modifying C++ energy calculation to match split-op code.

contents/quantum_systems/code/c++/energy.cpp

@@ -3,48 +3,50 @@
 
 #include <fftw3.h>
 
-void fft(std::vector<std::complex<double>> x, bool inverse) {
- std::vector<std::complex<double>> y(x.size());
- for (size_t i = 0; i < x.size(); i++) {
- y.push_back(std::complex(0.0, 0.0));
- }
-
+void fft(std::vector<std::complex<double>> &x, bool inverse) {
+ std::vector<std::complex<double>> y(x.size(), std::complex<double>(0.0, 0.0));
+
  fftw_plan p;
 
- p = fftw_plan_dft_1d(x.size(), reinterpret_cast<fftw_complex*>(x.data()),
- reinterpret_cast<fftw_complex*>(y.data()),
- (inverse ? FFTW_BACKWARD : FFTW_FORWARD), FFTW_ESTIMATE);
+ fftw_complex *in = reinterpret_cast<fftw_complex*>(x.data());
+ fftw_complex *out = reinterpret_cast<fftw_complex*>(y.data());
+
+ p = fftw_plan_dft_1d(x.size(), in, out,
+ (inverse ? FFTW_BACKWARD : FFTW_FORWARD), FFTW_ESTIMATE);
+
 
  fftw_execute(p);
  fftw_destroy_plan(p);
 
  for (size_t i = 0; i < x.size(); ++i) {
- x[i] = y[i] / sqrt((double)x.size());
+ x[i] = y[i] / sqrt(static_cast<double>(x.size()));
  }
 }
 
-double calculate_energy(std::vector<std::complex<double>> wfc, std::vector<std::complex<double>> h_r,
- std::vector<std::complex<double>> h_k, double dx, size_t size) {
+double calculate_energy(std::vector<std::complex<double>> wfc,
+ std::vector<std::complex<double>> h_r,
+ std::vector<std::complex<double>> h_k,
+ double dx, size_t size) {
  std::vector<std::complex<double>> wfc_k(wfc);
  std::vector<std::complex<double>> wfc_c(size);
  fft(wfc_k, false);
 
  for (size_t i = 0; i < size; ++i) {
- wfc_c.push_back(conj(wfc[i]));
+ wfc_c[i] = conj(wfc[i]);
  }
 
  std::vector<std::complex<double>> energy_k(size);
  std::vector<std::complex<double>> energy_r(size);
 
  for (size_t i = 0; i < size; ++i) {
- energy_k.push_back(wfc_k[i] * h_k[i]);
+ energy_k[i] = wfc_k[i] * pow(h_k[i], 2);
  }
 
  fft(energy_k, true);
 
  for (size_t i = 0; i < size; ++i) {
- energy_k[i] *= wfc_c[i];
- energy_r.push_back(wfc_c[i] * h_r[i] * wfc[i]);
+ energy_k[i] *= 0.5 * wfc_c[i];
+ energy_r[i] = wfc_c[i] * h_r[i] * wfc[i];
  }
 
  double energy_final = 0;

contents/quantum_systems/quantum_systems.md

@@ -232,7 +232,7 @@ This ultimately looks like this:
 {% sample lang="c" %}
 [import:29-, lang:"c_cpp"](code/c/energy.c)
 {% sample lang="cpp" %}
-[import:26-57, lang:"c_cpp"](code/c++/energy.cpp)
+[import:26-, lang:"c_cpp"](code/c++/energy.cpp)
 {% sample lang="py" %}
 [import:4-17, lang:"python"](code/python/energy.py)
 {% endmethod %}

contents/split-operator_method/code/c++/split_op.cpp

@@ -79,21 +79,20 @@ struct Operators {
  vector_complex wfc;
 };
 
-void fft(vector_complex &x, int n, bool inverse) {
- complex y[n];
- memset(y, 0, sizeof(y));
+void fft(vector_complex &x, bool inverse) {
+ std::vector<std::complex<double>> y(x.size(), std::complex<double>(0.0, 0.0));
  fftw_plan p;
 
  fftw_complex *in = reinterpret_cast<fftw_complex*>(x.data());
- fftw_complex *out = reinterpret_cast<fftw_complex*>(y);
- p = fftw_plan_dft_1d(n, in, out,
+ fftw_complex *out = reinterpret_cast<fftw_complex*>(y.data());
+ p = fftw_plan_dft_1d(x.size(), in, out,
  (inverse ? FFTW_BACKWARD : FFTW_FORWARD), FFTW_ESTIMATE);
 
  fftw_execute(p);
  fftw_destroy_plan(p);
 
- for (size_t i = 0; i < n; ++i) {
- x[i] = y[i] / sqrt(static_cast<double>(n));
+ for (size_t i = 0; i < x.size(); ++i) {
+ x[i] = y[i] / sqrt(static_cast<double>(x.size()));
  }
 }
 
@@ -105,13 +104,13 @@ void split_op(Params &par, Operators &opr) {
  opr.wfc[j] *= opr.pe[j];
  }
 
- fft(opr.wfc, opr.size, false);
+ fft(opr.wfc, false);
 
  for (size_t j = 0; j < opr.size; ++j) {
  opr.wfc[j] *= opr.ke[j];
  }
 
- fft(opr.wfc, opr.size, true);
+ fft(opr.wfc, true);
 
  for (size_t j = 0; j < opr.size; ++j) {
  opr.wfc[j] *= opr.pe[j];
@@ -160,7 +159,7 @@ double calculate_energy(Params &par, Operators &opr) {
  vector_complex wfc_r(opr.wfc);
  vector_complex wfc_k(opr.wfc);
  vector_complex wfc_c(opr.size);
- fft(wfc_k, opr.size, false);
+ fft(wfc_k, false);
 
  for (size_t i = 0; i < opr.size; ++i) {
  wfc_c[i] = conj(wfc_r[i]);
@@ -173,7 +172,7 @@ double calculate_energy(Params &par, Operators &opr) {
  energy_k[i] = wfc_k[i] * pow(complex(par.k[i], 0.0), 2);
  }
 
- fft(energy_k, opr.size, true);
+ fft(energy_k, true);
 
  for (size_t i = 0; i < opr.size; ++i) {
  energy_k[i] *= 0.5 * wfc_c[i];

contents/split-operator_method/split-operator_method.md

@@ -145,7 +145,7 @@ The final step is to do the iteration, itself.
 {% sample lang="c" %}
 [import:98-148, lang:"c_cpp"](code/c/split_op.c)
 {% sample lang="cpp" %}
-[import:100-157, lang:"c_cpp"](code/c++/split_op.cpp)
+[import:99-156, lang:"c_cpp"](code/c++/split_op.cpp)
 {% sample lang="py" %}
 [import:57-95, lang:"python"](code/python/split_op.py)
 {% sample lang="hs" %}