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@toxa81
toxa81 committed Jan 27, 2024
1 parent 1968725 commit f975820
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Showing 3 changed files with 40 additions and 42 deletions.
73 changes: 36 additions & 37 deletions apps/tests/test_vector_calculus.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,8 @@ using namespace sirius;

using f_type = double;

int test_vector_calculus(cmd_args const& args__)
int
test_vector_calculus(cmd_args const& args__)
{
/* matrix of reciprocal vectors */
r3::matrix<double> M({{1, 0, 0}, {0, 1, 0}, {0, 0, 1}});
Expand All @@ -32,39 +33,39 @@ int test_vector_calculus(cmd_args const& args__)

/* create SpFFT grid object */
int const maxNumThreads{-1};
spfft::Grid spfft_grid(fft_grid[0], fft_grid[1], fft_grid[2], gvp->zcol_count(),
spl_z.local_size(), spfft_pu, maxNumThreads, mpi::Communicator::world().native(), SPFFT_EXCH_DEFAULT);
spfft::Grid spfft_grid(fft_grid[0], fft_grid[1], fft_grid[2], gvp->zcol_count(), spl_z.local_size(), spfft_pu,
maxNumThreads, mpi::Communicator::world().native(), SPFFT_EXCH_DEFAULT);

//fft::spfft_grid_type<f_type> spfft_grid(fft_grid[0], fft_grid[1], fft_grid[2], gvp->zcol_count(),
// spl_z.local_size(), spfft_pu, maxNumThreads, mpi::Communicator::world().native(), SPFFT_EXCH_DEFAULT);
// fft::spfft_grid_type<f_type> spfft_grid(fft_grid[0], fft_grid[1], fft_grid[2], gvp->zcol_count(),
// spl_z.local_size(), spfft_pu, maxNumThreads, mpi::Communicator::world().native(), SPFFT_EXCH_DEFAULT);

/* transform type: complex to real */
const auto fft_type = SPFFT_TRANS_R2C;

/* G-vector triplets in the FFT storage format */
auto const& gv = gvp->gvec_array();
/* create the FFT transform object */
auto spfft = spfft_grid.create_transform(spfft_pu, fft_type, fft_grid[0], fft_grid[1],
fft_grid[2], spl_z.local_size(), gvp->count(),
SPFFT_INDEX_TRIPLETS, gv.at(memory_t::host));
//fft::spfft_transform_type<f_type> spfft(spfft_grid.create_transform(spfft_pu, fft_type, fft_grid[0], fft_grid[1],
// fft_grid[2], spl_z.local_size(), gvp->count(),
// SPFFT_INDEX_TRIPLETS, gv.at(memory_t::host)));
auto spfft =
spfft_grid.create_transform(spfft_pu, fft_type, fft_grid[0], fft_grid[1], fft_grid[2], spl_z.local_size(),
gvp->count(), SPFFT_INDEX_TRIPLETS, gv.at(memory_t::host));
// fft::spfft_transform_type<f_type> spfft(spfft_grid.create_transform(spfft_pu, fft_type, fft_grid[0], fft_grid[1],
// fft_grid[2], spl_z.local_size(), gvp->count(),
// SPFFT_INDEX_TRIPLETS, gv.at(memory_t::host)));

int num_points = spfft.local_slice_size();

//mdarray<std::complex<double>, 1> fpw({gvp->count()});
//mdarray<std::complex<double>, 1> frg({num_points});
//mdarray<std::complex<double>, 1> gpw({gvp->count()});
//mdarray<std::complex<double>, 1> grg({num_points});
// mdarray<std::complex<double>, 1> fpw({gvp->count()});
// mdarray<std::complex<double>, 1> frg({num_points});
// mdarray<std::complex<double>, 1> gpw({gvp->count()});
// mdarray<std::complex<double>, 1> grg({num_points});

//double* fft_buf = spfft.space_domain_data(SPFFT_PU_HOST);
// double* fft_buf = spfft.space_domain_data(SPFFT_PU_HOST);

//for (int iv = 0; iv < 10; iv++) {
// fpw.zero();
// fpw(iv) = std::complex<double>(1, 0);
// spfft.backward(reinterpret_cast<double const*>(fpw.at(memory_t::host)), SPFFT_PU_HOST);
// fft::spfft_output(spfft, frg.at(memory_t::host));
// for (int iv = 0; iv < 10; iv++) {
// fpw.zero();
// fpw(iv) = std::complex<double>(1, 0);
// spfft.backward(reinterpret_cast<double const*>(fpw.at(memory_t::host)), SPFFT_PU_HOST);
// fft::spfft_output(spfft, frg.at(memory_t::host));

// double* ptr = reinterpret_cast<double*>(frg.at(memory_t::host));
// for (int i = 0; i < 2 * num_points; i++) {
Expand Down Expand Up @@ -96,20 +97,18 @@ int test_vector_calculus(cmd_args const& args__)

//}



for (int iv = 0; iv < 10; iv++) { //gvec.count(); iv++) {
for (int iv = 0; iv < 10; iv++) { // gvec.count(); iv++) {
std::cout << "Gvec: lattice: " << gvec.gvec<index_domain_t::local>(iv)
<<" Cartesian: " << gvec.gvec_cart<index_domain_t::local>(iv)
<< std::endl;
<< " Cartesian: " << gvec.gvec_cart<index_domain_t::local>(iv) << std::endl;

Smooth_periodic_function<f_type> f(spfft, gvp);
Smooth_periodic_function<f_type> g(spfft, gvp);
f.zero();
f.f_pw_local(iv) = std::complex<double>(1, 0);
//for (int ig = 0; ig < 10; ig++) {
// f.f_pw_local(ig) = random<std::complex<double>>() / std::pow(gvec.gvec_len<index_domain_t::local>(ig) + 1, 2);
//}
// for (int ig = 0; ig < 10; ig++) {
// f.f_pw_local(ig) = random<std::complex<double>>() / std::pow(gvec.gvec_len<index_domain_t::local>(ig) +
// 1, 2);
// }
f.fft_transform(1);
if (true) {
std::cout << " testing ∇(∇f) == ∆f identity;";
Expand Down Expand Up @@ -166,7 +165,7 @@ int test_vector_calculus(cmd_args const& args__)
}

auto grad_f_grad_g = dot(grad_f, grad_g);
auto lapl_g = laplacian(g);
auto lapl_g = laplacian(g);
lapl_g.fft_transform(1);

double abs_diff{0};
Expand All @@ -184,21 +183,21 @@ int test_vector_calculus(cmd_args const& args__)
std::cout << "values along z" << std::endl;
for (int z = 0; z < fft_grid[2]; z++) {
int idx = fft_grid.index_by_coord(0, 0, z);
std::cout << "z: " << static_cast<double>(z) / fft_grid[2]
<< " ∇(f * ∇g) = " << div_f_grad_g.value(idx)
std::cout << "z: " << static_cast<double>(z) / fft_grid[2] << " ∇(f * ∇g) = " << div_f_grad_g.value(idx)
<< " ∇f * ∇g + f ∆g = " << grad_f_grad_g.value(idx) + f.value(idx) * lapl_g.value(idx)
<< std::endl;
}
//if (abs_diff > 1e-6) {
// //std::cout << "pw=" << iv <<" ∇(f * ∇g) = " << v1 << " ∇f * ∇g + f ∆g = " << v2 << " diff=" << abs_diff << std::endl;
// std::cout << "pw=" << iv <<" diff=" << abs_diff << std::endl;
//}
// if (abs_diff > 1e-6) {
// //std::cout << "pw=" << iv <<" ∇(f * ∇g) = " << v1 << " ∇f * ∇g + f ∆g = " << v2 << " diff=" <<
// abs_diff << std::endl; std::cout << "pw=" << iv <<" diff=" << abs_diff << std::endl;
// }
}

return 0;
}

int main(int argn, char** argv)
int
main(int argn, char** argv)
{
cmd_args args(argn, argv,
{
Expand Down
4 changes: 2 additions & 2 deletions src/function3d/smooth_periodic_function.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -153,11 +153,11 @@ class Smooth_periodic_function
f_rg_.zero();

f_pw_local_ = mdarray<std::complex<real_type<T>>, 1>({gvecp_->gvec().count()}, mp,
mdarray_label("Smooth_periodic_function.f_pw_local_"));
mdarray_label("Smooth_periodic_function.f_pw_local_"));
f_pw_local_.zero();
if (gvecp_->comm_ortho_fft().size() != 1) {
f_pw_fft_ = mdarray<std::complex<real_type<T>>, 1>({gvecp_->count()}, mp,
mdarray_label("Smooth_periodic_function.f_pw_fft_"));
mdarray_label("Smooth_periodic_function.f_pw_fft_"));
f_pw_fft_.zero();
} else {
/* alias to f_pw_local array */
Expand Down
5 changes: 2 additions & 3 deletions src/potential/generate_pw_coeffs.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -58,9 +58,8 @@ Potential::generate_pw_coefs()
ctx_.gvec_fft().gather_pw_global(&fpw_fft[0], &rm_inv_pw_[0]);
}
default: {
fft::spfft_input<double>(fft, [&](int ir) -> double {
return effective_potential().rg().value(ir) * ctx_.theta(ir);
});
fft::spfft_input<double>(
fft, [&](int ir) -> double { return effective_potential().rg().value(ir) * ctx_.theta(ir); });
fft.forward(SPFFT_PU_HOST, reinterpret_cast<double*>(&fpw_fft[0]), SPFFT_FULL_SCALING);
ctx_.gvec_fft().gather_pw_global(&fpw_fft[0], &veff_pw_[0]);
}
Expand Down

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