFillPolygonObj* poly = new FFillPolygonObj(xp, yp, npt);
return poly;
}
double TopoFace::area() {
int i,j;
double area = 0;
int N = npts();
const float* x = xpoints();
const float* y = ypoints();
for (i=0;i<N;i++) {
j = (i + 1) % N;
area += x[i] * y[j];
area -= y[i] * x[j];
}
area /= 2;
return(area < 0 ? -area : area);
}
/** create a SlaterDeterminant
* @param cur xmlnode containing \<slaterdeterminant\>
* @return a SlaterDeterminant
*
* @warning MultiSlaterDeterminant is not working yet.
*/
SPOSetBase*
SplineSetBuilder::createSPOSet(xmlNodePtr cur)
{
string hrefname("NONE");
int norb(0);
int degeneracy(1);
OhmmsAttributeSet aAttrib;
aAttrib.add(norb,"orbitals");
aAttrib.add(degeneracy,"degeneracy");
aAttrib.add(hrefname,"href");
aAttrib.put(cur);
if(norb ==0)
{
app_error() << "SplineSetBuilder::createSPOSet failed. Check the attribte orbitals." << endl;
return 0;
}
app_log() << " Degeneracy = " << degeneracy << endl;
std::vector<int> npts(3);
npts[0]=GridXYZ->nX;
npts[1]=GridXYZ->nY;
npts[2]=GridXYZ->nZ;
std::vector<RealType> inData(npts[0]*npts[1]*npts[2]);
SPOSetType* psi= new SPOSetType(norb);
vector<int> occSet(norb);
for(int i=0; i<norb; i++)
occSet[i]=i;
cur=cur->children;
while(cur != NULL)
{
string cname((const char*)(cur->name));
if(cname == "occupation")
{
string occ_mode("ground");
const xmlChar* o=xmlGetProp(cur,(const xmlChar*)"mode");
if(o!= NULL)
occ_mode = (const char*)o;
//Do nothing if mode == ground
if(occ_mode == "excited")
{
vector<int> occ_in, occRemoved;
putContent(occ_in,cur);
for(int k=0; k<occ_in.size(); k++)
{
if(occ_in[k]<0)
occRemoved.push_back(-occ_in[k]-1);
}
int kpopd=0;
for(int k=0; k<occ_in.size(); k++)
{
if(occ_in[k]>0)
occSet[occRemoved[kpopd++]]=occ_in[k]-1;
}
}
hid_t h_file = H5Fopen(hrefname.c_str(),H5F_ACC_RDWR,H5P_DEFAULT);
const xmlChar* h5path = xmlGetProp(cur,(const xmlChar*)"h5path");
string hroot("/eigenstates_3/twist_0");
if(h5path != NULL)
hroot=(const char*)h5path;
char wfname[128],wfshortname[16];
for(int iorb=0; iorb<norb; iorb++)
{
sprintf(wfname,"%s/band_%d/eigenvector",hroot.c_str(),occSet[iorb]/degeneracy);
sprintf(wfshortname,"b%d",occSet[iorb]/degeneracy);
SPOType* neworb=0;
map<string,SPOType*>::iterator it(NumericalOrbitals.find(wfshortname));
if(it == NumericalOrbitals.end())
{
neworb=new SPOType(GridXYZ);
HDFAttribIO<std::vector<RealType> > dummy(inData,npts);
dummy.read(h_file,wfname);
//neworb->reset(inData.begin(), inData.end(), targetPtcl.Lattice.BoxBConds[0]);
neworb->reset(inData.begin(), inData.end(), targetPtcl.Lattice.SuperCellEnum);
NumericalOrbitals[wfshortname]=neworb;
app_log() << " Reading spline function " << wfname << endl;
}
else
{
neworb = (*it).second;
app_log() << " Reusing spline function " << wfname << endl;
}
psi->add(neworb);
}
H5Fclose(h_file);
}
cur=cur->next;
}
SPOType* aorb=(*NumericalOrbitals.begin()).second;
string fname("spline3d.vti");
std::ofstream dfile(fname.c_str());
dfile.setf(ios::scientific, ios::floatfield);
dfile.setf(ios::left,ios::adjustfield);
dfile.precision(10);
dfile << "<?xml version=\"1.0\"?>" << endl;
dfile << "<VTKFile type=\"ImageData\" version=\"0.1\">" << endl;
dfile << " <ImageData WholeExtent=\"0 " << npts[0]-2 << " 0 " << npts[1]-2 << " 0 " << npts[2]-2
<< "\" Origin=\"0 0 0\" Spacing=\"1 1 1\">"<< endl;
dfile << " <Piece Extent=\"0 " << npts[0]-2 << " 0 " << npts[1]-2 << " 0 " << npts[2]-2 << "\">" << endl;
dfile << " <PointData Scalars=\"wfs\">" << endl;
dfile << " <DataArray type=\"Float32\" Name=\"wfs\">" << endl;
int ng=0;
GradType grad;
ValueType lap;
for(int ix=0; ix<npts[0]-1; ix++)
{
double x(GridXYZ->gridX->operator()(ix));
for(int iy=0; iy<npts[1]-1; iy++)
{
double y(GridXYZ->gridY->operator()(iy));
for(int iz=0; iz<npts[2]-1; iz++, ng++)
{
PosType p(x,y,GridXYZ->gridZ->operator()(iz));
//aorb.setgrid(p);
//Timing with the ofstream is not correct.
//Uncomment the line below and comment out the next two line.
//double t=aorb.evaluate(p,grad,lap);
dfile << setw(20) << aorb->evaluate(p,grad,lap);
if(ng%5 == 4)
dfile << endl;
}
}
}
dfile << " </DataArray>" << endl;
dfile << " </PointData>" << endl;
dfile << " </Piece>" << endl;
dfile << " </ImageData>" << endl;
dfile << "</VTKFile>" << endl;
abort();
return psi;
}
int main(int argc, char** argv) {
double ri = 0.0;
double rf = 1.0;
std::vector<int> npts(3);
npts[0]=51;npts[1]=51;npts[2]=51;
double xcut=0.23;
double ycut=0.67;
const int nk0=1;
const int nk1=1;
const int nk2=1;
//Create one-dimensional grids for three orthogonal directions
typedef LinearGrid<double> GridType;
GridType gridX, gridY, gridZ;
gridX.set(ri,rf,npts[0]);
gridY.set(ri,rf,npts[1]);
gridZ.set(ri,rf,npts[2]);
//Create an analytic function for assignment
ComboFunc infunc;
infunc.push_back(0.5,new TestFunc(1,1,1));
//infunc.push_back(0.3,new TestFunc(1,1,2));
//infunc.push_back(0.1,new TestFunc(1,2,1));
//infunc.push_back(0.01,new TestFunc(2,1,1));
//infunc.push_back(0.01,new TestFunc(2,2,1));
//infunc.push_back(0.001,new TestFunc(2,1,2));
//infunc.push_back(0.001,new TestFunc(2,2,2));
//infunc.push_back(0.001,new TestFunc(5,5,5));
//infunc.push_back(-0.3,new TestFunc(7,2,3));
//infunc.push_back(0.01,new TestFunc(7,7,7));
//infunc.push_back(0.001,new TestFunc(5,5,5));
//Write to an array
std::vector<double> inData(npts[0]*npts[1]*npts[2]);
std::vector<double>::iterator it(inData.begin());
Pooma::Clock timer;
timer.start();
//Assign the values
for(int ix=0; ix<npts[0]; ix++) {
double x(gridX(ix));
for(int iy=0; iy<npts[1]; iy++) {
double y(gridY(iy));
for(int iz=0; iz<npts[2]; iz++) {
(*it)=infunc.f(x,y,gridZ(iz));++it;
}
}
}
timer.stop();
cout << "Time to evaluate " << timer.cpu_time() << endl;
//Test TriCubicSplineT function
//Create XYZCubicGrid
XYZCubicGrid<double> grid3(&gridX,&gridY,&gridZ);
//Create a TriCubicSpline with PBC: have to think more about fixed-boundary conditions
TriCubicSplineT<double> aorb(&grid3);
//Reset the coefficients
aorb.reset(inData.begin(), inData.end());
double lap,val;
TinyVector<double,3> grad;
//aorb.reset();
//Write for vtk ImageData
string fname("spline3d.vti");
std::ofstream dfile(fname.c_str());
dfile.setf(ios::scientific, ios::floatfield);
dfile.setf(ios::left,ios::adjustfield);
dfile.precision(10);
dfile << "<?xml version=\"1.0\"?>" << endl;
dfile << "<VTKFile type=\"ImageData\" version=\"0.1\">" << endl;
dfile << " <ImageData WholeExtent=\"0 " << npts[0]-2 << " 0 " << npts[1]-2 << " 0 " << npts[2]-2
<< "\" Origin=\"0 0 0\" Spacing=\"1 1 1\">"<< endl;
dfile << " <Piece Extent=\"0 " << npts[0]-2 << " 0 " << npts[1]-2 << " 0 " << npts[2]-2 << "\">" << endl;
dfile << " <PointData Scalars=\"wfs\">" << endl;
dfile << " <DataArray type=\"Float32\" Name=\"wfs\">" << endl;
timer.start();
int ng=0;
for(int ix=0; ix<npts[0]-1; ix++) {
double x(gridX(ix));
for(int iy=0; iy<npts[1]-1; iy++) {
double y(gridY(iy));
for(int iz=0; iz<npts[2]-1; iz++, ng++) {
TinyVector<double,3> p(x,y,gridZ(iz));
//aorb.setgrid(p);
//Timing with the ofstream is not correct.
//Uncomment the line below and comment out the next two line.
//double t=aorb.evaluate(p,grad,lap);
dfile << setw(20) << aorb.evaluate(p,grad,lap);
if(ng%5 == 4) dfile << endl;
}
}
}
timer.stop();
cout << "Time to evaluate with spline " << timer.cpu_time() << endl;
dfile << " </DataArray>" << endl;
dfile << " </PointData>" << endl;
dfile << " </Piece>" << endl;
dfile << " </ImageData>" << endl;
dfile << "</VTKFile>" << endl;
hid_t h_file = H5Fcreate("spline3d.h5",H5F_ACC_TRUNC,H5P_DEFAULT,H5P_DEFAULT);
HDFAttribIO<std::vector<double> > dump(inData,npts);
dump.write(h_file,"orb0000");
HDFAttribIO<TriCubicSplineT<double> > dump1(aorb);
dump1.write(h_file,"spline0000");
H5Fclose(h_file);
//double lap;
//TinyVector<double,3> grad;
//for(int k=0; k<nptY-1; k++) {
// //TinyVector<double,3> p(xcut,ycut,gridZ(k)+0.11*gridZ.dr(k));
// TinyVector<double,3> p(xcut,gridY(k)+0.11*gridY.dr(k),ycut);
// aorb.setgrid(p);
// double y=aorb.evaluate(p,grad,lap);
// dfile << setw(30) << p[1] << setw(30) << infunc.f(p) << setw(30) << y << setw(30) << infunc.d2f(p) << setw(30) << lap << endl;
//}
return 0;
}
