void
MPC::compute_g_G(double &g_0, vector<double> &g_G, int N)
{
double L = PtclRef->Lattice.WignerSeitzRadius;
double Linv = 1.0/L;
double Linv3 = Linv*Linv*Linv;
// create an FFTW plan
Array<complex<double>,3> rBox(N,N,N);
Array<complex<double>,3> GBox(N,N,N);
// app_log() << "Doing " << N << " x " << N << " x " << N << " FFT.\n";
//create BC handler
DTD_BConds<double,3,SUPERCELL_BULK> mybc(PtclRef->Lattice);
// Fill the real-space array with f(r)
double Ninv = 1.0/(double)N;
TinyVector<double,3> u, r;
for (int ix=0; ix<N; ix++)
{
u[0] = Ninv*ix;
for (int iy=0; iy<N; iy++)
{
u[1] = Ninv*iy;
for (int iz=0; iz<N; iz++)
{
u[2] = Ninv*iz;
r = PtclRef->Lattice.toCart (u);
//DTD_BConds<double,3,SUPERCELL_BULK>::apply (PtclRef->Lattice, r);
//double rmag = std::sqrt(dot(r,r));
double rmag = std::sqrt(mybc.apply_bc(r));
if (rmag < L)
rBox(ix,iy,iz) = -0.5*rmag*rmag*Linv3 + 1.5*Linv;
else
rBox(ix,iy,iz) = 1.0/rmag;
}
}
}
fftw_plan fft = fftw_plan_dft_3d
(N, N, N, (fftw_complex*)rBox.data(),
(fftw_complex*) GBox.data(), 1, FFTW_ESTIMATE);
fftw_execute (fft);
fftw_destroy_plan (fft);
// Now, copy data into output, and add on analytic part
double norm = Ninv*Ninv*Ninv;
int numG = Gints.size();
for (int iG=0; iG < numG; iG++)
{
TinyVector<int,OHMMS_DIM> gint = Gints[iG];
for (int j=0; j<OHMMS_DIM; j++)
gint[j] = (gint[j] + N)%N;
g_G[iG] = norm * real(GBox(gint[0], gint[1], gint[2]));
}
g_0 = norm * real(GBox(0,0,0));
}
void GUI::Manager::draw()
{
for (std::vector<Widget*>::iterator it = _widget.begin(); it != _widget.end(); it++)
{
(*it)->draw (GBox(), res);
}
}
GUI::Input* GUI::Manager::getInput (ALLEGRO_EVENT& ev, ALLEGRO_EVENT_QUEUE* eq)
{
for (std::vector<Widget*>::iterator it = _widget.begin(); it != _widget.end(); it++)
{
Input* in = (*it)->getInput (GBox(), res, ev, eq);
if (in)
{
if (in->valid())
{
return in;
}
else
{
delete in;
in = NULL;
}
}
}
return NULL;
}
void
MPC::init_spline()
{
Array<complex<double>,3> rBox(SplineDim[0], SplineDim[1], SplineDim[2]),
GBox(SplineDim[0], SplineDim[1], SplineDim[2]);
Array<double,3> splineData(SplineDim[0], SplineDim[1], SplineDim[2]);
GBox = complex<double>();
Vconst = 0.0;
// Now fill in elements of GBox
double vol = PtclRef->Lattice.Volume;
double volInv = 1.0/vol;
for (int iG=0; iG < Gvecs.size(); iG++)
{
TinyVector<int,OHMMS_DIM> gint = Gints[iG];
PosType G = Gvecs[iG];
double G2 = dot(G,G);
TinyVector<int,OHMMS_DIM> index;
for (int j=0; j<OHMMS_DIM; j++)
index[j] = (gint[j] + SplineDim[j]) % SplineDim[j];
if (!(index[0]==0 && index[1]==0 && index[2]==0))
{
GBox(index[0], index[1], index[2]) = vol *
Rho_G[iG] * (4.0*M_PI*volInv/G2 - f_G[iG]);
Vconst -= 0.5 * vol * vol * norm(Rho_G[iG])
* (4.0*M_PI*volInv/G2 - f_G[iG]);
}
}
// G=0 component calculated seperately
GBox(0,0,0) = -vol * f_0 * Rho_G[0];
Vconst += 0.5 * vol * vol * f_0 * norm(Rho_G[0]);
app_log() << " Constant potential = " << Vconst << endl;
fftw_plan fft = fftw_plan_dft_3d
(SplineDim[0], SplineDim[1], SplineDim[2], (fftw_complex*)GBox.data(),
(fftw_complex*) rBox.data(), -1, FFTW_ESTIMATE);
fftw_execute (fft);
fftw_destroy_plan (fft);
for (int i0=0; i0<SplineDim[0]; i0++)
for (int i1=0; i1<SplineDim[1]; i1++)
for (int i2=0; i2<SplineDim[2]; i2++)
splineData(i0, i1, i2) = real(rBox(i0,i1,i2));
BCtype_d bc0, bc1, bc2;
Ugrid grid0, grid1, grid2;
grid0.start=0.0;
grid0.end=1.0;
grid0.num = SplineDim[0];
grid1.start=0.0;
grid1.end=1.0;
grid1.num = SplineDim[1];
grid2.start=0.0;
grid2.end=1.0;
grid2.num = SplineDim[2];
bc0.lCode = bc0.rCode = PERIODIC;
bc1.lCode = bc1.rCode = PERIODIC;
bc2.lCode = bc2.rCode = PERIODIC;
VlongSpline = create_UBspline_3d_d (grid0, grid1, grid2, bc0, bc1, bc2,
splineData.data());
// grid0.num = PtclRef->Density_r.size(0);
// grid1.num = PtclRef->Density_r.size(1);
// grid2.num = PtclRef->Density_r.size(2);
// DensitySpline = create_UBspline_3d_d (grid0, grid1, grid2, bc0, bc1, bc2,
// PtclRef->Density_r.data());
}
