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Fix psd output #208

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Fix psd output #208

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13e6374
Fine tuning the truncation algorithm
drjbarker Sep 9, 2024
57618ed
Fix PSD output
drjbarker Sep 10, 2024
8ff3e07
Use out of place fourier transform
drjbarker Sep 17, 2024
ef77937
Merge branch 'master' into fix-psd-output
drjbarker Sep 17, 2024
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7 changes: 4 additions & 3 deletions src/jams/thermostats/cuda_lorentzian.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -306,10 +306,11 @@ void CudaLorentzianThermostat::output_thermostat_properties(std::ostream& os) {

std::vector<double> CudaLorentzianThermostat::discrete_real_fourier_transform(std::vector<double>& x) {
int size = static_cast<int>(x.size());
std::vector<double> result(size);
fftw_plan plan = fftw_plan_r2r_1d(
size, //int n
x.data(), // double *in
x.data(), // double *out
result.data(), // double *out
FFTW_REDFT10, // fftw_r2r_kind kind
FFTW_ESTIMATE); // unsigned flags

Expand All @@ -318,11 +319,11 @@ std::vector<double> CudaLorentzianThermostat::discrete_real_fourier_transform(st

// normalise by the logical size of the DFT
// (see http://www.fftw.org/fftw3_doc/1d-Real_002deven-DFTs-_0028DCTs_0029.html#g_t1d-Real_002deven-DFTs-_0028DCTs_0029)
for (double &i : x) {
for (double &i : result) {
i /= 2*size;
}

return x;
return result;
}

double CudaLorentzianThermostat::classical_spectrum(double omega, double temperature, double eta_G) {
Expand Down