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minor cleanup, calculation of D works for SC

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Oliver Hahn 2019-11-04 00:25:45 +01:00
parent 8048825e02
commit 6d1a3bf7cc
2 changed files with 34 additions and 45 deletions
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16
include/grid_fft.hh
View file

@ -613,15 +613,15 @@ public:
template <typename functional, typename grid1_t, typename grid2_t>
void assign_function_of_grids_kdep(const functional &f, const grid1_t &g1, const grid2_t &g2)
{
assert(g1.size(0) == size(0) && g1.size(1) == size(1)); // && g.size(2) == size(2) );
assert(g2.size(0) == size(0) && g2.size(1) == size(1)); // && g.size(2) == size(2) );
assert(g1.size(0) == size(0) && g1.size(1) == size(1) && g1.size(2) == size(2) );
assert(g2.size(0) == size(0) && g2.size(1) == size(1) && g2.size(2) == size(2) );
#pragma omp parallel for
for (size_t i = 0; i < sizes_[0]; ++i)
for (size_t i = 0; i < size(0); ++i)
{
for (size_t j = 0; j < sizes_[1]; ++j)
for (size_t j = 0; j < size(1); ++j)
{
for (size_t k = 0; k < sizes_[2]; ++k)
for (size_t k = 0; k < size(2); ++k)
{
auto &elem = this->kelem(i, j, k);
const auto &elemg1 = g1.kelem(i, j, k);
@ -683,7 +683,7 @@ public:
void Write_PDF(std::string ofname, int nbins = 1000, double scale = 1.0, double rhomin = 1e-3, double rhomax = 1e3);
void shift_field( const vec3<real_t>& s )
void shift_field( const vec3<real_t>& s, bool transform_back=true )
{
FourierTransformForward();
apply_function_k_dep([&](auto x, auto k) -> ccomplex_t {
@ -694,7 +694,9 @@ public:
#endif
return x * std::exp(ccomplex_t(0.0, shift));
});
FourierTransformBackward();
if( transform_back ){
FourierTransformBackward();
}
}
void zero_DC_mode(void)

63
include/particle_plt.hh
View file

@ -8,6 +8,7 @@
#include <random>
#include <grid_fft.hh>
#include <mat3.hh>
namespace particle{
@ -20,7 +21,7 @@ inline void test_plt( void ){
real_t boxlen = 1.0;
size_t ngrid = 128;
size_t ngrid = 64;
size_t npgrid = 1;
size_t dpg = ngrid/npgrid;
size_t nump = npgrid*npgrid*npgrid;
@ -36,40 +37,26 @@ inline void test_plt( void ){
const real_t dV( std::pow( boxlen/ngrid, 3 ) );
Grid_FFT<real_t> rho({ngrid, ngrid, ngrid}, {boxlen, boxlen, boxlen});
std::vector< vec3<real_t> > gpos ;
auto kronecker = []( int i, int j ) -> real_t { return (i==j)? 1.0 : 0.0; };
auto greensftide_sr = [&]( int mu, int nu, const vec3<real_t>& vR, const vec3<real_t>& vP ) -> real_t {
auto d = vR-vP;
d.x = (d.x>0.5)? d.x-1.0 : (d.x<-0.5)? d.x+1.0 : d.x;
d.y = (d.y>0.5)? d.y-1.0 : (d.y<-0.5)? d.y+1.0 : d.y;
d.z = (d.z>0.5)? d.z-1.0 : (d.z<-0.5)? d.z+1.0 : d.z;
auto r = d.norm();
if( r< 1e-14 ) return 0.0;
real_t val = 0.0;
val -= d[mu]*d[nu]/(r*r) * alpha3/pi3halfs * std::exp(-alpha*alpha*r*r);
val += 1.0/(4.0*M_PI)*(kronecker(mu,nu)/std::pow(r,3) - 3.0 * (d[mu]*d[nu])/std::pow(r,5)) *
(std::erfc(alpha*r) + 2.0*alpha/sqrtpi*std::exp(-alpha*alpha*r*r)*r);
return pweight * val;
};
gpos.reserve(nump);
// sc
for( size_t i=0; i<npgrid; ++i ){
for( size_t j=0; j<npgrid; ++j ){
for( size_t k=0; k<npgrid; ++k ){
rho.relem(i*dpg,j*dpg,k*dpg) = pweight/dV;
gpos.push_back({real_t(i)/npgrid,real_t(j)/npgrid,real_t(k)/npgrid});
}
}
}
rho.zero();
rho.relem(0,0,0) = pweight/dV;
rho.FourierTransformForward();
rho.apply_function_k_dep([&](auto x, auto k) -> ccomplex_t {
real_t kmod = k.norm();
@ -79,11 +66,16 @@ inline void test_plt( void ){
auto evaluate_D = [&]( int mu, int nu, const vec3<real_t>& v ) -> real_t{
real_t sr = 0.0;
for( auto& p : gpos ){
sr += greensftide_sr( mu, nu, v, p);
int N = 3;
for( int i=-N; i<=N; ++i ){
for( int j=-N; j<=N; ++j ){
for( int k=-N; k<=N; ++k ){
if( std::abs(i)+std::abs(j)+std::abs(k) <= N ){
sr += greensftide_sr( mu, nu, v, {real_t(i),real_t(j),real_t(k)} );
}
}
}
}
if( v.norm()<1e-14 ) return 0.0;
return sr;
};
@ -108,21 +100,16 @@ inline void test_plt( void ){
D_yy.relem(i,j,k) = evaluate_D(1,1,p);
D_yz.relem(i,j,k) = evaluate_D(1,2,p);
D_zz.relem(i,j,k) = evaluate_D(2,2,p);
//D = {evaluate_D(0,0,p),evaluate_D(0,1,p),evaluate_D(0,2,p),evaluate_D(1,0,p),evaluate_D(1,1,p),evaluate_D(2,2,p)};
//D.eigen(eval, evec1, evec2, evec3);
//rho.relem(i,j,k) = eval[2];
}
}
}
D_xx.relem(0,0,0) = 0.0;
D_xy.relem(0,0,0) = 0.0;
D_xz.relem(0,0,0) = 0.0;
D_yy.relem(0,0,0) = 0.0;
D_yz.relem(0,0,0) = 0.0;
D_zz.relem(0,0,0) = 0.0;
D_xx.FourierTransformForward();
D_xy.FourierTransformForward();
@ -131,13 +118,13 @@ inline void test_plt( void ){
D_yz.FourierTransformForward();
D_zz.FourierTransformForward();
// std::ofstream ofs("test_ewald.txt");
std::ofstream ofs("test_ewald.txt");
real_t nfac = 1.0/std::pow(real_t(ngrid),1.5);
real_t kNyquist = M_PI/boxlen * ngrid;
#pragma omp parallel for
// #pragma omp parallel for
for( size_t i=0; i<D_xx.size(0); i++ ){
mat3s<real_t> D;
vec3<real_t> eval, evec1, evec2, evec3;
@ -165,14 +152,14 @@ inline void test_plt( void ){
D_xz.kelem(i,j,k) = evec3[1];
D_yz.kelem(i,j,k) = evec3[2];
// ofs << std::setw(16) << kv.norm() / kNyquist
// << std::setw(16) << eval[0] // *nfac + 1.0/3.0
// << std::setw(16) << eval[1] // *nfac + 1.0/3.0
// << std::setw(16) << eval[2] // *nfac + 1.0/3.0
// << std::setw(16) << kv[0]
// << std::setw(16) << kv[1]
// << std::setw(16) << kv[2]
// << std::endl;
ofs << std::setw(16) << kv.norm() / kNyquist
<< std::setw(16) << eval[0]
<< std::setw(16) << eval[1]
<< std::setw(16) << eval[2]
<< std::setw(16) << kv[0]
<< std::setw(16) << kv[1]
<< std::setw(16) << kv[2]
<< std::endl;
}
}
}