Merge pull request #1 from mir-group/david/development

Cleans up y_grad and removes loop
mir-group · Jan 10, 2020 · 58bd607 · 58bd607
2 parents fdde161 + eaa4ea5
commit 58bd607
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diff --git a/src/ace.h b/src/ace.h
@@ -77,8 +77,8 @@ class DescriptorCalculator{
 
 // Spherical harmonics.
 void get_Y(std::vector<double> & Y, std::vector<double> & Yx,
-           std::vector<double> & Yy, std::vector<double> & Yz, double x,
-           double y, double z, int l);
+           std::vector<double> & Yy, std::vector<double> & Yz, const double x,
+           const double y, const double z, const int l);
 
 // Radial basis sets.
 void equispaced_gaussians(double * basis_vals, double * basis_derivs,