Merge branch 'develop' into 'main'

Subtracting mean for error prediction

See merge request !5

include/tadah/mlip/models/m_blr.h

@@ -210,10 +210,8 @@ class M_BLR: public M_Tadah_Base, public M_BLR_Train<BF> {
       dm.scale=false; // do not scale energy, forces and stresses
       dm.build(stdb,norm,dc);
 
-
       predicted_error = T_MDMT_diag(dm.Phi, Sigma);
-      double beta = config.template get<double>("BETA");
-      predicted_error += 1.0/beta;
+      double pmean = sqrt(predicted_error.mean());
 
       // compute energy, forces and stresses
       aed_type2 Tpred = T_dgemv(dm.Phi, weights);
@@ -225,22 +223,21 @@ class M_BLR: public M_Tadah_Base, public M_BLR_Train<BF> {
       for (size_t s=0; s<stdb.size(); ++s) {
         stdb_(s) = Structure(stdb(s));
 
-        predicted_error(i) = sqrt(predicted_error(i));
-
+        predicted_error(i) = (sqrt(predicted_error(i))-pmean)/stdb(s).natoms();
         stdb_(s).energy = Tpred(i++);
         if (config_pred.get<bool>("FORCE")) {
           for (size_t a=0; a<stdb(s).natoms(); ++a) {
             for (size_t k=0; k<3; ++k) {
-              predicted_error(i) = sqrt(predicted_error(i));
               stdb_(s).atoms[a].force[k] = Tpred(i++);
+              predicted_error(i) = (sqrt(predicted_error(i))-pmean);
             }
           }
         }
         if (config_pred.get<bool>("STRESS")) {
           for (size_t x=0; x<3; ++x) {
             for (size_t y=x; y<3; ++y) {
-              predicted_error(i) = sqrt(predicted_error(i));
               stdb_(s).stress(x,y) = Tpred(i++);
+              predicted_error(i) = (sqrt(predicted_error(i))-pmean);
               if (x!=y)
                 stdb_(s).stress(y,x) = stdb_(s).stress(x,y);
             }