[ENH] [WIP] Trying to improve ACSF example

src/examples/acsf.cpp

@@ -132,20 +132,25 @@ int main() {
         l4n::CutoffFunction2 cutoff2(8);
 
         /* Specify symmetry functions */
-        l4n::G2 sym_f1(&cutoff2, 1.9, 0.7);
-        l4n::G2 sym_f2(&cutoff2, 2.09, 0.8);
-        l4n::G2 sym_f3(&cutoff2, 0.01, 0.04);
-        l4n::G2 sym_f4(&cutoff2, 0.02, 0.04);
-        l4n::G2 sym_f5(&cutoff2, 2.09, 0.04);
-        l4n::G2 sym_f6(&cutoff2, 2.09, 0.04);
-        l4n::G2 sym_f7(&cutoff2, 2.09, 0.04);
-
-        l4n::G5 sym_f8(&cutoff2, 2.1, -1, 0.9);
-        l4n::G5 sym_f9(&cutoff2, 2.1, -1, 0.9);
-        l4n::G5 sym_f10(&cutoff2, 2.1, -1, 0.9);
-        l4n::G5 sym_f11(&cutoff2, 2.1, -1, 0.9);
-        l4n::G5 sym_f12(&cutoff2, 2.1, -1, 0.9);
-        l4n::G5 sym_f13(&cutoff2, 2.1, -1, 0.9);
+        l4n::G2 sym_f1(&cutoff2, 0, 0.7);
+        l4n::G2 sym_f2(&cutoff2, 0.1, 0.8);
+        l4n::G2 sym_f3(&cutoff2, 0.2, 0.04);
+        l4n::G2 sym_f4(&cutoff2, 0.3, 0.04);
+        l4n::G2 sym_f5(&cutoff2, 0.4, 0.04);
+        l4n::G2 sym_f6(&cutoff2, 0.5, 0.04);
+        l4n::G2 sym_f7(&cutoff2, 0.6, 0.04);
+
+        l4n::G5 sym_f8(&cutoff2, 0.7, -1, 0.9);
+        l4n::G5 sym_f9(&cutoff2, 0.8, -1, 0.9);
+        l4n::G5 sym_f10(&cutoff2, 0.9, -1, 0.9);
+        l4n::G5 sym_f11(&cutoff2, 1, -1, 0.9);
+        l4n::G5 sym_f12(&cutoff2, 1.1, -1, 0.9);
+        l4n::G5 sym_f13(&cutoff2, 1.2, -1, 0.9);
+        l4n::G5 sym_f14(&cutoff2, 1.3, -1, 0.9);
+        l4n::G5 sym_f15(&cutoff2, 1.4, -1, 0.9);
+        l4n::G5 sym_f16(&cutoff2, 1.5, -1, 0.9);
+        l4n::G5 sym_f17(&cutoff2, 1.6, -1, 0.9);
+        l4n::G5 sym_f18(&cutoff2, 1.7, -1, 0.9);
 
         std::vector<l4n::SymmetryFunction*> helium_sym_funcs = {&sym_f1,
                                                                 &sym_f2,
@@ -159,7 +164,12 @@ int main() {
                                                                 &sym_f10,
                                                                 &sym_f11,
                                                                 &sym_f12,
-                                                                &sym_f13};
+                                                                &sym_f13,
+                                                                &sym_f14,
+                                                                &sym_f15,
+                                                                &sym_f16,
+                                                                &sym_f17,
+                                                                &sym_f18};
 
         l4n::Element helium = l4n::Element("He",
                                            helium_sym_funcs);
@@ -201,7 +211,7 @@ int main() {
                                                                        l4n::SYMMETRY_FUNCTION_PARAMETER::SHIFT,
                                                                        l4n::SYMMETRY_FUNCTION_PARAMETER::ANGULAR_RESOLUTION};
 
-        param_optim.fit_ACSF_parameters(fitted_params, false);
+        param_optim.fit_ACSF_parameters(fitted_params, true);
 
         for(size_t i = 0; i < mse.get_dataset()->get_data()->at(0).first.size(); i++) {
             std::cout << mse.get_dataset()->get_data()->at(0).first.at(i) << " ";