make public

design_matrix/design_matrix.h

@@ -148,6 +148,8 @@ class DesignMatrix : public DesignMatrixBase {
             fill_T(stdb);
             // for opm we need to find first rows for each structure
 
+            std::cout << "Build PHI" << std::endl;
+
             std::vector<size_t> rows(stdb.size());
             size_t row=0;
             for (size_t s=0; s<stdb.size(); ++s) {
@@ -173,6 +175,25 @@ class DesignMatrix : public DesignMatrixBase {
             }
 
         }
+        void build(size_t &row, const Structure &st, const StDescriptors &st_d) {
+
+            double escale = 1;
+
+            if (scale) escale = st.eweight*eweightglob/st.natoms();
+            f.calc_phi_energy_row(Phi,row,escale,st,st_d);
+            if (force) {
+                double fscale = 1;
+                if (scale) fscale = st.fweight*fweightglob/st.natoms()/3.0;///f_std_dev;
+                f.calc_phi_force_rows(Phi,row,fscale,st,st_d);
+            }
+            if (stress) {
+                double sscale_arr[6] {1,1,1,1,1,1};
+                if (scale)
+                    for(size_t xy=0;xy<6;++xy)
+                        sscale_arr[xy] = st.sweight*sweightglob/6.0;///s_std_dev[xy];
+                f.calc_phi_stress_rows(Phi,row,sscale_arr,st,st_d);
+            }
+        }
 
     private:
         Config &config;
@@ -300,24 +321,5 @@ class DesignMatrix : public DesignMatrixBase {
                 }
             }
         }
-        void build(size_t &row, const Structure &st, const StDescriptors &st_d) {
-
-            double escale = 1;
-
-            if (scale) escale = st.eweight*eweightglob/st.natoms();
-            f.calc_phi_energy_row(Phi,row,escale,st,st_d);
-            if (force) {
-                double fscale = 1;
-                if (scale) fscale = st.fweight*fweightglob/st.natoms()/3.0;///f_std_dev;
-                f.calc_phi_force_rows(Phi,row,fscale,st,st_d);
-            }
-            if (stress) {
-                double sscale_arr[6] {1,1,1,1,1,1};
-                if (scale)
-                    for(size_t xy=0;xy<6;++xy)
-                        sscale_arr[xy] = st.sweight*sweightglob/6.0;///s_std_dev[xy];
-                f.calc_phi_stress_rows(Phi,row,sscale_arr,st,st_d);
-            }
-        }
 };
 #endif